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	hartrees
Energy at 0K	-1393.770135
Energy at 298.15K	-1393.770955
Nuclear repulsion energy	275.971646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1227	1183	184.88
2	A'	459	443	70.16
3	A'	318	307	11.12
4	A'	169	163	0.16
5	A"	416	401	188.02
6	A"	261	252	8.64

Atom	x (Å)	y (Å)	z (Å)
S1	0.178	0.723	0.000
O2	-1.110	1.417	0.000
Cl3	0.178	-0.673	1.633
Cl4	0.178	-0.673	-1.633

	S1	O2	Cl3	Cl4
S1		1.4632	2.1480	2.1480
O2	1.4632		2.9483	2.9483
Cl3	2.1480	2.9483		3.2651
Cl4	2.1480	2.9483	3.2651

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.955		O2	S1	Cl4	107.955
Cl3	S1	Cl4	98.937

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

using model chemistry: B3LYP/6-31+G**

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	0.549
2	O	-0.379
3	Cl	-0.085
4	Cl	-0.085

	x	y	z	Total
	1.620	0.626	0.000	1.737
CHELPG
AIM
ESP

	x	y	z
x	5.285	-1.218	0.000
y	-1.218	7.889	0.000
z	0.000	0.000	10.268

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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