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	hartrees
Energy at 0K	-1383.672661
Energy at 298.15K	-1383.673448
Nuclear repulsion energy	278.441114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1226	1204	89.45
2	A'	460	452	64.47
3	A'	309	303	9.65
4	A'	171	168	0.51
5	A"	405	398	178.03
6	A"	251	247	8.44

Atom	x (Å)	y (Å)	z (Å)
S1	0.176	0.720	0.000
O2	-1.099	1.450	0.000
Cl3	0.176	-0.680	1.595
Cl4	0.176	-0.680	-1.595

	S1	O2	Cl3	Cl4
S1		1.4698	2.1222	2.1222
O2	1.4698		2.9512	2.9512
Cl3	2.1222	2.9512		3.1906
Cl4	2.1222	2.9512	3.1906

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	109.141		O2	S1	Cl4	109.141
Cl3	S1	Cl4	97.480

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

using model chemistry: LSDA/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	0.619
2	O	-0.284
3	Cl	-0.168
4	Cl	-0.168

	x	y	z	Total
	1.135	0.980	0.000	1.500
CHELPG
AIM
ESP

	x	y	z
x	3.563	-1.037	0.000
y	-1.037	6.367	0.000
z	0.000	0.000	8.546

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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