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	hartrees
Energy at 0K	-1796.541167
Energy at 298.15K	-1796.543041
HF Energy	-1796.311251
Nuclear repulsion energy	460.138273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1299	1233	127.69
2	A₁	474	450	21.48
3	A₁	270	256	3.34
4	E	593	563	252.54
4	E	593	563	252.54
5	E	327	311	10.46
5	E	327	311	10.46
6	E	186	176	0.02
6	E	186	176	0.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.427
O2	0.000	0.000	1.902
Cl3	0.000	1.837	-0.424
Cl4	1.591	-0.918	-0.424
Cl5	-1.591	-0.918	-0.424

	P1	O2	Cl3	Cl4	Cl5
P1		1.4741	2.0244	2.0244	2.0244
O2	1.4741		2.9633	2.9633	2.9633
Cl3	2.0244	2.9633		3.1811	3.1811
Cl4	2.0244	2.9633	3.1811		3.1811
Cl5	2.0244	2.9633	3.1811	3.1811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.872	O2	P1	Cl4	114.872
O2	P1	Cl5	114.872	Cl3	P1	Cl4	103.571
Cl3	P1	Cl5	103.571	Cl4	P1	Cl5	103.571

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	P	0.839
2	O	-0.495
3	Cl	-0.114
4	Cl	-0.114
5	Cl	-0.114

<r²>	248.332
(<r²>)^1/2	15.759

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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