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	hartrees
Energy at 0K	-1393.765312
Energy at 298.15K	-1393.766113
HF Energy	-1393.765312
Nuclear repulsion energy	276.569029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1235	1185	146.26
2	A'	460	441	68.61
3	A'	318	305	11.36
4	A'	169	162	0.33
5	A"	412	396	182.02
6	A"	258	247	9.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.174	0.689	0.000
O2	-1.085	1.418	0.000
Cl3	0.174	-0.658	1.607
Cl4	0.174	-0.658	-1.607

	S1	O2	Cl3	Cl4
S1		1.4541	2.0974	2.0974
O2	1.4541		2.9116	2.9116
Cl3	2.0974	2.9116		3.2143
Cl4	2.0974	2.9116	3.2143

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.785		O2	S1	Cl4	108.785
Cl3	S1	Cl4	100.041

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

using model chemistry: TPSSh/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	0.720
2	O	-0.395
3	Cl	-0.162
4	Cl	-0.162

	x	y	z	Total
	1.370	0.866	0.000	1.620
CHELPG
AIM
ESP

	x	y	z
x	3.950	-1.119	0.000
y	-1.119	6.814	0.000
z	0.000	0.000	9.170

<r²>	168.509
(<r²>)^1/2	12.981

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

using model chemistry: TPSSh/6-31G*

States and conformations

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