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	hartrees
Energy at 0K	-876.783569
Energy at 298.15K
HF Energy	-876.783569
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1289	1289	104.48
2	A'	513	513	175.19
3	A'	313	313	5.40

Atom	x (Å)	y (Å)
P1	0.000	0.830
O2	1.467	0.842
Cl3	-0.690	-1.129

	P1	O2	Cl3
P1		1.4674	2.0766
O2	1.4674		2.9222
Cl3	2.0766	2.9222

Number	Element	Mulliken
1	P	0.551
2	O	-0.331
3	Cl	-0.220

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

using model chemistry: wB97X-D/cc-pV(D+d)Z

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
	-1.520	1.084	0.000	1.867
CHELPG
AIM
ESP

	x	y	z
x	4.411	1.451	0.000
y	1.451	5.928	0.000
z	0.000	0.000	2.809

<r²>	82.032
(<r²>)^1/2	9.057