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	hartrees
Energy at 0K	-1797.426184
Energy at 298.15K	-1797.428029
HF Energy	-1797.426184
Nuclear repulsion energy	462.369981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1323	1273	143.62
2	A₁	464	446	14.23
3	A₁	260	250	0.75
4	E	572	550	232.99
4	E	571	550	232.96
5	E	327	314	8.11
5	E	327	314	8.11
6	E	184	177	0.07
6	E	184	177	0.07

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.421
O2	0.000	0.000	1.881
Cl3	0.000	1.832	-0.419
Cl4	1.586	-0.916	-0.419
Cl5	-1.586	-0.916	-0.419

	P1	O2	Cl3	Cl4	Cl5
P1		1.4600	2.0149	2.0149	2.0149
O2	1.4600		2.9400	2.9400	2.9400
Cl3	2.0149	2.9400		3.1723	3.1723
Cl4	2.0149	2.9400	3.1723		3.1723
Cl5	2.0149	2.9400	3.1723	3.1723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.631	O2	P1	Cl4	114.631
O2	P1	Cl5	114.631	Cl3	P1	Cl4	103.854
Cl3	P1	Cl5	103.854	Cl4	P1	Cl5	103.854

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

using model chemistry: B3LYP/Def2TZVPP

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	0.795
2	O	-0.441
3	Cl	-0.118
4	Cl	-0.118
5	Cl	-0.118

	x	y	z	Total
	0.000	0.000	-2.417	2.417
CHELPG
AIM
ESP

<r²>	245.695
(<r²>)^1/2	15.675

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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