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	hartrees
Energy at 0K	-876.426849
Energy at 298.15K	-876.427758
HF Energy	-876.281458
Nuclear repulsion energy	131.355727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1235	1172	77.31
2	A'	492	467	172.57
3	A'	298	283	6.38

Atom	x (Å)	y (Å)
P1	0.000	0.835
O2	1.486	0.861
Cl3	-0.699	-1.142

	P1	O2	Cl3
P1		1.4858	2.0974
O2	1.4858		2.9640
Cl3	2.0974	2.9640

Number	Element	Mulliken
1	P	0.666
2	O	-0.409
3	Cl	-0.257

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

using model chemistry: B2PLYP/6-31G*

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
	-1.324	1.347	0.000	1.889
CHELPG
AIM
ESP

	x	y	z
x	4.722	1.649	0.000
y	1.649	6.246	0.000
z	0.000	0.000	2.845

<r²>	83.976
(<r²>)^1/2	9.164