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	hartrees
Energy at 0K	-876.502523
Energy at 298.15K	-876.503419
HF Energy	-876.348514
Nuclear repulsion energy	131.203684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1250	1250	90.93
2	A'	470	470	188.18
3	A'	296	296	7.12

Atom	x (Å)	y (Å)
P1	0.000	0.844
O2	1.475	0.864
Cl3	-0.694	-1.152

	P1	O2	Cl3
P1		1.4753	2.1131
O2	1.4753		2.9613
Cl3	2.1131	2.9613

Number	Element	Mulliken
1	P	0.721
2	O	-0.437
3	Cl	-0.284

All results from a given calculation for OPCl (Phosphorus oxychloride)

using model chemistry: B2PLYP/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.409	1.615	0.000	2.143
CHELPG
AIM
ESP

	x	y	z
x	4.782	1.718	0.000
y	1.718	6.559	0.000
z	0.000	0.000	2.787

<r²>	84.644
(<r²>)^1/2	9.200