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	hartrees
Energy at 0K	-1390.152983
Energy at 298.15K	-1390.153853
Nuclear repulsion energy	278.277044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1192	1178	128.55
2	A'	482	477	57.48
3	A'	316	313	4.79
4	A'	168	166	0.05
5	A"	446	441	169.99
6	A"	260	257	2.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.182	0.724	0.000
O2	-1.136	1.401	0.000
Cl3	0.182	-0.670	1.600
Cl4	0.182	-0.670	-1.600

	S1	O2	Cl3	Cl4
S1		1.4817	2.1220	2.1220
O2	1.4817		2.9304	2.9304
Cl3	2.1220	2.9304		3.2004
Cl4	2.1220	2.9304	3.2004

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.480		O2	S1	Cl4	107.480
Cl3	S1	Cl4	97.891

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

using model chemistry: LSDA/aug-cc-pVDZ

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	0.666
2	O	-0.470
3	Cl	-0.098
4	Cl	-0.098

	x	y	z	Total
	1.328	0.242	0.000	1.350
CHELPG
AIM
ESP

	x	y	z
x	6.657	-1.077	0.000
y	-1.077	8.797	0.000
z	0.000	0.000	11.119

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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