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	hartrees
Energy at 0K	-1350.419994
Energy at 298.15K	-1350.420215
HF Energy	-1350.419994
Nuclear repulsion energy	244.271018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1169	1110	327.82
2	A₁	494	469	23.03
3	A₁	304	288	0.42
4	B₁	495	470	2.21
5	B₂	753	715	256.37
6	B₂	314	298	0.44

Atom	y (Å)	z (Å)
C1	0.000	0.143
S2	0.000	1.742
Cl3	1.436	-0.845
Cl4	-1.436	-0.845

	C1	S2	Cl3	Cl4
C1		1.5981	1.7433	1.7433
S2	1.5981		2.9584	2.9584
Cl3	1.7433	2.9584		2.8720
Cl4	1.7433	2.9584	2.8720

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.540		S2	C1	Cl4	124.540
Cl3	C1	Cl4	110.920

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: mPW1PW91/3-21G*

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	-0.431
2	S	0.165
3	Cl	0.133
4	Cl	0.133

	x	y	z	Total
	0.000	0.000	-0.382	0.382
CHELPG
AIM
ESP

<r²>	169.925
(<r²>)^1/2	13.036

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)