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	hartrees
Energy at 0K	-476.767300
Energy at 298.15K	-476.771045
HF Energy	-476.767300
Nuclear repulsion energy	92.104975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3095	10.68
2	A'	3009	3009	33.59
3	A'	2951	2951	7.33
4	A'	1425	1425	6.77
5	A'	1336	1336	68.74
6	A'	1328	1328	16.96
7	A'	1140	1140	45.20
8	A'	1051	1051	7.65
9	A'	815	815	0.98
10	A'	389	389	1.93
11	A"	3008	3008	8.24
12	A"	1411	1411	8.23
13	A"	1002	1002	4.82
14	A"	742	742	12.62
15	A"	158	158	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.628	0.000
C2	-1.492	0.728	0.000
S3	0.877	-0.755	0.000
H4	0.530	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	1.6378	1.1043	2.1607	2.1372	2.1372
C2	1.4955		2.7957	2.2009	1.0982	1.1065	1.1065
S3	1.6378	2.7957		2.3769	2.8897	3.5114	3.5114
H4	1.1043	2.2009	2.3769		3.1142	2.5309	2.5309
H5	2.1607	1.0982	2.8897	3.1142		1.8052	1.8052
H6	2.1372	1.1065	3.5114	2.5309	1.8052		1.7653
H7	2.1372	1.1065	3.5114	2.5309	1.8052	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.914	C1	C2	H6	109.535
C1	C2	H7	109.535	C2	C1	S3	126.253
C2	C1	H4	114.850	S3	C1	H4	118.897
H5	C2	H6	109.925	H5	C2	H7	109.925
H6	C2	H7	105.823

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B97D3/daug-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	1.054
2	C	0.605
3	S	-0.341
4	H	-0.779
5	H	-0.263
6	H	-0.138
7	H	-0.138

	x	y	z	Total
	-1.737	1.927	0.000	2.594
CHELPG
AIM
ESP

	x	y	z
x	8.819	-1.678	0.000
y	-1.678	8.426	0.000
z	0.000	0.000	5.689

<r²>	75.110
(<r²>)^1/2	8.667

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)