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	hartrees
Energy at 0K	-876.692231
Energy at 298.15K	-876.693178
HF Energy	-876.692231
Nuclear repulsion energy	132.858947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1346	1275	121.69
2	A'	512	485	189.38
3	A'	310	294	6.87

Atom	x (Å)	y (Å)
P1	0.000	0.834
O2	1.466	0.836
Cl3	-0.690	-1.129

	P1	O2	Cl3
P1		1.4660	2.0802
O2	1.4660		2.9169
Cl3	2.0802	2.9169

Number	Element	Mulliken
1	P	0.705
2	O	-0.440
3	Cl	-0.265

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

using model chemistry: M06-2X/6-31G*

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
	-1.485	1.457	0.000	2.081
CHELPG
AIM
ESP

	x	y	z
x	4.522	1.526	0.000
y	1.526	6.009	0.000
z	0.000	0.000	2.850

<r²>	82.310
(<r²>)^1/2	9.073