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	hartrees
Energy at 0K	-1391.432553
Energy at 298.15K	-1391.433798
Nuclear repulsion energy	288.598918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1373	1250	272.50
2	A'	555	505	98.19
3	A'	396	361	8.46
4	A'	222	202	0.09
5	A"	528	481	210.37
6	A"	322	293	2.28

Atom	x (Å)	y (Å)	z (Å)
S1	0.175	0.706	0.000
O2	-1.091	1.340	0.000
Cl3	0.175	-0.647	1.545
Cl4	0.175	-0.647	-1.545

	S1	O2	Cl3	Cl4
S1		1.4155	2.0538	2.0538
O2	1.4155		2.8174	2.8174
Cl3	2.0538	2.8174		3.0900
Cl4	2.0538	2.8174	3.0900

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.167		O2	S1	Cl4	107.167
Cl3	S1	Cl4	97.576

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

using model chemistry: HF/aug-cc-pVTZ

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	1.108
2	O	-0.727
3	Cl	-0.191
4	Cl	-0.191

	x	y	z	Total
	1.787	-0.241	0.000	1.803
CHELPG
AIM
ESP

	x	y	z
x	6.009	-0.716	0.000
y	-0.716	7.906	0.000
z	0.000	0.000	9.825

<r²>	156.101
(<r²>)^1/2	12.494

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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