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	hartrees
Energy at 0K	-872.532486
Energy at 298.15K	-872.533403
HF Energy	-872.532486
Nuclear repulsion energy	131.796063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1291	1238	74.34
2	A'	489	469	162.62
3	A'	300	288	5.94

Atom	x (Å)	y (Å)
P1	0.000	0.826
O2	1.484	0.870
Cl3	-0.698	-1.138

	P1	O2	Cl3
P1		1.4846	2.0839
O2	1.4846		2.9653
Cl3	2.0839	2.9653

Number	Element	Mulliken
1	P	0.630
2	O	-0.351
3	Cl	-0.279

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

using model chemistry: B3PW91/3-21G*

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
	-1.162	1.294	0.000	1.739
CHELPG
AIM
ESP

	x	y	z
x	4.191	1.546	0.000
y	1.546	5.733	0.000
z	0.000	0.000	2.558

<r²>	83.506
(<r²>)^1/2	9.138