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	hartrees
Energy at 0K	-876.819648
Energy at 298.15K	-876.820609
HF Energy	-876.819648
Nuclear repulsion energy	133.313871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1340	1281	132.00
2	A'	512	489	185.77
3	A'	314	300	4.52

Atom	x (Å)	y (Å)
P1	0.000	0.834
O2	1.462	0.824
Cl3	-0.688	-1.123

	P1	O2	Cl3
P1		1.4616	2.0743
O2	1.4616		2.9004
Cl3	2.0743	2.9004

Number	Element	Mulliken
1	P	0.644
2	O	-0.542
3	Cl	-0.101

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

using model chemistry: M06-2X/aug-cc-pVTZ

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
	-1.833	0.910	0.000	2.046
CHELPG
AIM
ESP

	x	y	z
x	6.135	1.263	0.000
y	1.263	7.424	0.000
z	0.000	0.000	4.582

<r²>	81.835
(<r²>)^1/2	9.046