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	hartrees
Energy at 0K	-1393.850375
Energy at 298.15K	-1393.851412
HF Energy	-1393.850375
Nuclear repulsion energy	283.461922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1300	1243	183.38
2	A'	510	488	74.66
3	A'	353	338	6.95
4	A'	189	181	0.04
5	A"	474	453	186.69
6	A"	290	277	3.25

Atom	x (Å)	y (Å)	z (Å)
S1	0.176	0.704	0.000
O2	-1.098	1.369	0.000
Cl3	0.176	-0.654	1.569
Cl4	0.176	-0.654	-1.569

	S1	O2	Cl3	Cl4
S1		1.4372	2.0752	2.0752
O2	1.4372		2.8597	2.8597
Cl3	2.0752	2.8597		3.1380
Cl4	2.0752	2.8597	3.1380

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.623		O2	S1	Cl4	107.623
Cl3	S1	Cl4	98.239

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	1.017
2	O	-0.664
3	Cl	-0.177
4	Cl	-0.177

	x	y	z	Total
	1.445	0.115	0.000	1.449
CHELPG
AIM
ESP

	x	y	z
x	6.551	-0.900	0.000
y	-0.900	8.574	0.000
z	0.000	0.000	10.604

<r²>	160.585
(<r²>)^1/2	12.672

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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