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	hartrees
Energy at 0K	-876.526508
Energy at 298.15K	-876.527541
HF Energy	-876.526508
Nuclear repulsion energy	133.635597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1312	1312	114.21
2	A'	510	510	169.86
3	A'	312	312	3.95

Atom	x (Å)	y (Å)
P1	0.000	0.825
O2	1.459	0.839
Cl3	-0.687	-1.122

	P1	O2	Cl3
P1		1.4591	2.0646
O2	1.4591		2.9072
Cl3	2.0646	2.9072

Number	Element	Mulliken
1	P	0.815
2	O	-0.624
3	Cl	-0.191

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

using model chemistry: PBE1PBE/aug-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
	-1.724	0.624	0.000	1.834
CHELPG
AIM
ESP

	x	y	z
x	6.188	1.257	0.000
y	1.257	7.492	0.000
z	0.000	0.000	4.631

<r²>	81.584
(<r²>)^1/2	9.032