Accuracy

###
1511 Methyl isothiocyanate

(Previous) (Back) (Next) Geometry predicted using PM7

###  |  |
# | Species | Formula
1501 | 1-Heptanethiol | C7H16S |
1502 | Benzyl methyl sulfide | C8H10S |
1503 | Ethyl phenyl sulfide | C8H10S |
1504 | Di-tert-butyl sulfide | C8H18S |
1505 | Diisobutyl sulfide | C8H18S |
1506 | Diphenyl sulfide | C12H10S |
1507 | Sulfur nitride (Geo) | NS |
1508 | Sulfur nitride | NS |
1509 | Hydrogen isothiocyanate | HCNS |
1510 | Methyl isothiocyanate (Geo) | C2H3NS |
1511 | Methyl isothiocyanate | C2H3NS |
1512 | Methyl thiocyanate | C2H3NS |
1513 | Ethanethioamide | C2H5NS |
1514 | 4-Methylthiazole | C4H5NS |
1515 | Benzothiazole | C7H5NS |
1516 | Benzenecarbothioamide | C7H8NS |
1517 | N,N-(Dimethyl)thiobenzamide | C9H11NS |
1518 | Phenothiazine | C12H9NS |
1519 | Thiourea | CH4N2S |
1520 | Tetramethylthiourea | C5H12N2S |
1521 | 4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazine | C10H19N5S |

ΔHf: 27.1 kcal/mol
Dipole: 4.0 Debye, REF:
I.P.: 9.4 eV, REF:

    Methyl isothiocyanate
     D=4.03 H=27.1 HR=WEPH1968 DR=MCC1963 I=9.37 IR=LLNBS82
      N    -0.04803520 +1  -0.07441630 +1   0.17456251 +1
      C     1.31298420 +1  -0.14778930 +1  -0.28297588 +1
      H     1.82869363 +1   0.83438532 +1  -0.23770353 +1
      H     1.86247964 +1  -0.84773740 +1   0.38171916 +1
      H     1.40427164 +1  -0.53275014 +1  -1.32029697 +1
      C    -1.04051404 +1   0.47589718 +1  -0.25130023 +1
      S    -2.47542684 +1   1.00385687 +1  -0.45821312 +1