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	hartrees
Energy at 0K	-476.788082
Energy at 298.15K	-476.791871
HF Energy	-476.788082
Nuclear repulsion energy	92.471804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3036	9.38
2	A'	3093	2970	24.54
3	A'	3027	2907	4.19
4	A'	1507	1447	3.52
5	A'	1416	1359	18.63
6	A'	1401	1345	64.01
7	A'	1169	1123	42.34
8	A'	1096	1052	8.98
9	A'	836	803	0.52
10	A'	397	381	1.98
11	A"	3074	2952	8.78
12	A"	1498	1438	10.24
13	A"	1056	1014	2.05
14	A"	772	742	14.55
15	A"	166	160	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.492	0.723	0.000
S3	0.878	-0.749	0.000
H4	0.519	1.587	0.000
H5	-1.967	-0.260	0.000
H6	-1.827	1.293	0.879
H7	-1.827	1.293	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4954	1.6277	1.0957	2.1559	2.1353	2.1353
C2	1.4954		2.7899	2.1886	1.0918	1.0997	1.0997
S3	1.6277	2.7899		2.3628	2.8872	3.5010	3.5010
H4	1.0957	2.1886	2.3628		3.0971	2.5221	2.5221
H5	2.1559	1.0918	2.8872	3.0971		1.7899	1.7899
H6	2.1353	1.0997	3.5010	2.5221	1.7899		1.7578
H7	2.1353	1.0997	3.5010	2.5221	1.7899	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.933	C1	C2	H6	109.798
C1	C2	H7	109.798	C2	C1	S3	126.532
C2	C1	H4	114.396	S3	C1	H4	119.072
H5	C2	H6	109.514	H5	C2	H7	109.514
H6	C2	H7	106.114

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYP/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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	x	y	Total
	-1.751	2.001	2.659
CHELPG	-1.684	2.076	2.673
AIM	-0.874	1.512	1.746
ESP	-1.723	2.088	2.707

Number	Element	Mulliken
1	C	-0.168
2	C	-0.469
3	S	-0.088
4	H	0.180
5	H	0.189
6	H	0.178
7	H	0.178

	x	y	z
x	6.226	-1.994	0.000
y	-1.994	6.555	0.000
z	0.000	0.000	3.439

<r²>	74.467
(<r²>)^1/2	8.629

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)