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	hartrees
Energy at 0K	-55.946242
Energy at 298.15K	-55.947095
Nuclear repulsion energy	56.522392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1212	1175	175.67
2	A'	473	459	71.11
3	A'	322	312	9.69
4	A'	169	164	0.19
5	A"	437	423	189.83
6	A"	262	254	4.94

Atom	x (Å)	y (Å)	z (Å)
S1	0.179	0.725	0.000
O2	-1.119	1.422	0.000
Cl3	0.179	-0.676	1.635
Cl4	0.179	-0.676	-1.635

	S1	O2	Cl3	Cl4
S1		1.4733	2.1532	2.1532
O2	1.4733		2.9598	2.9598
Cl3	2.1532	2.9598		3.2699
Cl4	2.1532	2.9598	3.2699

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.934		O2	S1	Cl4	107.934
Cl3	S1	Cl4	98.809

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

using model chemistry: B3LYP/CEP-121G*

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	0.654
2	O	-0.323
3	Cl	-0.166
4	Cl	-0.166

	x	y	z	Total
	1.554	0.601	0.000	1.667
CHELPG
AIM
ESP

	x	y	z
x	4.553	-1.137	0.000
y	-1.137	7.336	0.000
z	0.000	0.000	9.657

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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