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	hartrees
Energy at 0K	-476.796677
Energy at 298.15K	-476.800457
HF Energy	-476.796677
Nuclear repulsion energy	93.300589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3161	6.74
2	A'	3098	3098	17.59
3	A'	3032	3032	3.56
4	A'	1491	1491	8.13
5	A'	1402	1402	55.09
6	A'	1394	1394	29.68
7	A'	1185	1185	45.04
8	A'	1096	1096	6.54
9	A'	848	848	1.13
10	A'	403	403	1.90
11	A"	3090	3090	4.95
12	A"	1470	1470	9.95
13	A"	1051	1051	4.56
14	A"	767	767	14.31
15	A"	144	144	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	-1.486	0.703	0.000
S3	0.874	-0.734	0.000
H4	0.514	1.577	0.000
H5	-1.950	-0.280	0.000
H6	-1.819	1.268	0.875
H7	-1.819	1.268	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4884	1.6076	1.0910	2.1451	2.1219	2.1219
C2	1.4884		2.7633	2.1823	1.0870	1.0936	1.0936
S3	1.6076	2.7633		2.3393	2.8603	3.4683	3.4683
H4	1.0910	2.1823	2.3393		3.0851	2.5113	2.5113
H5	2.1451	1.0870	2.8603	3.0851		1.7824	1.7824
H6	2.1219	1.0936	3.4683	2.5113	1.7824		1.7509
H7	2.1219	1.0936	3.4683	2.5113	1.7824	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.860	C1	C2	H6	109.586
C1	C2	H7	109.586	C2	C1	S3	126.351
C2	C1	H4	114.697	S3	C1	H4	118.952
H5	C2	H6	109.651	H5	C2	H7	109.651
H6	C2	H7	106.353

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.160
2	C	-0.313
3	S	-0.194
4	H	0.166
5	H	0.167
6	H	0.167
7	H	0.167

	x	y	z	Total
	-1.715	1.913	0.000	2.569
CHELPG
AIM
ESP

	x	y	z
x	7.942	-1.622	0.000
y	-1.622	7.755	0.000
z	0.000	0.000	5.230

<r²>	73.529
(<r²>)^1/2	8.575

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)