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	hartrees
Energy at 0K	-1393.901647
Energy at 298.15K	-1393.902641
Nuclear repulsion energy	284.085699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1291	1236	148.52
2	A'	507	486	72.83
3	A'	347	332	7.35
4	A'	187	179	0.09
5	A"	465	445	190.33
6	A"	280	268	3.94

Atom	x (Å)	y (Å)	z (Å)
S1	0.176	0.714	0.000
O2	-1.098	1.381	0.000
Cl3	0.176	-0.661	1.567
Cl4	0.176	-0.661	-1.567

	S1	O2	Cl3	Cl4
S1		1.4373	2.0852	2.0852
O2	1.4373		2.8719	2.8719
Cl3	2.0852	2.8719		3.1345
Cl4	2.0852	2.8719	3.1345

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.814		O2	S1	Cl4	107.814
Cl3	S1	Cl4	97.455

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.469
2	O	-0.177
3	Cl	-0.146
4	Cl	-0.146

	x	y	z	Total
	1.266	0.333	0.000	1.309
CHELPG
AIM
ESP

	x	y	z
x	4.854	-0.840	0.000
y	-0.840	7.151	0.000
z	0.000	0.000	9.207

<r²>	159.559
(<r²>)^1/2	12.632

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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