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	hartrees
Energy at 0K	-876.901812
Energy at 298.15K
HF Energy	-876.901812
Nuclear repulsion energy	130.294555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1213	1213	99.94
2	A'	453	453	141.06
3	A'	279	279	3.30

Atom	x (Å)	y (Å)
P1	0.000	0.845
O2	1.483	0.887
Cl3	-0.698	-1.163

	P1	O2	Cl3
P1		1.4839	2.1263
O2	1.4839		2.9939
Cl3	2.1263	2.9939

Number	Element	Mulliken
1	P	0.764
2	O	-0.580
3	Cl	-0.183

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

using model chemistry: BLYP/aug-cc-pCVTZ

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
	-1.608	0.842	0.000	1.815
CHELPG
AIM
ESP

	x	y	z
x	6.689	1.484	0.000
y	1.484	8.233	0.000
z	0.000	0.000	4.847

<r²>	85.464
(<r²>)^1/2	9.245