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	hartrees
Energy at 0K	-1393.118439
Energy at 298.15K	-1393.119179
HF Energy	-1393.118439
Nuclear repulsion energy	273.941464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1198	1178	119.35
2	A'	445	438	58.31
3	A'	304	299	9.42
4	A'	160	157	0.35
5	A"	404	397	175.12
6	A"	252	248	7.35

Atom	x (Å)	y (Å)	z (Å)
S1	0.178	0.718	0.000
O2	-1.113	1.438	0.000
Cl3	0.178	-0.676	1.648
Cl4	0.178	-0.676	-1.648

	S1	O2	Cl3	Cl4
S1		1.4781	2.1588	2.1588
O2	1.4781		2.9755	2.9755
Cl3	2.1588	2.9755		3.2961
Cl4	2.1588	2.9755	3.2961

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.340		O2	S1	Cl4	108.340
Cl3	S1	Cl4	99.528

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.655
2	O	-0.352
3	Cl	-0.152
4	Cl	-0.152

	x	y	z	Total
	1.233	0.908	0.000	1.531
CHELPG
AIM
ESP

	x	y	z
x	4.030	-1.140	0.003
y	-1.140	6.925	-0.006
z	0.003	-0.006	9.522

<r²>	171.568
(<r²>)^1/2	13.098

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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