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	hartrees
Energy at 0K	-876.738603
Energy at 298.15K	-876.739539
HF Energy	-876.738603
Nuclear repulsion energy	131.684820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1307	1307	118.60
2	A'	498	498	175.10
3	A'	304	304	5.47

Atom	x (Å)	y (Å)
P1	0.000	0.844
O2	1.479	0.833
Cl3	-0.696	-1.137

	P1	O2	Cl3
P1		1.4795	2.1004
O2	1.4795		2.9353
Cl3	2.1004	2.9353

Number	Element	Mulliken
1	P	0.589
2	O	-0.348
3	Cl	-0.241

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

using model chemistry: M06-2X/cc-pVDZ

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
	-1.558	1.406	0.000	2.099
CHELPG
AIM
ESP

	x	y	z
x	4.449	1.513	0.000
y	1.513	5.990	0.000
z	0.000	0.000	2.773

<r²>	83.160
(<r²>)^1/2	9.119