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	hartrees
Energy at 0K	-876.693642
Energy at 298.15K	-876.694397
HF Energy	-876.693642
Nuclear repulsion energy	122.553767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1071	1030	72.46
2	A'	410	395	103.67
3	A'	244	235	6.51

Atom	x (Å)	y (Å)
P1	0.000	0.916
O2	1.573	0.903
Cl3	-0.740	-1.233

	P1	O2	Cl3
P1		1.5735	2.2739
O2	1.5735		3.1492
Cl3	2.2739	3.1492

Number	Element	Mulliken
1	P	0.798
2	O	-0.499
3	Cl	-0.299

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

using model chemistry: B3LYP/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
	-1.369	2.400	0.000	2.763
CHELPG
AIM
ESP

	x	y	z
x	5.034	2.256	0.000
y	2.256	7.081	0.000
z	0.000	0.000	2.290

<r²>	94.247
(<r²>)^1/2	9.708