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	hartrees
Energy at 0K	-1394.027356
Energy at 298.15K	-1394.028351
HF Energy	-1394.027356
Nuclear repulsion energy	283.921225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1277	1224	171.81
2	A'	502	482	71.81
3	A'	346	331	7.21
4	A'	187	179	0.04
5	A"	461	442	183.59
6	A"	280	269	3.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.176	0.705	0.000
O2	-1.099	1.371	0.000
Cl3	0.176	-0.655	1.563
Cl4	0.176	-0.655	-1.563

	S1	O2	Cl3	Cl4
S1		1.4378	2.0716	2.0716
O2	1.4378		2.8582	2.8582
Cl3	2.0716	2.8582		3.1254
Cl4	2.0716	2.8582	3.1254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.694		O2	S1	Cl4	107.694
Cl3	S1	Cl4	97.935

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

using model chemistry: B1B95/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	0.876
2	O	-0.594
3	Cl	-0.141
4	Cl	-0.141

	x	y	z	Total
	1.436	0.095	0.000	1.439
CHELPG
AIM
ESP

	x	y	z
x	6.475	-0.902	0.000
y	-0.902	8.520	0.000
z	0.000	0.000	10.566

<r²>	159.948
(<r²>)^1/2	12.647

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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