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	hartrees
Energy at 0K	-872.602957
Energy at 298.15K	-872.603907
HF Energy	-872.602957
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1348	1277	82.50
2	A'	508	481	177.64
3	A'	312	295	6.56

Atom	x (Å)	y (Å)
P1	0.000	0.823
O2	1.476	0.858
Cl3	-0.695	-1.130

	P1	O2	Cl3
P1		1.4767	2.0727
O2	1.4767		2.9433
Cl3	2.0727	2.9433

Number	Element	Mulliken
1	P	0.648
2	O	-0.357
3	Cl	-0.291

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

using model chemistry: wB97X-D/3-21G*

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
	-1.201	1.352	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	4.120	1.489	0.000
y	1.489	5.566	0.000
z	0.000	0.000	2.560

<r²>	82.713
(<r²>)^1/2	9.095