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	hartrees
Energy at 0K	-1394.023091
Energy at 298.15K	-1394.024090
Nuclear repulsion energy	283.828185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1287	1232	172.59
2	A'	505	483	75.47
3	A'	346	332	7.91
4	A'	186	178	0.07
5	A"	462	443	193.39
6	A"	281	269	4.39

Atom	x (Å)	y (Å)	z (Å)
S1	0.177	0.715	0.000
O2	-1.103	1.376	0.000
Cl3	0.177	-0.660	1.569
Cl4	0.177	-0.660	-1.569

	S1	O2	Cl3	Cl4
S1		1.4404	2.0868	2.0868
O2	1.4404		2.8719	2.8719
Cl3	2.0868	2.8719		3.1380
Cl4	2.0868	2.8719	3.1380

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.605		O2	S1	Cl4	107.605
Cl3	S1	Cl4	97.506

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

using model chemistry: B1B95/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	0.597
2	O	-0.331
3	Cl	-0.133
4	Cl	-0.133

	x	y	z	Total
	1.447	0.191	0.000	1.460
CHELPG
AIM
ESP

	x	y	z
x	4.879	-0.929	0.000
y	-0.929	7.268	0.000
z	0.000	0.000	9.304

<r²>	159.954
(<r²>)^1/2	12.647

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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