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	hartrees
Energy at 0K	-1354.440668
Energy at 298.15K	-1354.441063
HF Energy	-1354.440668
Nuclear repulsion energy	247.262771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1249	1135	407.92
2	A₁	549	499	13.22
3	A₁	317	288	0.01
4	B₁	535	486	0.57
5	B₂	916	832	206.97
6	B₂	331	301	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.132
S2	0.000	1.717
Cl3	1.423	-0.831
Cl4	-1.423	-0.831

	C1	S2	Cl3	Cl4
C1		1.5851	1.7182	1.7182
S2	1.5851		2.9187	2.9187
Cl3	1.7182	2.9187		2.8451
Cl4	1.7182	2.9187	2.8451

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.112		S2	C1	Cl4	124.112
Cl3	C1	Cl4	111.776

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: HF/aug-cc-pVQZ

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	-0.384
2	S	0.271
3	Cl	0.056
4	Cl	0.056

	x	y	z	Total
	0.000	0.000	-0.690	0.690
CHELPG
AIM
ESP

<r²>	166.675
(<r²>)^1/2	12.910

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)