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	hartrees
Energy at 0K	-1393.926116
Energy at 298.15K	-1393.926914
HF Energy	-1393.926116
Nuclear repulsion energy	275.908901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1217	1200	133.82
2	A'	453	446	56.04
3	A'	310	305	8.46
4	A'	165	162	0.02
5	A"	408	402	171.69
6	A"	258	254	12.15

Atom	x (Å)	y (Å)	z (Å)
S1	0.177	0.726	0.000
O2	-1.108	1.417	0.000
Cl3	0.177	-0.675	1.632
Cl4	0.177	-0.675	-1.632

	S1	O2	Cl3	Cl4
S1		1.4589	2.1512	2.1512
O2	1.4589		2.9482	2.9482
Cl3	2.1512	2.9482		3.2649
Cl4	2.1512	2.9482	3.2649

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.428		O2	S1	Cl4	108.428
Cl3	S1	Cl4	99.714

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

using model chemistry: B97D3/cc-pVTZ

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	0.606
2	O	-0.298
3	Cl	-0.154
4	Cl	-0.154

	x	y	z	Total
	1.235	0.570	0.000	1.360
CHELPG
AIM
ESP

	x	y	z
x	5.034	-1.030	0.000
y	-1.030	7.650	0.000
z	0.000	0.000	10.160

<r²>	168.836
(<r²>)^1/2	12.994

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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