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	hartrees
Energy at 0K	-876.556277
Energy at 298.15K	-876.557227
HF Energy	-876.556277
Nuclear repulsion energy	132.892596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1305	1254	108.11
2	A'	507	487	165.82
3	A'	309	297	4.06

Atom	x (Å)	y (Å)
P1	0.000	0.831
O2	1.467	0.840
Cl3	-0.690	-1.128

	P1	O2	Cl3
P1		1.4667	2.0776
O2	1.4667		2.9199
Cl3	2.0776	2.9199

Number	Element	Mulliken
1	P	0.530
2	O	-0.341
3	Cl	-0.189

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

using model chemistry: HSEh1PBE/cc-pVTZ

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
	-1.649	0.824	0.000	1.843
CHELPG
AIM
ESP

	x	y	z
x	5.220	1.391	0.000
y	1.391	6.745	0.000
z	0.000	0.000	3.597

<r²>	82.113
(<r²>)^1/2	9.062