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	hartrees
Energy at 0K	-872.645515
Energy at 298.15K	-872.646445
HF Energy	-872.645515
Nuclear repulsion energy	132.238106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1307	1241	77.03
2	A'	496	471	169.05
3	A'	305	289	6.12

Atom	x (Å)	y (Å)
P1	0.000	0.824
O2	1.480	0.862
Cl3	-0.697	-1.133

	P1	O2	Cl3
P1		1.4807	2.0768
O2	1.4807		2.9523
Cl3	2.0768	2.9523

Number	Element	Mulliken
1	P	0.641
2	O	-0.359
3	Cl	-0.282

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

using model chemistry: mPW1PW91/3-21G*

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
	-1.202	1.296	0.000	1.767
CHELPG
AIM
ESP

	x	y	z
x	4.166	1.518	0.000
y	1.518	5.662	0.000
z	0.000	0.000	2.557

<r²>	83.031
(<r²>)^1/2	9.112