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	hartrees
Energy at 0K	-1378.145694
Energy at 298.15K	-1378.146288
Nuclear repulsion energy	262.784561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1156	1023	32.45
2	A'	474	420	31.27
3	A'	303	268	11.57
4	A'	137	121	2.12
5	A"	451	399	90.49
6	A"	255	226	0.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.197	0.775	0.000
O2	-1.234	1.407	0.000
Cl3	0.197	-0.696	1.708
Cl4	0.197	-0.696	-1.708

	S1	O2	Cl3	Cl4
S1		1.5650	2.2535	2.2535
O2	1.5650		3.0637	3.0637
Cl3	2.2535	3.0637		3.4156
Cl4	2.2535	3.0637	3.4156

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	105.280		O2	S1	Cl4	105.280
Cl3	S1	Cl4	98.552

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

using model chemistry: B3PW91/STO-3G

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	0.687
2	O	-0.191
3	Cl	-0.248
4	Cl	-0.248

	x	y	z	Total
	0.530	2.867	0.000	2.915
CHELPG
AIM
ESP

	x	y	z
x	1.697	-1.302	0.000
y	-1.302	3.932	0.000
z	0.000	0.000	6.610

<r²>	180.686
(<r²>)^1/2	13.442

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

using model chemistry: B3PW91/STO-3G

States and conformations

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