Accuracy
po(ocn)3r
1426 PO(OCN)3 (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.
PM6-D3H4 PRECISE
PO(OCN)3
<P=O> <P-N> GR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.47442300 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.67978300 +1 115.4571000 +1 0.0000000 +0 1 2 0
N 1.68600511 +1 115.2925308 +1 120.1252494 +1 1 2 3
N 1.68605479 +1 115.3342476 +1 119.7760082 +1 1 2 4
C 1.24019557 +1 132.7044343 +1 -81.4824314 +1 3 1 2
C 1.24006730 +1 132.4321332 +1 -80.4120835 +1 4 1 2
C 1.24024225 +1 132.3442183 +1 -80.2645459 +1 5 1 2
O 1.16422926 +1 164.1962274 +1 -179.9746749 +1 6 1 3
O 1.16436735 +1 163.9927871 +1 179.9495402 +1 7 1 4
O 1.16431340 +1 163.9467844 +1 179.9580855 +1 8 1 5