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	hartrees
Energy at 0K	-1393.788080
Energy at 298.15K	-1393.789086
HF Energy	-1393.788080
Nuclear repulsion energy	280.199569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1279	1221	219.60
2	A'	504	481	86.87
3	A'	348	332	11.48
4	A'	185	177	0.27
5	A"	469	448	202.76
6	A"	285	273	3.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.176	0.700	0.000
O2	-1.099	1.385	0.000
Cl3	0.176	-0.656	1.591
Cl4	0.176	-0.656	-1.591

	S1	O2	Cl3	Cl4
S1		1.4467	2.0902	2.0902
O2	1.4467		2.8843	2.8843
Cl3	2.0902	2.8843		3.1816
Cl4	2.0902	2.8843	3.1816

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.884		O2	S1	Cl4	107.884
Cl3	S1	Cl4	99.118

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

using model chemistry: wB97X-D/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	0.622
2	O	-0.317
3	Cl	-0.152
4	Cl	-0.152

	x	y	z	Total
	1.680	0.469	0.000	1.744
CHELPG
AIM
ESP

	x	y	z
x	4.175	-1.144	0.000
y	-1.144	6.869	0.000
z	0.000	0.000	8.887

<r²>	164.453
(<r²>)^1/2	12.824

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

using model chemistry: wB97X-D/TZVP

States and conformations

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