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	hartrees
Energy at 0K	-1797.377684
Energy at 298.15K	-1797.379570
Nuclear repulsion energy	462.621583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1327	1269	167.37
2	A₁	478	457	18.45
3	A₁	263	251	2.44
4	E	593	567	253.96
4	E	593	567	253.87
5	E	329	314	11.46
5	E	329	314	11.47
6	E	184	176	0.00
6	E	184	176	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.423
O2	0.000	0.000	1.889
Cl3	0.000	1.828	-0.421
Cl4	1.583	-0.914	-0.421
Cl5	-1.583	-0.914	-0.421

	P1	O2	Cl3	Cl4	Cl5
P1		1.4656	2.0132	2.0132	2.0132
O2	1.4656		2.9451	2.9451	2.9451
Cl3	2.0132	2.9451		3.1662	3.1662
Cl4	2.0132	2.9451	3.1662		3.1662
Cl5	2.0132	2.9451	3.1662	3.1662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.771	O2	P1	Cl4	114.771
O2	P1	Cl5	114.771	Cl3	P1	Cl4	103.690
Cl3	P1	Cl5	103.690	Cl4	P1	Cl5	103.690

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

using model chemistry: B1B95/6-31+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	0.237
2	O	-0.379
3	Cl	0.047
4	Cl	0.047
5	Cl	0.047

	x	y	z	Total
	0.000	0.000	-2.316	2.316
CHELPG
AIM
ESP

<r²>	245.698
(<r²>)^1/2	15.675

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

using model chemistry: B1B95/6-31+G**

States and conformations

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