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	hartrees
Energy at 0K	-1391.345573
Energy at 298.15K	-1391.346750
Nuclear repulsion energy	284.965569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1291	1176	262.30
2	A'	538	490	95.96
3	A'	380	346	8.28
4	A'	218	198	0.10
5	A"	516	470	199.60
6	A"	305	278	2.53

Atom	x (Å)	y (Å)	z (Å)
S1	0.178	0.716	0.000
O2	-1.115	1.357	0.000
Cl3	0.178	-0.656	1.559
Cl4	0.178	-0.656	-1.559

	S1	O2	Cl3	Cl4
S1		1.4437	2.0768	2.0768
O2	1.4437		2.8560	2.8560
Cl3	2.0768	2.8560		3.1186
Cl4	2.0768	2.8560	3.1186

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.060		O2	S1	Cl4	107.060
Cl3	S1	Cl4	97.320

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

using model chemistry: HF/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	1.182
2	O	-0.812
3	Cl	-0.185
4	Cl	-0.185

	x	y	z	Total
	1.879	-0.171	0.000	1.887
CHELPG
AIM
ESP

	x	y	z
x	5.960	-0.850	0.000
y	-0.850	7.977	0.000
z	0.000	0.000	9.984

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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