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	hartrees
Energy at 0K	-876.779234
Energy at 298.15K	-876.780181
HF Energy	-876.779234
Nuclear repulsion energy	132.390656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1334	1262	149.52
2	A'	502	475	196.02
3	A'	309	293	6.77

Atom	x (Å)	y (Å)
P1	0.000	0.841
O2	1.470	0.829
Cl3	-0.692	-1.132

	P1	O2	Cl3
P1		1.4700	2.0910
O2	1.4700		2.9186
Cl3	2.0910	2.9186

Number	Element	Mulliken
1	P	0.632
2	O	-0.396
3	Cl	-0.236

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

using model chemistry: M06-2X/TZVP

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
	-1.817	1.368	0.000	2.274
CHELPG
AIM
ESP

	x	y	z
x	4.919	1.545	0.000
y	1.545	6.350	0.000
z	0.000	0.000	2.927

<r²>	82.838
(<r²>)^1/2	9.102