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	hartrees
Energy at 0K	-1391.251046
Energy at 298.15K	-1391.252261
Nuclear repulsion energy	287.829497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1355	1223	302.56
2	A'	550	496	123.73
3	A'	394	355	14.50
4	A'	225	204	0.55
5	A"	522	471	233.98
6	A"	316	285	3.43

Atom	x (Å)	y (Å)	z (Å)
S1	0.175	0.700	0.000
O2	-1.095	1.349	0.000
Cl3	0.175	-0.647	1.550
Cl4	0.175	-0.647	-1.550

	S1	O2	Cl3	Cl4
S1		1.4267	2.0541	2.0541
O2	1.4267		2.8289	2.8289
Cl3	2.0541	2.8289		3.1005
Cl4	2.0541	2.8289	3.1005

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.353		O2	S1	Cl4	107.353
Cl3	S1	Cl4	98.004

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

using model chemistry: HF/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	0.944
2	O	-0.589
3	Cl	-0.177
4	Cl	-0.177

	x	y	z	Total
	2.092	0.230	0.000	2.105
CHELPG
AIM
ESP

	x	y	z
x	3.611	-0.909	0.000
y	-0.909	6.170	0.000
z	0.000	0.000	8.139

<r²>	157.351
(<r²>)^1/2	12.544

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

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

States and conformations

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