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	hartrees
Energy at 0K	-876.685443
Energy at 298.15K	-876.686383
HF Energy	-876.685443
Nuclear repulsion energy	132.781423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1302	1252	89.69
2	A'	505	486	161.50
3	A'	305	294	3.96

Atom	x (Å)	y (Å)
P1	0.000	0.829
O2	1.464	0.855
Cl3	-0.689	-1.134

	P1	O2	Cl3
P1		1.4644	2.0804
O2	1.4644		2.9309
Cl3	2.0804	2.9309

Number	Element	Mulliken
1	P	0.329
2	O	-0.166
3	Cl	-0.162

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

using model chemistry: B3PW91/6-31G(2df,p)

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
	-1.438	0.815	0.000	1.653
CHELPG
AIM
ESP

	x	y	z
x	5.003	1.355	0.000
y	1.355	6.593	0.000
z	0.000	0.000	3.591

<r²>	82.162
(<r²>)^1/2	9.064