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	hartrees
Energy at 0K	-876.879741
Energy at 298.15K	-876.880709
HF Energy	-876.879741
Nuclear repulsion energy	131.590239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1240	1240	99.89
2	A'	466	466	146.47
3	A'	289	289	3.27

Atom	x (Å)	y (Å)
P1	0.000	0.837
O2	1.473	0.872
Cl3	-0.693	-1.148

	P1	O2	Cl3
P1		1.4731	2.1025
O2	1.4731		2.9615
Cl3	2.1025	2.9615

Number	Element	Mulliken
1	P	0.844
2	O	-0.636
3	Cl	-0.208

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

using model chemistry: B97D3/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
	-1.578	0.740	0.000	1.743
CHELPG
AIM
ESP

	x	y	z
x	6.515	1.402	0.000
y	1.402	7.972	0.000
z	0.000	0.000	4.777

<r²>	83.786
(<r²>)^1/2	9.153