Accuracy
Mo(VI)C4O2 (ACESIK)
4812 Mo(VI)C4O2 (ACESIK)
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Geometry predicted using PM7
ΔHf: -53.0 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
Mo(VI)C4O2 (ACESIK)
H=-53.0 HR=PW91D
Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.16421214 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.89192300 +1 92.5088084 +1 0.0000000 +0 1 2 0
H 1.10184284 +1 93.8980572 +1 50.1871850 +1 2 1 3
C 2.20523826 +1 72.8480289 +1 127.6912792 +1 1 2 3
H 1.08410899 +1 104.2499539 +1 -60.9515608 +1 5 1 2
H 1.07923727 +1 116.2817699 +1 -120.2307961 +1 5 1 6
C 2.19214514 +1 129.4558182 +1 -51.7913424 +1 1 2 5
H 1.08741711 +1 101.9448438 +1 -144.7738442 +1 8 1 2
H 1.07795459 +1 120.3211911 +1 -121.9683465 +1 8 1 9
H 1.08834468 +1 101.2915491 +1 -122.0906945 +1 8 1 10
C 1.38045636 +1 152.5987469 +1 178.7692767 +1 3 1 2
H 1.09989264 +1 106.3304626 +1 -164.3047290 +1 12 3 1
H 1.09808187 +1 108.4720777 +1 -119.1039514 +1 12 3 13
H 1.09802005 +1 110.0907568 +1 -121.2398058 +1 12 3 14
H 1.08324755 +1 115.6165698 +1 -115.1930958 +1 2 1 4
H 1.08307451 +1 105.6544810 +1 -121.0006731 +1 5 1 7
C 2.19260311 +1 128.5317089 +1 104.8954279 +1 1 2 8
H 1.08660500 +1 102.4911137 +1 142.7834243 +1 18 1 2
H 1.07765700 +1 120.2864498 +1 122.4897580 +1 18 1 19
H 1.08849881 +1 100.6874538 +1 121.6118303 +1 18 1 20
O 1.89620202 +1 92.1780016 +1 75.5617068 +1 1 2 18
C 1.38182883 +1 150.1816898 +1 -178.0628507 +1 22 1 2
H 1.09849266 +1 109.1681361 +1 74.3606214 +1 23 22 1
H 1.09979748 +1 106.0576135 +1 119.2467698 +1 23 22 24
H 1.09725137 +1 109.5973426 +1 119.3283026 +1 23 22 25
H 1.08502358 +1 112.7865941 +1 -130.5891128 +1 2 1 16