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	hartrees
Energy at 0K	-1391.251046
Energy at 298.15K	-1391.252252
HF Energy	-1391.251046
Nuclear repulsion energy	287.809011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1356	1218	302.61
2	A'	550	494	123.69
3	A'	394	354	14.51
4	A'	225	202	0.55
5	A"	522	469	234.14
6	A"	316	284	3.45

Atom	x (Å)	y (Å)	z (Å)
S1	0.175	0.700	0.000
O2	-1.095	1.349	0.000
Cl3	0.175	-0.647	1.551
Cl4	0.175	-0.647	-1.551

	S1	O2	Cl3	Cl4
S1		1.4267	2.0542	2.0542
O2	1.4267		2.8289	2.8289
Cl3	2.0542	2.8289		3.1014
Cl4	2.0542	2.8289	3.1014

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.349		O2	S1	Cl4	107.349
Cl3	S1	Cl4	98.036

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

using model chemistry: HF/6-31G*

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	0.944
2	O	-0.589
3	Cl	-0.177
4	Cl	-0.177

	x	y	z	Total
	2.092	0.230	0.000	2.104
CHELPG
AIM
ESP

	x	y	z
x	3.611	-0.909	0.004
y	-0.909	6.169	-0.008
z	0.004	-0.008	8.143

<r²>	157.383
(<r²>)^1/2	12.545

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

using model chemistry: HF/6-31G*

States and conformations

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