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	hartrees
Energy at 0K	-476.766651
Energy at 298.15K	-476.770394
HF Energy	-476.766651
Nuclear repulsion energy	92.093838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3097	10.29
2	A'	3011	3011	33.58
3	A'	2954	2954	6.73
4	A'	1424	1424	6.81
5	A'	1336	1336	75.64
6	A'	1329	1329	9.80
7	A'	1140	1140	45.30
8	A'	1051	1051	7.78
9	A'	816	816	0.97
10	A'	389	389	1.90
11	A"	3010	3010	7.99
12	A"	1409	1409	8.14
13	A"	1000	1000	4.73
14	A"	738	738	12.74
15	A"	159	159	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.628	0.000
C2	-1.492	0.729	0.000
S3	0.877	-0.755	0.000
H4	0.532	1.596	0.000
H5	-1.970	-0.261	0.000
H6	-1.824	1.307	0.883
H7	-1.824	1.307	-0.883

	C1	C2	S3	H4	H5	H6	H7
C1		1.4955	1.6379	1.1049	2.1607	2.1378	2.1378
C2	1.4955		2.7959	2.2019	1.0987	1.1069	1.1069
S3	1.6379	2.7959		2.3770	2.8896	3.5121	3.5121
H4	1.1049	2.2019	2.3770		3.1153	2.5325	2.5325
H5	2.1607	1.0987	2.8896	3.1153		1.8057	1.8057
H6	2.1378	1.1069	3.5121	2.5325	1.8057		1.7661
H7	2.1378	1.1069	3.5121	2.5325	1.8057	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.883	C1	C2	H6	109.559
C1	C2	H7	109.559	C2	C1	S3	126.267
C2	C1	H4	114.886	S3	C1	H4	118.847
H5	C2	H6	109.911	H5	C2	H7	109.911
H6	C2	H7	105.838

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B97D3/aug-cc-pVDZ

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	0.401
2	C	0.572
3	S	-0.115
4	H	-0.465
5	H	-0.192
6	H	-0.100
7	H	-0.100

	x	y	z	Total
	-1.744	1.934	0.000	2.604
CHELPG
AIM
ESP

	x	y	z
x	8.660	-1.752	0.000
y	-1.752	8.348	0.000
z	0.000	0.000	5.486

<r²>	75.122
(<r²>)^1/2	8.667

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)