Accuracy
triphenyl phosphine oxide r
1400 Triphenyl phosphine oxide (Geo)
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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.
Triphenyl phosphine oxide
<P=O> <P-C> GR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.51684500 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.84572800 +1 112.8633474 +1 0.0000000 +0 1 2 0
C 1.83721264 +1 112.9665089 +1 119.9388689 +1 1 2 3
C 1.83721003 +1 112.8787238 +1 120.0458927 +1 1 2 4
C 1.40399961 +1 122.2465669 +1 -150.8427538 +1 3 1 2
C 1.39360383 +1 119.7582976 +1 -179.2364170 +1 6 3 1
C 1.39330094 +1 120.4204108 +1 -0.1649432 +1 7 6 3
C 1.39114084 +1 119.8879272 +1 -0.3362785 +1 8 7 6
C 1.39601996 +1 120.4668864 +1 0.1778735 +1 9 8 7
C 1.40474397 +1 122.1849405 +1 -151.6870266 +1 4 1 2
C 1.39340815 +1 119.7879286 +1 -179.1835785 +1 11 4 1
C 1.39331667 +1 120.4311023 +1 -0.1450594 +1 12 11 4
C 1.39111739 +1 119.8822954 +1 -0.3585029 +1 13 12 11
C 1.39601854 +1 120.4739832 +1 0.1778195 +1 14 13 12
C 1.40471400 +1 122.2147907 +1 -152.7797555 +1 5 1 2
C 1.39336192 +1 119.7948056 +1 -179.2895364 +1 16 5 1
C 1.39340924 +1 120.4245925 +1 -0.1539156 +1 17 16 5
C 1.39112352 +1 119.8871733 +1 -0.3260975 +1 18 17 16
C 1.39605605 +1 120.4682566 +1 0.1611188 +1 19 18 17
H 1.09498378 +1 122.5686143 +1 -179.3050244 +1 6 3 7
H 1.08794033 +1 119.6597820 +1 -179.8037164 +1 7 6 8
H 1.08835069 +1 120.0108324 +1 -179.7804875 +1 8 7 9
H 1.08851152 +1 120.0079072 +1 -179.7412800 +1 9 8 10
H 1.09957662 +1 117.8675754 +1 -179.1396246 +1 10 9 8
H 1.09519892 +1 122.5740882 +1 -179.2883656 +1 11 4 12
H 1.08793959 +1 119.6598549 +1 -179.8086280 +1 12 11 13
H 1.08834483 +1 120.0167697 +1 -179.7692441 +1 13 12 14
H 1.08848779 +1 120.0023458 +1 -179.7502317 +1 14 13 15
H 1.09977988 +1 117.8660405 +1 -179.1579625 +1 15 14 13
H 1.09511635 +1 122.5707321 +1 -179.2613830 +1 16 5 17
H 1.08789757 +1 119.6658365 +1 -179.7888632 +1 17 16 18
H 1.08836700 +1 120.0040527 +1 -179.7725665 +1 18 17 19
H 1.08852317 +1 120.0112360 +1 -179.7360218 +1 19 18 20
H 1.09991052 +1 117.8693270 +1 -179.1723751 +1 20 19 18