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	hartrees
Energy at 0K	-1393.947927
Energy at 298.15K	-1393.948862
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1227	1176	166.35
2	A'	490	470	68.72
3	A'	333	319	6.64
4	A'	182	174	0.04
5	A"	451	432	176.45
6	A"	267	256	3.83

Atom	x (Å)	y (Å)	z (Å)
S1	0.180	0.725	0.000
O2	-1.128	1.392	0.000
Cl3	0.180	-0.669	1.587
Cl4	0.180	-0.669	-1.587

	S1	O2	Cl3	Cl4
S1		1.4684	2.1128	2.1128
O2	1.4684		2.9120	2.9120
Cl3	2.1128	2.9120		3.1746
Cl4	2.1128	2.9120	3.1746

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.440		O2	S1	Cl4	107.440
Cl3	S1	Cl4	97.400

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

using model chemistry: B1B95/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	0.823
2	O	-0.574
3	Cl	-0.124
4	Cl	-0.124

	x	y	z	Total
	1.464	0.218	0.000	1.480
CHELPG
AIM
ESP

	x	y	z
x	6.400	-1.023	0.000
y	-1.023	8.532	0.000
z	0.000	0.000	10.659

<r²>	163.718
(<r²>)^1/2	12.795

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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