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	hartrees
Energy at 0K	-1393.284836
Energy at 298.15K	-1393.285677
Nuclear repulsion energy	277.182422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1208	1200	128.52
2	A'	468	465	57.69
3	A'	316	314	6.84
4	A'	166	165	0.03
5	A"	426	423	176.45
6	A"	262	260	5.91

Atom	x (Å)	y (Å)	z (Å)
S1	0.178	0.722	0.000
O2	-1.114	1.413	0.000
Cl3	0.178	-0.672	1.618
Cl4	0.178	-0.672	-1.618

	S1	O2	Cl3	Cl4
S1		1.4656	2.1364	2.1364
O2	1.4656		2.9391	2.9391
Cl3	2.1364	2.9391		3.2368
Cl4	2.1364	2.9391	3.2368

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.914		O2	S1	Cl4	107.914
Cl3	S1	Cl4	98.494

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

using model chemistry: PBEPBE/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	0.561
2	O	-0.287
3	Cl	-0.137
4	Cl	-0.137

	x	y	z	Total
	1.239	0.432	0.000	1.312
CHELPG
AIM
ESP

	x	y	z
x	5.067	-1.025	0.000
y	-1.025	7.623	0.000
z	0.000	0.000	10.026

<r²>	167.223
(<r²>)^1/2	12.931

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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