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	hartrees
Energy at 0K	-1374.495268
Energy at 298.15K	-1374.495835
Nuclear repulsion energy	262.578981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1150	1029	21.44
2	A'	474	425	26.51
3	A'	292	261	10.01
4	A'	128	115	2.23
5	A"	461	413	86.53
6	A"	248	222	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.197	0.764	0.000
O2	-1.231	1.418	0.000
Cl3	0.197	-0.693	1.713
Cl4	0.197	-0.693	-1.713

	S1	O2	Cl3	Cl4
S1		1.5707	2.2496	2.2496
O2	1.5707		3.0716	3.0716
Cl3	2.2496	3.0716		3.4269
Cl4	2.2496	3.0716	3.4269

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	105.654		O2	S1	Cl4	105.654
Cl3	S1	Cl4	99.222

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

using model chemistry: LSDA/STO-3G

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	0.644
2	O	-0.158
3	Cl	-0.243
4	Cl	-0.243

	x	y	z	Total
	0.338	2.873	0.000	2.893
CHELPG
AIM
ESP

	x	y	z
x	1.694	-1.262	0.000
y	-1.262	3.803	0.000
z	0.000	0.000	6.502

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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