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	hartrees
Energy at 0K	-1797.416944
Energy at 298.15K	-1797.418696
HF Energy	-1797.416944
Nuclear repulsion energy	460.917781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1284	1267	121.73
2	A₁	445	439	13.56
3	A₁	253	250	0.34
4	E	546	539	212.58
4	E	546	539	212.55
5	E	315	311	5.34
5	E	315	311	5.35
6	E	179	177	0.11
6	E	179	177	0.11

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.426
O2	0.000	0.000	1.886
Cl3	0.000	1.838	-0.421
Cl4	1.591	-0.919	-0.421
Cl5	-1.591	-0.919	-0.421

	P1	O2	Cl3	Cl4	Cl5
P1		1.4600	2.0233	2.0233	2.0233
O2	1.4600		2.9492	2.9492	2.9492
Cl3	2.0233	2.9492		3.1830	3.1830
Cl4	2.0233	2.9492	3.1830		3.1830
Cl5	2.0233	2.9492	3.1830	3.1830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.606	O2	P1	Cl4	114.606
O2	P1	Cl5	114.606	Cl3	P1	Cl4	103.883
Cl3	P1	Cl5	103.883	Cl4	P1	Cl5	103.883

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.834
2	O	-0.396
3	Cl	-0.146
4	Cl	-0.146
5	Cl	-0.146

	x	y	z	Total
	0.000	0.000	-2.245	2.245
CHELPG
AIM
ESP

	x	y	z
x	10.852	0.000	0.000
y	0.000	10.852	-0.000
z	0.000	-0.000	9.282

<r²>	246.891
(<r²>)^1/2	15.713

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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