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	hartrees
Energy at 0K	-1387.140088
Energy at 298.15K	-1387.140893
Nuclear repulsion energy	277.914076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1246	1195	119.38
2	A'	459	440	73.55
3	A'	316	304	12.93
4	A'	179	172	0.36
5	A"	401	385	179.29
6	A"	252	242	17.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.176	0.724	0.000
O2	-1.099	1.444	0.000
Cl3	0.176	-0.680	1.602
Cl4	0.176	-0.680	-1.602

	S1	O2	Cl3	Cl4
S1		1.4645	2.1301	2.1301
O2	1.4645		2.9506	2.9506
Cl3	2.1301	2.9506		3.2038
Cl4	2.1301	2.9506	3.2038

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.930		O2	S1	Cl4	108.930
Cl3	S1	Cl4	97.535

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

using model chemistry: B3PW91/3-21G*

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	0.728
2	O	-0.344
3	Cl	-0.192
4	Cl	-0.192

	x	y	z	Total
	1.352	1.029	0.000	1.699
CHELPG
AIM
ESP

	x	y	z
x	3.525	-1.048	0.000
y	-1.048	6.376	0.000
z	0.000	0.000	8.539

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/3-21G*

States and conformations

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