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	hartrees
Energy at 0K	-1393.118449
Energy at 298.15K	-1393.119192
Nuclear repulsion energy	273.932327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1196	1179	119.25
2	A'	447	441	58.29
3	A'	305	300	9.41
4	A'	160	158	0.32
5	A"	404	398	175.13
6	A"	252	248	7.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.178	0.718	0.000
O2	-1.113	1.438	0.000
Cl3	0.178	-0.676	1.648
Cl4	0.178	-0.676	-1.648

	S1	O2	Cl3	Cl4
S1		1.4785	2.1589	2.1589
O2	1.4785		2.9756	2.9756
Cl3	2.1589	2.9756		3.2958
Cl4	2.1589	2.9756	3.2958

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.327		O2	S1	Cl4	108.327
Cl3	S1	Cl4	99.515

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

using model chemistry: PBEPBE/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	0.655
2	O	-0.352
3	Cl	-0.152
4	Cl	-0.152

	x	y	z	Total
	1.234	0.908	0.000	1.532
CHELPG
AIM
ESP

	x	y	z
x	4.031	-1.141	0.000
y	-1.141	6.924	0.000
z	0.000	0.000	9.519

<r²>	171.564
(<r²>)^1/2	13.098

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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