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	hartrees
Energy at 0K	-1386.942060
Energy at 298.15K	-1386.942484
Nuclear repulsion energy	251.299495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1063	1026	69.39
2	A'	377	364	30.13
3	A'	243	235	8.31
4	A'	112	108	1.00
5	A"	373	360	90.32
6	A"	208	201	0.56

Atom	x (Å)	y (Å)	z (Å)
S1	0.190	0.810	0.000
O2	-1.189	1.560	0.000
Cl3	0.190	-0.749	1.796
Cl4	0.190	-0.749	-1.796

	S1	O2	Cl3	Cl4
S1		1.5699	2.3779	2.3779
O2	1.5699		3.2338	3.2338
Cl3	2.3779	3.2338		3.5913
Cl4	2.3779	3.2338	3.5913

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.248		O2	S1	Cl4	108.248
Cl3	S1	Cl4	98.073

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

using model chemistry: B3LYP/3-21G

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	0.800
2	O	-0.401
3	Cl	-0.200
4	Cl	-0.200

	x	y	z	Total
	1.225	2.161	0.000	2.485
CHELPG
AIM
ESP

	x	y	z
x	3.199	-1.619	0.000
y	-1.619	7.289	0.000
z	0.000	0.000	11.387

<r²>	200.308
(<r²>)^1/2	14.153

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

using model chemistry: B3LYP/3-21G

States and conformations

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