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	hartrees
Energy at 0K	-1393.266240
Energy at 298.15K	-1393.267161
HF Energy	-1393.266240
Nuclear repulsion energy	280.311072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1259	1202	193.90
2	A'	483	461	78.86
3	A'	337	321	11.28
4	A'	181	172	0.22
5	A"	441	421	199.74
6	A"	274	261	5.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.177	0.712	0.000
O2	-1.109	1.395	0.000
Cl3	0.177	-0.664	1.599
Cl4	0.177	-0.664	-1.599

	S1	O2	Cl3	Cl4
S1		1.4561	2.1096	2.1096
O2	1.4561		2.9069	2.9069
Cl3	2.1096	2.9069		3.1981
Cl4	2.1096	2.9069	3.1981

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.813		O2	S1	Cl4	107.813
Cl3	S1	Cl4	98.571

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

using model chemistry: HSEh1PBE/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	0.497
2	O	-0.374
3	Cl	-0.062
4	Cl	-0.062

	x	y	z	Total
	1.628	0.449	0.000	1.688
CHELPG
AIM
ESP

	x	y	z
x	5.142	-1.162	0.000
y	-1.162	7.579	0.000
z	0.000	0.000	9.661

<r²>	164.675
(<r²>)^1/2	12.833

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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