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	hartrees
Energy at 0K	-1391.943218
Energy at 298.15K	-1391.944170
HF Energy	-1391.317131
Nuclear repulsion energy	278.690341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1285	1230	209.94
2	A'	488	467	81.29
3	A'	337	323	12.09
4	A'	189	181	0.27
5	A"	453	434	173.21
6	A"	268	256	5.98

Atom	x (Å)	y (Å)	z (Å)
S1	0.179	0.735	0.000
O2	-1.117	1.411	0.000
Cl3	0.179	-0.678	1.593
Cl4	0.179	-0.678	-1.593

	S1	O2	Cl3	Cl4
S1		1.4610	2.1295	2.1295
O2	1.4610		2.9289	2.9289
Cl3	2.1295	2.9289		3.1861
Cl4	2.1295	2.9289	3.1861

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.869		O2	S1	Cl4	107.869
Cl3	S1	Cl4	96.848

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

using model chemistry: CCD/cc-pVDZ

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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