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	hartrees
Energy at 0K	-476.508965
Energy at 298.15K	-476.512779
HF Energy	-476.508965
Nuclear repulsion energy	91.698099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3058	10.64
2	A'	3157	3020	13.20
3	A'	3043	2911	2.42
4	A'	1519	1453	7.06
5	A'	1443	1380	24.30
6	A'	1414	1353	63.45
7	A'	1196	1144	40.52
8	A'	1112	1064	21.10
9	A'	841	804	0.06
10	A'	404	387	2.05
11	A"	3106	2971	5.68
12	A"	1511	1445	18.40
13	A"	1074	1027	2.10
14	A"	793	758	26.62
15	A"	160	153	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	-1.480	0.760	0.000
S3	0.870	-0.778	0.000
H4	0.549	1.587	0.000
H5	-1.965	-0.217	0.000
H6	-1.813	1.331	0.879
H7	-1.813	1.331	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4842	1.6657	1.0922	2.1446	2.1286	2.1286
C2	1.4842		2.8081	2.1908	1.0910	1.0994	1.0994
S3	1.6657	2.8081		2.3861	2.8896	3.5235	3.5235
H4	1.0922	2.1908	2.3861		3.0943	2.5330	2.5330
H5	2.1446	1.0910	2.8896	3.0943		1.7865	1.7865
H6	2.1286	1.0994	3.5235	2.5330	1.7865		1.7570
H7	2.1286	1.0994	3.5235	2.5330	1.7865	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.870	C1	C2	H6	110.064
C1	C2	H7	110.064	C2	C1	S3	126.023
C2	C1	H4	115.658	S3	C1	H4	118.319
H5	C2	H6	109.293	H5	C2	H7	109.293
H6	C2	H7	106.084

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/6-31G

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	-0.369
2	C	-0.511
3	S	0.056
4	H	0.211
5	H	0.208
6	H	0.203
7	H	0.203

	x	y	z	Total
	-1.954	2.320	0.000	3.033
CHELPG
AIM
ESP

	x	y	z
x	5.945	-2.185	0.000
y	-2.185	6.648	0.000
z	0.000	0.000	3.217

<r²>	75.439
(<r²>)^1/2	8.686

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)