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	hartrees
Energy at 0K	-1378.263271
Energy at 298.15K	-1378.263828
Nuclear repulsion energy	261.433349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1139	1017	32.39
2	A'	465	415	29.84
3	A'	297	265	11.26
4	A'	133	119	2.08
5	A"	442	394	86.62
6	A"	250	223	0.21

Atom	x (Å)	y (Å)	z (Å)
S1	0.198	0.781	0.000
O2	-1.238	1.413	0.000
Cl3	0.198	-0.700	1.716
Cl4	0.198	-0.700	-1.716

	S1	O2	Cl3	Cl4
S1		1.5694	2.2673	2.2673
O2	1.5694		3.0784	3.0784
Cl3	2.2673	3.0784		3.4328
Cl4	2.2673	3.0784	3.4328

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	105.260		O2	S1	Cl4	105.260
Cl3	S1	Cl4	98.407

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

using model chemistry: B3LYP/STO-3G

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	0.686
2	O	-0.192
3	Cl	-0.247
4	Cl	-0.247

	x	y	z	Total
	0.544	2.878	0.000	2.929
CHELPG
AIM
ESP

	x	y	z
x	1.709	-1.313	0.000
y	-1.313	4.000	0.000
z	0.000	0.000	6.754

<r²>	182.303
(<r²>)^1/2	13.502

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

using model chemistry: B3LYP/STO-3G

States and conformations

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