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	hartrees
Energy at 0K	-1797.149069
Energy at 298.15K	-1797.151017
HF Energy	-1797.149069
Nuclear repulsion energy	462.108976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1343	1279	182.57
2	A₁	489	466	18.23
3	A₁	269	256	2.90
4	E	608	579	253.30
4	E	608	579	253.59
5	E	334	318	14.62
5	E	334	318	14.63
6	E	188	179	0.00
6	E	188	179	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.420
O2	0.000	0.000	1.887
Cl3	0.000	1.831	-0.420
Cl4	1.586	-0.916	-0.420
Cl5	-1.586	-0.916	-0.420

	P1	O2	Cl3	Cl4	Cl5
P1		1.4667	2.0145	2.0145	2.0145
O2	1.4667		2.9449	2.9449	2.9449
Cl3	2.0145	2.9449		3.1717	3.1717
Cl4	2.0145	2.9449	3.1717		3.1717
Cl5	2.0145	2.9449	3.1717	3.1717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.633	O2	P1	Cl4	114.633
O2	P1	Cl5	114.633	Cl3	P1	Cl4	103.852
Cl3	P1	Cl5	103.852	Cl4	P1	Cl5	103.852

All results from a given calculation for Cl₃PO (Phosphoryl chloride)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	P	0.305
2	O	-0.409
3	Cl	0.035
4	Cl	0.035
5	Cl	0.035

	x	y	z	Total
	0.000	0.000	-2.370	2.370
CHELPG
AIM
ESP

	x	y	z
x	8.871	0.000	0.000
y	0.000	8.874	0.001
z	0.000	0.001	7.590

<r²>	246.387
(<r²>)^1/2	15.697

All results from a given calculation for Cl3PO (Phosphoryl chloride)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for Cl₃PO (Phosphoryl chloride)