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	hartrees
Energy at 0K	-1390.176327
Energy at 298.15K	-1390.177145
Nuclear repulsion energy	277.570573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1235	1215	147.82
2	A'	464	456	70.07
3	A'	313	308	9.77
4	A'	167	164	0.32
5	A"	417	410	205.80
6	A"	261	257	6.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.177	0.723	0.000
O2	-1.107	1.409	0.000
Cl3	0.177	-0.672	1.619
Cl4	0.177	-0.672	-1.619

	S1	O2	Cl3	Cl4
S1		1.4554	2.1370	2.1370
O2	1.4554		2.9324	2.9324
Cl3	2.1370	2.9324		3.2375
Cl4	2.1370	2.9324	3.2375

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.923		O2	S1	Cl4	107.923
Cl3	S1	Cl4	98.485

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

using model chemistry: LSDA/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	0.668
2	O	-0.337
3	Cl	-0.166
4	Cl	-0.166

	x	y	z	Total
	1.418	0.872	0.000	1.665
CHELPG
AIM
ESP

	x	y	z
x	4.070	-1.086	0.000
y	-1.086	7.078	0.000
z	0.000	0.000	9.489

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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