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	hartrees
Energy at 0K	-1376.040810
Energy at 298.15K	-1376.041639
Nuclear repulsion energy	273.135738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	930	759	85.42
2	A'	562	459	79.66
3	A'	338	276	21.20
4	A'	195	159	3.04
5	A"	555	453	122.33
6	A"	264	215	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.197	0.752	0.000
O2	-1.233	1.391	0.000
Cl3	0.197	-0.681	1.602
Cl4	0.197	-0.681	-1.602

	S1	O2	Cl3	Cl4
S1		1.5659	2.1498	2.1498
O2	1.5659		2.9843	2.9843
Cl3	2.1498	2.9843		3.2033
Cl4	2.1498	2.9843	3.2033

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	105.789		O2	S1	Cl4	105.789
Cl3	S1	Cl4	96.324

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

using model chemistry: HF/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	0.778
2	O	-0.327
3	Cl	-0.226
4	Cl	-0.226

	x	y	z	Total
	1.508	1.901	0.000	2.427
CHELPG
AIM
ESP

	x	y	z
x	1.601	-1.374	0.000
y	-1.374	4.062	0.000
z	0.000	0.000	6.587

<r²>	167.554
(<r²>)^1/2	12.944

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

using model chemistry: HF/STO-3G

States and conformations

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