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	hartrees
Energy at 0K	-1377.649881
Energy at 298.15K	-1377.650369
Nuclear repulsion energy	258.868903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1116	1019	21.15
2	A'	445	407	24.93
3	A'	283	258	9.37
4	A'	126	115	2.15
5	A"	430	393	82.90
6	A"	243	222	0.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.199	0.772	0.000
O2	-1.245	1.423	0.000
Cl3	0.199	-0.698	1.748
Cl4	0.199	-0.698	-1.748

	S1	O2	Cl3	Cl4
S1		1.5847	2.2841	2.2841
O2	1.5847		3.1052	3.1052
Cl3	2.2841	3.1052		3.4965
Cl4	2.2841	3.1052	3.4965

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	105.330		O2	S1	Cl4	105.330
Cl3	S1	Cl4	99.883

All results from a given calculation for SOCl₂ (thionyl chloride)

using model chemistry: PBEPBE/STO-3G

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	S	0.642
2	O	-0.151
3	Cl	-0.245
4	Cl	-0.245

	x	y	z	Total
	0.314	2.951	0.000	2.967
CHELPG
AIM
ESP

	x	y	z
x	1.735	-1.285	0.000
y	-1.285	3.874	0.000
z	0.000	0.000	6.832

<r²>	185.989
(<r²>)^1/2	13.638

All results from a given calculation for SOCl2 (thionyl chloride)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for SOCl₂ (thionyl chloride)