PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)n2c2 (lajmoy)
5346 Cd(II)N2C2 (LAJMOY)
(Previous)
(Back)
(Next)
ΔHf: 15.8 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
Cd(II)N2C2 (LAJMOY)
H=15.8 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.59869889 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.59401379 +1 71.4448385 +1 0.0000000 +0 1 2 0
C 2.16719815 +1 104.1211147 +1 100.0117780 +1 1 2 3
C 1.48754455 +1 111.6909151 +1 -105.6734070 +1 2 1 3
C 1.49373610 +1 107.7872008 +1 121.3876136 +1 2 1 5
C 1.49026809 +1 109.2411335 +1 134.1053698 +1 3 1 2
C 1.54965432 +1 111.1251877 +1 -45.9683312 +1 6 2 1
C 2.16700786 +1 103.9030986 +1 159.4256839 +1 1 2 4
C 1.49002255 +1 109.1976161 +1 118.3291746 +1 2 1 6
C 1.48781113 +1 111.7963864 +1 120.3087652 +1 3 1 7
H 1.08127179 +1 102.8542702 +1 87.8751804 +1 4 1 2
H 1.07523955 +1 107.8237674 +1 -120.5019457 +1 4 1 12
H 1.08063840 +1 103.2534375 +1 -120.8549660 +1 4 1 13
H 1.10483983 +1 109.0215814 +1 -58.1399968 +1 5 2 1
H 1.09920573 +1 114.0002611 +1 -121.4877970 +1 5 2 15
H 1.10282996 +1 109.7907716 +1 -122.1670477 +1 5 2 16
H 1.11350581 +1 108.3535832 +1 120.0593782 +1 6 2 8
H 1.11056045 +1 112.2247727 +1 117.6966547 +1 6 2 18
H 1.10397748 +1 109.2150355 +1 62.9410170 +1 7 3 1
H 1.09881024 +1 114.0377430 +1 121.5525985 +1 7 3 20
H 1.10511034 +1 109.3593019 +1 121.9044436 +1 7 3 21
H 1.11048344 +1 108.9077927 +1 -170.2392428 +1 8 6 2
H 1.11324886 +1 109.2707158 +1 116.4286587 +1 8 6 23
H 1.07536022 +1 107.8146364 +1 41.2677496 +1 9 1 2
H 1.08065400 +1 103.2709017 +1 -120.8326736 +1 9 1 25
H 1.08124745 +1 102.8640737 +1 -118.6886901 +1 9 1 26
H 1.10508445 +1 109.3462546 +1 -53.5887683 +1 10 2 1
H 1.09887135 +1 114.0416808 +1 -121.9405054 +1 10 2 28
H 1.10398545 +1 109.2025122 +1 -121.5151409 +1 10 2 29
H 1.10288159 +1 109.7626474 +1 57.9059246 +1 11 3 1
H 1.09926987 +1 113.9918047 +1 122.1641555 +1 11 3 31
H 1.10482112 +1 109.0536255 +1 121.4757022 +1 11 3 32