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	hartrees
Energy at 0K	-876.903111
Energy at 298.15K
HF Energy	-876.903111
Nuclear repulsion energy	133.524396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1312	1312	115.32
2	A'	508	508	169.96
3	A'	311	311	3.93

Atom	x (Å)	y (Å)
P1	0.000	0.826
O2	1.459	0.841
Cl3	-0.687	-1.124

	P1	O2	Cl3
P1		1.4593	2.0672
O2	1.4593		2.9098
Cl3	2.0672	2.9098

Number	Element	Mulliken
1	P	0.780
2	O	-0.617
3	Cl	-0.162

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

using model chemistry: mPW1PW91/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
	-1.731	0.647	0.000	1.848
CHELPG
AIM
ESP

	x	y	z
x	6.174	1.263	0.000
y	1.263	7.481	0.000
z	0.000	0.000	4.613

<r²>	81.674
(<r²>)^1/2	9.037