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	hartrees
Energy at 0K	-1393.801531
Energy at 298.15K	-1393.802449
Nuclear repulsion energy	279.788142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1271	1226	142.77
2	A'	486	469	66.36
3	A'	333	321	8.13
4	A'	179	172	0.06
5	A"	442	427	182.08
6	A"	272	262	6.65

Atom	x (Å)	y (Å)	z (Å)
S1	0.176	0.722	0.000
O2	-1.097	1.402	0.000
Cl3	0.176	-0.670	1.601
Cl4	0.176	-0.670	-1.601

	S1	O2	Cl3	Cl4
S1		1.4432	2.1219	2.1219
O2	1.4432		2.9118	2.9118
Cl3	2.1219	2.9118		3.2024
Cl4	2.1219	2.9118	3.2024

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.008		O2	S1	Cl4	108.008
Cl3	S1	Cl4	97.979

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

using model chemistry: B3LYP/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	0.485
2	O	-0.162
3	Cl	-0.161
4	Cl	-0.161

	x	y	z	Total
	1.244	0.518	0.000	1.347
CHELPG
AIM
ESP

	x	y	z
x	4.882	-0.871	0.000
y	-0.871	7.320	0.000
z	0.000	0.000	9.564

<r²>	164.511
(<r²>)^1/2	12.826

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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