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	hartrees
Energy at 0K	-1393.220717
Energy at 298.15K	-1393.221453
Nuclear repulsion energy	272.487865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1190	1179	140.57
2	A'	440	436	61.69
3	A'	299	297	10.19
4	A'	159	158	0.23
5	A"	394	390	188.76
6	A"	250	248	10.88

Atom	x (Å)	y (Å)	z (Å)
S1	0.178	0.731	0.000
O2	-1.110	1.439	0.000
Cl3	0.178	-0.682	1.659
Cl4	0.178	-0.682	-1.659

	S1	O2	Cl3	Cl4
S1		1.4699	2.1792	2.1792
O2	1.4699		2.9855	2.9855
Cl3	2.1792	2.9855		3.3179
Cl4	2.1792	2.9855	3.3179

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	108.224		O2	S1	Cl4	108.224
Cl3	S1	Cl4	99.155

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

using model chemistry: PBEPBE/6-311G**

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	0.689
2	O	-0.327
3	Cl	-0.181
4	Cl	-0.181

	x	y	z	Total
	1.337	1.068	0.000	1.711
CHELPG
AIM
ESP

	x	y	z
x	4.094	-1.162	0.000
y	-1.162	7.238	0.000
z	0.000	0.000	9.946

<r²>	174.047
(<r²>)^1/2	13.193

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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