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	hartrees
Energy at 0K	-1393.684148
Energy at 298.15K	-1393.685145
HF Energy	-1393.684148
Nuclear repulsion energy	281.536148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1284	1223	214.33
2	A'	500	476	86.81
3	A'	349	333	10.90
4	A'	186	177	0.29
5	A"	462	440	205.60
6	A"	284	271	2.89

Atom	x (Å)	y (Å)	z (Å)
S1	0.175	0.693	0.000
O2	-1.091	1.391	0.000
Cl3	0.175	-0.654	1.588
Cl4	0.175	-0.654	-1.588

	S1	O2	Cl3	Cl4
S1		1.4452	2.0820	2.0820
O2	1.4452		2.8813	2.8813
Cl3	2.0820	2.8813		3.1751
Cl4	2.0820	2.8813	3.1751

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.194		O2	S1	Cl4	108.194
Cl3	S1	Cl4	99.373

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.555
2	O	-0.399
3	Cl	-0.078
4	Cl	-0.078

	x	y	z	Total
	1.717	0.422	0.000	1.768
CHELPG
AIM
ESP

	x	y	z
x	5.096	-1.159	0.000
y	-1.159	7.495	0.000
z	0.000	0.000	9.494

<r²>	163.333
(<r²>)^1/2	12.780

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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