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	hartrees
Energy at 0K	-1378.149697
Energy at 298.15K	-1378.150121
Nuclear repulsion energy	256.041425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1087	1006	20.57
2	A'	427	395	22.74
3	A'	273	253	8.90
4	A'	121	112	2.08
5	A"	414	383	77.07
6	A"	237	219	0.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.200	0.778	0.000
O2	-1.252	1.432	0.000
Cl3	0.200	-0.703	1.775
Cl4	0.200	-0.703	-1.775

	S1	O2	Cl3	Cl4
S1		1.5933	2.3117	2.3117
O2	1.5933		3.1338	3.1338
Cl3	2.3117	3.1338		3.5509
Cl4	2.3117	3.1338	3.5509

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	105.254		O2	S1	Cl4	105.254
Cl3	S1	Cl4	100.355

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

using model chemistry: BLYP/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	0.638
2	O	-0.152
3	Cl	-0.243
4	Cl	-0.243

	x	y	z	Total
	0.330	2.951	0.000	2.969
CHELPG
AIM
ESP

	x	y	z
x	1.756	-1.302	0.000
y	-1.302	3.957	0.000
z	0.000	0.000	7.150

<r²>	189.984
(<r²>)^1/2	13.783

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

using model chemistry: BLYP/STO-3G

States and conformations

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