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	hartrees
Energy at 0K	-1393.933746
Energy at 298.15K	-1393.934643
Nuclear repulsion energy	278.791736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1245	1205	164.99
2	A'	477	461	63.85
3	A'	328	317	7.92
4	A'	175	169	0.01
5	A"	434	420	176.05
6	A"	269	261	7.32

Atom	x (Å)	y (Å)	z (Å)
S1	0.177	0.725	0.000
O2	-1.108	1.398	0.000
Cl3	0.177	-0.670	1.609
Cl4	0.177	-0.670	-1.609

	S1	O2	Cl3	Cl4
S1		1.4505	2.1289	2.1289
O2	1.4505		2.9177	2.9177
Cl3	2.1289	2.9177		3.2172
Cl4	2.1289	2.9177	3.2172

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.695		O2	S1	Cl4	107.695
Cl3	S1	Cl4	98.157

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

using model chemistry: B3LYP/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	1.028
2	O	-0.648
3	Cl	-0.190
4	Cl	-0.190

	x	y	z	Total
	1.411	0.298	0.000	1.442
CHELPG
AIM
ESP

	x	y	z
x	6.668	-0.955	0.000
y	-0.955	8.864	0.000
z	0.000	0.000	11.187

<r²>	165.964
(<r²>)^1/2	12.883

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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