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	hartrees
Energy at 0K	-876.729994
Energy at 298.15K	-876.730909
HF Energy	-876.729994
Nuclear repulsion energy	131.859213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1290	1242	117.29
2	A'	482	464	183.12
3	A'	301	290	6.20

Atom	x (Å)	y (Å)
P1	0.000	0.840
O2	1.469	0.858
Cl3	-0.691	-1.145

	P1	O2	Cl3
P1		1.4691	2.1017
O2	1.4691		2.9459
Cl3	2.1017	2.9459

Number	Element	Mulliken
1	P	0.710
2	O	-0.447
3	Cl	-0.263

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

using model chemistry: B3PW91/6-311G*

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
	-1.529	1.428	0.000	2.092
CHELPG
AIM
ESP

	x	y	z
x	4.695	1.651	0.000
y	1.651	6.460	0.000
z	0.000	0.000	2.799

<r²>	83.769
(<r²>)^1/2	9.153