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	hartrees
Energy at 0K	-876.876351
Energy at 298.15K	-876.877243
HF Energy	-876.876351
Nuclear repulsion energy	131.578560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1247	1247	92.55
2	A'	467	467	144.14
3	A'	290	290	3.49

Atom	x (Å)	y (Å)
P1	0.000	0.837
O2	1.471	0.875
Cl3	-0.692	-1.150

	P1	O2	Cl3
P1		1.4718	2.1036
O2	1.4718		2.9631
Cl3	2.1036	2.9631

Number	Element	Mulliken
1	P	0.536
2	O	-0.347
3	Cl	-0.189

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

using model chemistry: B97D3/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
	-1.506	0.816	0.000	1.713
CHELPG
AIM
ESP

	x	y	z
x	5.371	1.503	0.000
y	1.503	7.082	0.000
z	0.000	0.000	3.649

<r²>	83.631
(<r²>)^1/2	9.145