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	hartrees
Energy at 0K	-876.604201
Energy at 298.15K
HF Energy	-876.407794
Nuclear repulsion energy	132.550456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1254	1254	92.37
2	A'	492	492	171.31
3	A'	302	302	3.93

Atom	x (Å)	y (Å)
P1	0.000	0.831
O2	1.470	0.849
Cl3	-0.692	-1.132

	P1	O2	Cl3
P1		1.4705	2.0815
O2	1.4705		2.9330
Cl3	2.0815	2.9330

Number	Element	Mulliken
1	P	0.798
2	O	-0.611
3	Cl	-0.186

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

using model chemistry: B2PLYP/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
	-1.667	0.767	0.000	1.835
CHELPG
AIM
ESP

	x	y	z
x	6.398	1.348	0.000
y	1.348	7.691	0.000
z	0.000	0.000	4.691

<r²>	82.856
(<r²>)^1/2	9.103