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	hartrees
Energy at 0K	-876.799302
Energy at 298.15K	-876.800164
HF Energy	-876.799302
Nuclear repulsion energy	128.925263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1179	1169	84.70
2	A'	458	454	129.85
3	A'	279	277	4.32

Atom	x (Å)	y (Å)
P1	0.000	0.857
O2	1.506	0.875
Cl3	-0.709	-1.168

	P1	O2	Cl3
P1		1.5063	2.1457
O2	1.5063		3.0137
Cl3	2.1457	3.0137

Number	Element	Mulliken
1	P	0.525
2	O	-0.306
3	Cl	-0.218

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

using model chemistry: B97D3/cc-pVDZ

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
	-1.323	1.262	0.000	1.828
CHELPG
AIM
ESP

	x	y	z
x	4.704	1.674	0.000
y	1.674	6.458	0.000
z	0.000	0.000	2.792

<r²>	86.030
(<r²>)^1/2	9.275