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	hartrees
Energy at 0K	-876.523404
Energy at 298.15K	-876.524364
HF Energy	-876.523404
Nuclear repulsion energy	133.644725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1320	1320	107.26
2	A'	512	512	168.61
3	A'	312	312	4.10

Atom	x (Å)	y (Å)
P1	0.000	0.824
O2	1.458	0.842
Cl3	-0.686	-1.124

	P1	O2	Cl3
P1		1.4579	2.0651
O2	1.4579		2.9084
Cl3	2.0651	2.9084

Number	Element	Mulliken
1	P	0.536
2	O	-0.355
3	Cl	-0.181

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

using model chemistry: PBE1PBE/cc-pV(T+d)Z

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
	-1.660	0.701	0.000	1.802
CHELPG
AIM
ESP

	x	y	z
x	5.177	1.356	0.000
y	1.356	6.695	0.000
z	0.000	0.000	3.624

<r²>	81.434
(<r²>)^1/2	9.024