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	hartrees
Energy at 0K	-876.804301
Energy at 298.15K	-876.805203
HF Energy	-876.804301
Nuclear repulsion energy	131.047997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1258	1211	128.86
2	A'	479	461	172.72
3	A'	295	284	6.03

Atom	x (Å)	y (Å)
P1	0.000	0.843
O2	1.481	0.863
Cl3	-0.697	-1.150

	P1	O2	Cl3
P1		1.4814	2.1111
O2	1.4814		2.9661
Cl3	2.1111	2.9661

Number	Element	Mulliken
1	P	0.603
2	O	-0.425
3	Cl	-0.178

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

using model chemistry: B3LYPultrafine/6-31+G**

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
	-1.711	1.252	0.000	2.120
CHELPG
AIM
ESP

	x	y	z
x	5.711	1.659	0.000
y	1.659	7.115	0.000
z	0.000	0.000	3.524

<r²>	84.657
(<r²>)^1/2	9.201