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	hartrees
Energy at 0K	-1393.742600
Energy at 298.15K	-1393.743565
Nuclear repulsion energy	281.515812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1271	1222	164.62
2	A'	495	476	70.69
3	A'	340	327	8.04
4	A'	182	175	0.04
5	A"	453	436	189.90
6	A"	279	268	5.83

Atom	x (Å)	y (Å)	z (Å)
S1	0.177	0.717	0.000
O2	-1.105	1.387	0.000
Cl3	0.177	-0.664	1.588
Cl4	0.177	-0.664	-1.588

	S1	O2	Cl3	Cl4
S1		1.4465	2.1045	2.1045
O2	1.4465		2.8933	2.8933
Cl3	2.1045	2.8933		3.1761
Cl4	2.1045	2.8933	3.1761

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.691		O2	S1	Cl4	107.691
Cl3	S1	Cl4	97.983

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

using model chemistry: B3PW91/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	0.613
2	O	-0.331
3	Cl	-0.141
4	Cl	-0.141

	x	y	z	Total
	1.400	0.272	0.000	1.427
CHELPG
AIM
ESP

	x	y	z
x	4.928	-0.954	0.000
y	-0.954	7.378	0.000
z	0.000	0.000	9.530

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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