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	hartrees
Energy at 0K	-1393.934339
Energy at 298.15K	-1393.935243
HF Energy	-1393.934339
Nuclear repulsion energy	279.863988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1247	1208	151.93
2	A'	481	466	66.61
3	A'	329	319	8.11
4	A'	175	169	0.05
5	A"	437	423	184.67
6	A"	269	260	6.76

Atom	x (Å)	y (Å)	z (Å)
S1	0.175	0.701	0.000
O2	-1.095	1.392	0.000
Cl3	0.175	-0.658	1.584
Cl4	0.175	-0.658	-1.584

	S1	O2	Cl3	Cl4
S1		1.4456	2.0873	2.0873
O2	1.4456		2.8853	2.8853
Cl3	2.0873	2.8853		3.1684
Cl4	2.0873	2.8853	3.1684

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.133		O2	S1	Cl4	108.133
Cl3	S1	Cl4	98.745

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

using model chemistry: TPSSh/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	0.608
2	O	-0.319
3	Cl	-0.144
4	Cl	-0.144

	x	y	z	Total
	1.321	0.367	0.000	1.371
CHELPG
AIM
ESP

	x	y	z
x	4.958	-0.990	0.000
y	-0.990	7.459	0.000
z	0.000	0.000	9.675

<r²>	164.212
(<r²>)^1/2	12.815

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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