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	hartrees
Energy at 0K	-1393.610940
Energy at 298.15K	-1393.611451
Nuclear repulsion energy	257.351229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1009	955	93.08
2	A'	395	374	42.62
3	A'	260	246	9.38
4	A'	131	124	0.80
5	A"	383	363	113.40
6	A"	220	208	0.53

Atom	x (Å)	y (Å)	z (Å)
S1	0.196	0.777	0.000
O2	-1.227	1.479	0.000
Cl3	0.196	-0.714	1.750
Cl4	0.196	-0.714	-1.750

	S1	O2	Cl3	Cl4
S1		1.5869	2.2989	2.2989
O2	1.5869		3.1457	3.1457
Cl3	2.2989	3.1457		3.5004
Cl4	2.2989	3.1457	3.5004

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	106.666		O2	S1	Cl4	106.666
Cl3	S1	Cl4	99.158

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

using model chemistry: mPW1PW91/6-31G

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	0.760
2	O	-0.469
3	Cl	-0.146
4	Cl	-0.146

	x	y	z	Total
	1.826	1.269	0.000	2.224
CHELPG
AIM
ESP

	x	y	z
x	3.754	-1.778	0.000
y	-1.778	7.368	0.000
z	0.000	0.000	11.096

<r²>	191.068
(<r²>)^1/2	13.823

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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