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	hartrees
Energy at 0K	-1393.874568
Energy at 298.15K	-1393.875308
HF Energy	-1393.874568
Nuclear repulsion energy	271.920020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1184	1167	152.11
2	A'	438	432	58.56
3	A'	300	295	10.41
4	A'	159	156	0.14
5	A"	400	394	174.33
6	A"	251	247	11.47

Atom	x (Å)	y (Å)	z (Å)
S1	0.179	0.730	0.000
O2	-1.117	1.437	0.000
Cl3	0.179	-0.682	1.664
Cl4	0.179	-0.682	-1.664

	S1	O2	Cl3	Cl4
S1		1.4760	2.1822	2.1822
O2	1.4760		2.9894	2.9894
Cl3	2.1822	2.9894		3.3274
Cl4	2.1822	2.9894	3.3274

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.050		O2	S1	Cl4	108.050
Cl3	S1	Cl4	99.350

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

using model chemistry: B97D3/TZVP

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	0.569
2	O	-0.255
3	Cl	-0.157
4	Cl	-0.157

	x	y	z	Total
	1.395	0.796	0.000	1.606
CHELPG
AIM
ESP

	x	y	z
x	4.334	-1.250	0.000
y	-1.250	7.256	0.000
z	0.000	0.000	9.897

<r²>	173.912
(<r²>)^1/2	13.188

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

using model chemistry: B97D3/TZVP

States and conformations

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