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	hartrees
Energy at 0K	-1356.313283
Energy at 298.15K	-1356.313539
HF Energy	-1356.313283
Nuclear repulsion energy	245.944529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1167	1123	327.28
2	A₁	516	496	17.75
3	A₁	298	287	0.05
4	B₁	493	474	1.49
5	B₂	811	780	234.18
6	B₂	306	294	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.137
S2	0.000	1.735
Cl3	1.422	-0.841
Cl4	-1.422	-0.841

	C1	S2	Cl3	Cl4
C1		1.5984	1.7256	1.7256
S2	1.5984		2.9422	2.9422
Cl3	1.7256	2.9422		2.8446
Cl4	1.7256	2.9422	2.8446

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.491		S2	C1	Cl4	124.491
Cl3	C1	Cl4	111.018

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: HSEh1PBE/aug-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	C	-0.038
2	S	0.043
3	Cl	-0.003
4	Cl	-0.003

	x	y	z	Total
	0.000	0.000	-0.609	0.609
CHELPG
AIM
ESP

<r²>	167.796
(<r²>)^1/2	12.954

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)