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	hartrees
Energy at 0K	-1393.648793
Energy at 298.15K	-1393.649217
Nuclear repulsion energy	251.951677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	991	953	94.30
2	A'	379	364	31.77
3	A'	247	237	8.28
4	A'	113	108	0.73
5	A"	381	366	86.70
6	A"	212	204	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.193	0.797	0.000
O2	-1.205	1.526	0.000
Cl3	0.193	-0.734	1.802
Cl4	0.193	-0.734	-1.802

	S1	O2	Cl3	Cl4
S1		1.5762	2.3650	2.3650
O2	1.5762		3.2109	3.2109
Cl3	2.3650	3.2109		3.6046
Cl4	2.3650	3.2109	3.6046

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.423		O2	S1	Cl4	107.423
Cl3	S1	Cl4	99.296

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

using model chemistry: B3LYP/SDD

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	0.763
2	O	-0.460
3	Cl	-0.152
4	Cl	-0.152

	x	y	z	Total
	1.843	1.247	0.000	2.225
CHELPG
AIM
ESP

	x	y	z
x	3.583	-1.963	0.000
y	-1.963	7.403	0.000
z	0.000	0.000	11.247

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/SDD

States and conformations

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