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	hartrees
Energy at 0K	-55.810207
Energy at 298.15K	-55.810648
Nuclear repulsion energy	52.076379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	942	912	94.09
2	A'	382	370	40.56
3	A'	252	244	9.73
4	A'	126	122	0.72
5	A"	374	362	110.60
6	A"	212	205	0.55

Atom	x (Å)	y (Å)	z (Å)
S1	0.198	0.778	0.000
O2	-1.239	1.504	0.000
Cl3	0.198	-0.720	1.786
Cl4	0.198	-0.720	-1.786

	S1	O2	Cl3	Cl4
S1		1.6100	2.3312	2.3312
O2	1.6100		3.1939	3.1939
Cl3	2.3312	3.1939		3.5724
Cl4	2.3312	3.1939	3.5724

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	106.838		O2	S1	Cl4	106.838
Cl3	S1	Cl4	100.027

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

using model chemistry: B3LYP/CEP-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	0.621
2	O	-0.349
3	Cl	-0.136
4	Cl	-0.136

	x	y	z	Total
	1.837	1.085	0.000	2.134
CHELPG
AIM
ESP

	x	y	z
x	3.431	-2.052	0.000
y	-2.052	7.496	0.000
z	0.000	0.000	11.655

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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