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	hartrees
Energy at 0K	-876.568401
Energy at 298.15K	-876.569358
HF Energy	-876.568401
Nuclear repulsion energy	133.446762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1316	1316	105.57
2	A'	510	510	167.29
3	A'	311	311	4.06

Atom	x (Å)	y (Å)
P1	0.000	0.826
O2	1.459	0.844
Cl3	-0.687	-1.126

	P1	O2	Cl3
P1		1.4593	2.0689
O2	1.4593		2.9129
Cl3	2.0689	2.9129

Number	Element	Mulliken
1	P	0.522
2	O	-0.354
3	Cl	-0.168

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

using model chemistry: HSEh1PBE/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
	-1.665	0.725	0.000	1.816
CHELPG
AIM
ESP

	x	y	z
x	5.206	1.364	0.000
y	1.364	6.725	0.000
z	0.000	0.000	3.637

<r²>	81.634
(<r²>)^1/2	9.035