PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Mn(CO)C8 (BUTMNC)
3242 Mn(CO)C8 (BUTMNC)
(Previous)
(Back)
(Next)
ΔHf: 11.9 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
Mn(CO)C8 (BUTMNC)
H=11.9 HR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 3.52162324 +1 0.0000000 +0 0.0000000 +0 1 0 0
Mn 1.84220699 +1 29.5833431 +1 0.0000000 +0 1 2 0
C 2.13291732 +1 89.5208761 +1 162.8792516 +1 3 1 2
H 2.22818271 +1 51.9993997 +1 176.4466443 +1 2 1 3
H 1.79025000 +1 65.1983601 +1 -91.5183991 +1 5 2 1
O 1.14994494 +1 150.1145846 +1 -179.7023615 +1 1 2 3
C 1.44030675 +1 69.9059399 +1 157.3894991 +1 4 3 1
C 1.44404056 +1 119.2694341 +1 -52.2917519 +1 8 4 3
C 1.44442369 +1 78.3979494 +1 115.7500298 +1 2 1 5
C 1.43993445 +1 119.2391839 +1 -0.1739347 +1 9 8 4
C 1.43998078 +1 119.2039718 +1 -27.7665313 +1 10 2 1
H 1.09923995 +1 120.6440892 +1 174.7853151 +1 8 4 9
H 1.09924248 +1 119.9114152 +1 174.9659192 +1 9 8 11
H 1.09923355 +1 119.8891375 +1 174.9787615 +1 10 2 12
H 1.09303921 +1 110.6597486 +1 -118.4085642 +1 4 3 8
H 1.09322097 +1 118.2232122 +1 -128.0186327 +1 4 3 16
H 1.09312441 +1 122.6813727 +1 -49.5979989 +1 11 9 8
H 1.09311845 +1 119.5870597 +1 -146.2460678 +1 11 9 18
H 1.09299365 +1 122.7080002 +1 -49.5529408 +1 12 10 2
H 1.09312622 +1 119.5716770 +1 -146.2139186 +1 12 10 20
H 1.09921758 +1 144.4096506 +1 126.1509230 +1 2 1 10
C 1.09300183 +1 33.0076349 +1 19.1237519 +1 5 2 6