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	hartrees
Energy at 0K	-1387.243760
Energy at 298.15K	-1387.244681
HF Energy	-1387.243760
Nuclear repulsion energy	280.719735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1285	1218	138.51
2	A'	485	460	85.96
3	A'	338	320	12.91
4	A'	190	180	0.47
5	A"	430	407	195.63
6	A"	269	255	11.51

Atom	x (Å)	y (Å)	z (Å)
S1	0.173	0.696	0.000
O2	-1.078	1.424	0.000
Cl3	0.173	-0.662	1.579
Cl4	0.173	-0.662	-1.579

	S1	O2	Cl3	Cl4
S1		1.4471	2.0829	2.0829
O2	1.4471		2.9000	2.9000
Cl3	2.0829	2.9000		3.1583
Cl4	2.0829	2.9000	3.1583

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	109.146		O2	S1	Cl4	109.146
Cl3	S1	Cl4	98.598

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

using model chemistry: wB97X-D/3-21G*

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	0.755
2	O	-0.363
3	Cl	-0.196
4	Cl	-0.196

	x	y	z	Total
	1.462	0.957	0.000	1.747
CHELPG
AIM
ESP

	x	y	z
x	3.477	-1.026	0.000
y	-1.026	6.255	0.000
z	0.000	0.000	8.276

<r²>	163.862
(<r²>)^1/2	12.801

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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