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	hartrees
Energy at 0K	-1393.927315
Energy at 298.15K	-1393.928221
Nuclear repulsion energy	278.613041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1245	1197	163.61
2	A'	485	466	72.95
3	A'	329	316	9.19
4	A'	176	169	0.24
5	A"	445	427	187.90
6	A"	265	255	5.61

Atom	x (Å)	y (Å)	z (Å)
S1	0.179	0.724	0.000
O2	-1.118	1.405	0.000
Cl3	0.179	-0.671	1.602
Cl4	0.179	-0.671	-1.602

	S1	O2	Cl3	Cl4
S1		1.4651	2.1249	2.1249
O2	1.4651		2.9262	2.9262
Cl3	2.1249	2.9262		3.2048
Cl4	2.1249	2.9262	3.2048

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.772		O2	S1	Cl4	107.772
Cl3	S1	Cl4	97.892

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

using model chemistry: B1B95/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	0.631
2	O	-0.321
3	Cl	-0.155
4	Cl	-0.155

	x	y	z	Total
	1.462	0.644	0.000	1.598
CHELPG
AIM
ESP

	x	y	z
x	3.845	-1.085	0.000
y	-1.085	6.520	0.000
z	0.000	0.000	8.695

<r²>	165.415
(<r²>)^1/2	12.861

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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