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	hartrees
Energy at 0K	-1393.940883
Energy at 298.15K	-1393.941813
Nuclear repulsion energy	280.774224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1278	1234	165.10
2	A'	485	468	68.17
3	A'	334	322	8.91
4	A'	180	174	0.02
5	A"	438	423	188.06
6	A"	274	265	8.22

Atom	x (Å)	y (Å)	z (Å)
S1	0.175	0.720	0.000
O2	-1.095	1.394	0.000
Cl3	0.175	-0.667	1.596
Cl4	0.175	-0.667	-1.596

	S1	O2	Cl3	Cl4
S1		1.4377	2.1148	2.1148
O2	1.4377		2.8996	2.8996
Cl3	2.1148	2.8996		3.1930
Cl4	2.1148	2.8996	3.1930

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.893		O2	S1	Cl4	107.893
Cl3	S1	Cl4	98.036

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

using model chemistry: B3LYP/cc-pV(T+d)Z

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	0.647
2	O	-0.345
3	Cl	-0.151
4	Cl	-0.151

	x	y	z	Total
	1.385	0.321	0.000	1.421
CHELPG
AIM
ESP

	x	y	z
x	4.927	-0.921	0.000
y	-0.921	7.441	0.000
z	0.000	0.000	9.667

<r²>	163.775
(<r²>)^1/2	12.797

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

using model chemistry: B3LYP/cc-pV(T+d)Z

States and conformations

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