PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bicyclopentadienyl biphenyl zirconium
4647 Bicyclopentadienyl biphenyl zirconium
(Previous)
(Back)
(Next)
ΔHf: 87.9 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PULAY SHIFT=80 PM7
Bicyclopentadienyl biphenyl zirconium
H=87.93 HR=NIST
Zr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.60490752 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.42236528 +1 72.9349505 +1 0.0000000 +0 2 1 0
C 1.42426313 +1 108.0013769 +1 64.8496375 +1 3 2 1
C 1.42984335 +1 107.8755079 +1 0.4877104 +1 4 3 2
C 1.42266844 +1 73.3550161 +1 115.6381648 +1 2 1 3
C 2.56700595 +1 143.1963149 +1 26.2081194 +1 1 2 3
C 1.42325100 +1 74.6690547 +1 168.1247254 +1 7 1 2
C 1.42446143 +1 108.1184628 +1 65.7228184 +1 8 7 1
C 1.42244250 +1 108.0921816 +1 -0.9426262 +1 9 8 7
C 1.42350072 +1 72.0116868 +1 115.2478253 +1 7 1 8
C 2.20959701 +1 81.7530976 +1 55.9456673 +1 1 2 7
C 2.24671742 +1 100.2632643 +1 110.5690019 +1 1 2 12
C 1.38387005 +1 145.1222598 +1 -114.2999280 +1 12 1 2
C 1.39693577 +1 119.6469882 +1 -177.1762371 +1 14 12 1
C 1.39643849 +1 120.0808295 +1 0.2825588 +1 15 14 12
C 1.39423272 +1 120.1693503 +1 -0.5982636 +1 16 15 14
C 1.39681756 +1 119.4248012 +1 0.0617764 +1 17 16 15
C 1.38744076 +1 125.4357176 +1 68.9812366 +1 13 1 2
C 1.39776956 +1 120.3329160 +1 174.9953583 +1 19 13 1
C 1.39390902 +1 119.9232712 +1 -0.2292661 +1 20 19 13
C 1.39476288 +1 119.8290106 +1 -0.3649054 +1 21 20 19
C 1.39636702 +1 119.8194076 +1 0.2504606 +1 22 21 20
H 1.07389338 +1 124.1152783 +1 122.6110276 +1 2 1 6
H 1.07373251 +1 125.8150928 +1 176.1399322 +1 3 2 4
H 1.07251093 +1 125.8887857 +1 172.5141402 +1 4 3 5
H 1.07278809 +1 125.7925505 +1 173.4882936 +1 5 4 3
H 1.07435204 +1 125.6961842 +1 120.1934755 +1 6 2 1
H 1.07391455 +1 122.9229808 +1 121.7841594 +1 7 1 11
H 1.07350920 +1 125.9378006 +1 174.9918758 +1 8 7 9
H 1.07521196 +1 125.6937991 +1 175.8232881 +1 9 8 10
H 1.07229767 +1 126.0063667 +1 173.5566863 +1 10 9 8
H 1.07233763 +1 125.8188687 +1 120.0976548 +1 11 7 1
H 1.08687791 +1 120.2628336 +1 -179.7847235 +1 14 12 15
H 1.08574991 +1 120.1778152 +1 179.8971422 +1 15 14 16
H 1.08560776 +1 119.8594273 +1 -179.7296911 +1 16 15 17
H 1.08644496 +1 120.2555813 +1 -179.7322735 +1 17 16 18
H 1.11084567 +1 119.3559133 +1 -178.1762694 +1 18 17 16
H 1.08867443 +1 120.3623262 +1 -179.7358336 +1 19 13 20
H 1.08538574 +1 120.1399755 +1 179.9957053 +1 20 19 21
H 1.08531457 +1 120.1157163 +1 -179.7705773 +1 21 20 22
H 1.08573791 +1 119.9950372 +1 -179.8098872 +1 22 21 23
H 1.09255434 +1 119.2241328 +1 -179.0402198 +1 23 22 21