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	hartrees
Energy at 0K	-876.701633
Energy at 298.15K	-876.702553
HF Energy	-876.701633
Nuclear repulsion energy	130.743000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1244	1200	97.82
2	A'	493	476	154.45
3	A'	298	287	4.84

Atom	x (Å)	y (Å)
P1	0.000	0.846
O2	1.493	0.848
Cl3	-0.702	-1.145

	P1	O2	Cl3
P1		1.4925	2.1110
O2	1.4925		2.9648
Cl3	2.1110	2.9648

Number	Element	Mulliken
1	P	0.551
2	O	-0.328
3	Cl	-0.224

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

using model chemistry: B3PW91/cc-pVDZ

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
	-1.458	1.229	0.000	1.907
CHELPG
AIM
ESP

	x	y	z
x	4.574	1.556	0.000
y	1.556	6.159	0.000
z	0.000	0.000	2.787

<r²>	84.067
(<r²>)^1/2	9.169