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	hartrees
Energy at 0K	-1393.760472
Energy at 298.15K	-1393.761297
Nuclear repulsion energy	276.037126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1243	1194	154.53
2	A'	462	444	69.65
3	A'	319	307	11.41
4	A'	171	164	0.29
5	A"	418	402	181.48
6	A"	260	250	9.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.177	0.722	0.000
O2	-1.106	1.422	0.000
Cl3	0.177	-0.674	1.632
Cl4	0.177	-0.674	-1.632

	S1	O2	Cl3	Cl4
S1		1.4618	2.1476	2.1476
O2	1.4618		2.9502	2.9502
Cl3	2.1476	2.9502		3.2631
Cl4	2.1476	2.9502	3.2631

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.142		O2	S1	Cl4	108.142
Cl3	S1	Cl4	98.876

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

using model chemistry: B3LYP/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	0.738
2	O	-0.404
3	Cl	-0.167
4	Cl	-0.167

	x	y	z	Total
	1.459	0.865	0.000	1.697
CHELPG
AIM
ESP

	x	y	z
x	3.920	-1.103	0.000
y	-1.103	6.831	0.000
z	0.000	0.000	9.229

<r²>	169.325
(<r²>)^1/2	13.013

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

using model chemistry: B3LYP/6-31G**

States and conformations

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