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	hartrees
Energy at 0K	-876.913162
Energy at 298.15K	-876.914097
HF Energy	-876.913162
Nuclear repulsion energy	132.792995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1278	1278	97.59
2	A'	497	497	157.89
3	A'	304	304	3.76

Atom	x (Å)	y (Å)
P1	0.000	0.829
O2	1.467	0.848
Cl3	-0.690	-1.131

	P1	O2	Cl3
P1		1.4670	2.0784
O2	1.4670		2.9276
Cl3	2.0784	2.9276

Number	Element	Mulliken
1	P	0.539
2	O	-0.355
3	Cl	-0.184

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

using model chemistry: TPSSh/cc-pV(T+d)Z

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
	-1.571	0.718	0.000	1.728
CHELPG
AIM
ESP

	x	y	z
x	5.279	1.419	0.000
y	1.419	6.824	0.000
z	0.000	0.000	3.628

<r²>	82.231
(<r²>)^1/2	9.068