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	hartrees
Energy at 0K	-1393.762211
Energy at 298.15K	-1393.763139
Nuclear repulsion energy	280.402154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1263	1202	195.69
2	A'	485	461	79.49
3	A'	338	322	11.21
4	A'	181	172	0.23
5	A"	443	422	200.00
6	A"	275	262	5.62

Atom	x (Å)	y (Å)	z (Å)
S1	0.177	0.712	0.000
O2	-1.108	1.395	0.000
Cl3	0.177	-0.663	1.599
Cl4	0.177	-0.663	-1.599

	S1	O2	Cl3	Cl4
S1		1.4551	2.1091	2.1091
O2	1.4551		2.9059	2.9059
Cl3	2.1091	2.9059		3.1973
Cl4	2.1091	2.9059	3.1973

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.824		O2	S1	Cl4	107.824
Cl3	S1	Cl4	98.569

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

using model chemistry: mPW1PW91/6-31+G**

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	0.486
2	O	-0.370
3	Cl	-0.058
4	Cl	-0.058

	x	y	z	Total
	1.640	0.445	0.000	1.699
CHELPG
AIM
ESP

	x	y	z
x	5.102	-1.160	0.000
y	-1.160	7.541	0.000
z	0.000	0.000	9.621

<r²>	164.548
(<r²>)^1/2	12.828

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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