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	hartrees
Energy at 0K	-1393.773108
Energy at 298.15K	-1393.774089
HF Energy	-1393.773108
Nuclear repulsion energy	280.346489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1301	1244	211.48
2	A'	494	472	91.75
3	A'	346	331	12.36
4	A'	187	179	0.31
5	A"	450	430	215.13
6	A"	284	271	6.49

Atom	x (Å)	y (Å)	z (Å)
S1	0.174	0.700	0.000
O2	-1.089	1.388	0.000
Cl3	0.174	-0.656	1.590
Cl4	0.174	-0.656	-1.590

	S1	O2	Cl3	Cl4
S1		1.4389	2.0898	2.0898
O2	1.4389		2.8818	2.8818
Cl3	2.0898	2.8818		3.1803
Cl4	2.0898	2.8818	3.1803

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.085		O2	S1	Cl4	108.085
Cl3	S1	Cl4	99.088

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

using model chemistry: wB97X-D/6-311G**

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	0.773
2	O	-0.404
3	Cl	-0.184
4	Cl	-0.184

	x	y	z	Total
	1.680	0.791	0.000	1.857
CHELPG
AIM
ESP

	x	y	z
x	3.890	-1.083	0.000
y	-1.083	6.830	0.000
z	0.000	0.000	8.947

<r²>	165.012
(<r²>)^1/2	12.846

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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