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	hartrees
Energy at 0K	-876.765545
Energy at 298.15K	-876.766408
HF Energy	-876.765545
Nuclear repulsion energy	130.029131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1205	1184	112.90
2	A'	457	449	150.10
3	A'	282	277	5.35

Atom	x (Å)	y (Å)
P1	0.000	0.847
O2	1.492	0.877
Cl3	-0.702	-1.160

	P1	O2	Cl3
P1		1.4924	2.1268
O2	1.4924		2.9946
Cl3	2.1268	2.9946

Number	Element	Mulliken
1	P	0.522
2	O	-0.373
3	Cl	-0.149

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

using model chemistry: B97D3/6-31+G**

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
	-1.577	1.177	0.000	1.967
CHELPG
AIM
ESP

	x	y	z
x	5.888	1.763	0.000
y	1.763	7.367	0.000
z	0.000	0.000	3.544

<r²>	85.579
(<r²>)^1/2	9.251