Date: Thu Mar 11 09:02:29 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6 |
PM6-DH2X |
PM6-DH+ |
RM1 |
| CHCl | Chloromethylene | 80.00 |
-5.54 |
-4.06 |
-4.06 |
-4.06 |
-4.06 |
-2.72 |
| CH3Cl | Methyl chloride | -20.00 |
3.46 |
9.72 |
4.94 |
4.93 |
4.93 |
1.16 |
| CH4Cl | CH3ClH(+) | 189.00 |
2.63 |
-7.33 |
-11.96 |
-11.99 |
-11.99 |
-8.27 |
| C2HCl | Chloroacetylene | 51.10 |
5.85 |
2.26 |
2.32 |
2.25 |
2.25 |
-8.34 |
| C2H3Cl | Chloroethylene | 8.60 |
-3.33 |
-1.37 |
-2.76 |
-2.86 |
-2.86 |
-2.63 |
| C2H5Cl | Chloroethane | -26.80 |
1.27 |
9.62 |
2.94 |
2.80 |
2.80 |
0.40 |
| C3H5Cl | 2-Chloropropene | -5.00 |
-2.57 |
3.85 |
-2.34 |
-2.68 |
-2.68 |
0.75 |
| C3H7Cl | 1-Chloropropane | -31.60 |
0.94 |
10.97 |
2.64 |
2.27 |
2.27 |
-0.01 |
| C3H7Cl | 2-Chloropropane | -34.60 |
-0.64 |
10.55 |
0.54 |
0.14 |
0.14 |
-0.55 |
| C4H9Cl | 1-Chloro-2-methylpropane | -38.10 |
1.09 |
14.50 |
3.07 |
2.28 |
2.28 |
-0.25 |
| C4H9Cl | 2-Chloro-2-methylpropane | -43.00 |
-2.25 |
12.62 |
-2.03 |
-2.81 |
-2.81 |
-2.07 |
| C5H11Cl | 1-Chloropentane | -41.80 |
1.11 |
14.37 |
2.93 |
2.07 |
2.07 |
0.21 |
| C6H5Cl | Chlorobenzene | 13.01 |
0.06 |
-0.30 |
0.66 |
-0.40 |
-0.40 |
1.13 |
| C7H7Cl | Benzyl chloride | 4.50 |
2.13 |
5.21 |
4.96 |
3.35 |
3.35 |
1.26 |
| C8H9Cl | 1-Chloro-4-ethylbenzene | -0.90 |
0.59 |
6.94 |
1.45 |
-0.39 |
-0.39 |
2.05 |
| C10H7Cl | 1-Chloronaphthalene | 27.50 |
2.38 |
0.79 |
2.89 |
0.23 |
0.23 |
1.74 |
| C10H7Cl | 2-Chloronaphthalene | 32.80 |
-2.66 |
-5.13 |
-3.06 |
-5.62 |
-5.62 |
-3.77 |
| CHCl2 | CHCl2(+) | 212.00 |
9.98 |
-1.05 |
-1.04 |
-1.08 |
-1.08 |
3.36 |
| CH2Cl2 | Dichloromethane | -22.96 |
4.75 |
6.48 |
5.09 |
5.04 |
5.04 |
1.78 |
| C2H2Cl2 | 1,1-Dichloroethylene | 0.60 |
-0.44 |
-0.70 |
-1.92 |
-2.14 |
-2.14 |
0.71 |
| C2H2Cl2 | cis-Dichloroethylene | 1.00 |
-0.75 |
-0.22 |
-0.08 |
-0.33 |
-0.33 |
-0.38 |
| C2H2Cl2 | trans-1,2-Dichloroethylene | 1.10 |
-1.28 |
-2.78 |
-2.50 |
-2.77 |
-2.77 |
-1.73 |
| C2H2Cl2 | trans-Dichloroethylene | 1.20 |
-1.38 |
-2.88 |
-2.60 |
-2.87 |
-2.87 |
-1.83 |
| C2H4Cl2 | 1,1-Dichloroethane | -30.50 |
-1.06 |
4.38 |
-0.48 |
-0.74 |
-0.74 |
-1.15 |
| C2H4Cl2 | trans-1,2-Dichloroethane | -30.30 |
0.38 |
3.51 |
0.68 |
0.38 |
0.38 |
-3.37 |
| C3H6Cl2 | 1,2-Dichloropropane | -38.90 |
-1.51 |
5.48 |
-0.59 |
-1.27 |
-1.27 |
-3.72 |
| C6H4Cl2 | 1,2-Dichlorobenzene | 7.89 |
-2.03 |
-1.52 |
-0.31 |
-1.76 |
-1.76 |
0.25 |
| C6H4Cl2 | 1,3-Dichlorobenzene | 6.72 |
-2.31 |
-3.93 |
-2.58 |
-4.02 |
-4.02 |
-0.41 |
| C6H4Cl2 | 1,4-Dichlorobenzene | 5.88 |
-1.54 |
-3.07 |
-1.72 |
-3.14 |
-3.15 |
0.19 |
| CHCl3 | Chloroform | -24.66 |
4.74 |
3.68 |
3.69 |
3.59 |
3.59 |
2.74 |
| C2HCl3 | Trichloroethylene | -2.00 |
-1.60 |
-3.39 |
-3.10 |
-3.55 |
-3.55 |
-1.59 |
| C2H3Cl3 | 1,1,1-Trichloroethane | -35.50 |
-0.81 |
3.25 |
-1.35 |
-1.75 |
-1.75 |
1.69 |
| C2H3Cl3 | 1,2,2-Trichloroethane | -35.42 |
1.71 |
3.71 |
2.59 |
1.99 |
1.87 |
-0.55 |
| C6H3Cl3 | 1,2,3-Trichlorobenzene | 1.97 |
-2.79 |
-1.62 |
-0.14 |
-2.02 |
-2.02 |
0.56 |
| C6H3Cl3 | 1,2,4-Trichlorobenzene | 1.16 |
-3.21 |
-4.07 |
-2.47 |
-4.31 |
-4.31 |
-0.35 |
| C6H3Cl3 | 1,3,5-Trichlorobenzene | -0.61 |
-2.68 |
-5.74 |
-3.99 |
-5.83 |
-5.83 |
-0.02 |
| C2H2Cl4 | 1,1,2,2-Tetrachloroethane | -37.20 |
1.13 |
2.30 |
2.85 |
2.08 |
2.07 |
-0.29 |
| C2H2Cl4 | 1,2,2,2-Tetrachloroethane | -32.42 |
-4.43 |
-1.30 |
-2.33 |
-3.09 |
-3.10 |
-3.01 |
| C6H2Cl4 | 1,2,3,4-Tetrachlorobenzene | -6.07 |
-0.86 |
0.88 |
2.63 |
0.32 |
0.32 |
3.33 |
| C6H2Cl4 | 1,2,3,5-Tetrachlorobenzene | -8.34 |
0.32 |
-0.04 |
1.84 |
-0.45 |
-0.45 |
4.20 |
| C6H2Cl4 | 1,2,4,5-Tetrachlorobenzene | -7.80 |
-0.15 |
-0.42 |
1.46 |
-0.82 |
-0.82 |
3.64 |
| C2HCl5 | Pentachloroethane | -33.90 |
-4.47 |
-0.36 |
0.15 |
-0.95 |
-0.96 |
-1.82 |
| C6HCl5 | Pentachlorobenzene | -9.56 |
-2.96 |
-0.78 |
1.25 |
-1.52 |
-1.52 |
2.07 |
| C6H6Cl6 | gamma Hexachlorocyclohexane | -70.70 |
-5.22 |
-0.09 |
3.46 |
-0.24 |
-0.25 |
-5.79 |