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	hartrees
Energy at 0K	-876.483101
Energy at 298.15K
HF Energy	-876.483101
Nuclear repulsion energy	131.604032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1227	1227	95.68
2	A'	480	480	142.25
3	A'	289	289	3.17

Atom	x (Å)	y (Å)
P1	0.000	0.834
O2	1.481	0.861
Cl3	-0.697	-1.141

	P1	O2	Cl3
P1		1.4815	2.0947
O2	1.4815		2.9589
Cl3	2.0947	2.9589

Number	Element	Mulliken
1	P	0.663
2	O	-0.529
3	Cl	-0.135

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

using model chemistry: PBEPBE/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
	-1.604	0.645	0.000	1.729
CHELPG
AIM
ESP

	x	y	z
x	6.586	1.417	0.000
y	1.417	7.985	0.000
z	0.000	0.000	4.779

<r²>	83.702
(<r²>)^1/2	9.149