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	hartrees
Energy at 0K	-1391.340139
Energy at 298.15K	-1391.341352
Nuclear repulsion energy	286.563986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1355	1231	339.39
2	A'	545	495	129.43
3	A'	392	356	15.90
4	A'	223	202	0.45
5	A"	514	467	242.72
6	A"	316	287	4.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.174	0.711	0.000
O2	-1.088	1.356	0.000
Cl3	0.174	-0.654	1.558
Cl4	0.174	-0.654	-1.558

	S1	O2	Cl3	Cl4
S1		1.4171	2.0713	2.0713
O2	1.4171		2.8386	2.8386
Cl3	2.0713	2.8386		3.1161
Cl4	2.0713	2.8386	3.1161

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.441		O2	S1	Cl4	107.441
Cl3	S1	Cl4	97.563

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

using model chemistry: HF/6-311G**

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	0.951
2	O	-0.556
3	Cl	-0.197
4	Cl	-0.197

	x	y	z	Total
	2.177	0.305	0.000	2.198
CHELPG
AIM
ESP

	x	y	z
x	3.594	-0.917	0.000
y	-0.917	6.346	0.000
z	0.000	0.000	8.304

<r²>	159.072
(<r²>)^1/2	12.612

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

using model chemistry: HF/6-311G**

States and conformations

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