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	hartrees
Energy at 0K	-471.400473
Energy at 298.15K	-471.404161
HF Energy	-471.400473
Nuclear repulsion energy	92.185034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3524	1.09
2	A'	3348	3348	12.56
3	A'	3329	3329	0.03
4	A'	1686	1686	2.83
5	A'	1570	1570	9.11
6	A'	1553	1553	29.99
7	A'	1288	1288	13.44
8	A'	1172	1172	6.65
9	A'	908	908	1.25
10	A'	409	409	1.02
11	A"	3483	3483	0.03
12	A"	1677	1677	5.11
13	A"	1132	1132	0.13
14	A"	790	790	9.15
15	A"	153	153	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	-1.536	0.664	0.000
S3	0.909	-0.711	0.000
H4	0.439	1.632	0.000
H5	-1.973	-0.344	0.000
H6	-1.898	1.208	0.887
H7	-1.898	1.208	-0.887

	C1	C2	S3	H4	H5	H6	H7
C1		1.5369	1.6074	1.1082	2.1937	2.1778	2.1778
C2	1.5369		2.8054	2.1995	1.0984	1.1021	1.1021
S3	1.6074	2.8054		2.3898	2.9059	3.5146	3.5146
H4	1.1082	2.1995	2.3898		3.1181	2.5355	2.5355
H5	2.1937	1.0984	2.9059	3.1181		1.7892	1.7892
H6	2.1778	1.1021	3.5146	2.5355	1.7892		1.7746
H7	2.1778	1.1021	3.5146	2.5355	1.7892	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.615	C1	C2	H6	110.135
C1	C2	H7	110.135	C2	C1	S3	126.296
C2	C1	H4	111.488	S3	C1	H4	122.216
H5	C2	H6	108.799	H5	C2	H7	108.799
H6	C2	H7	107.240

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/STO-3G

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	-0.176
2	C	-0.234
3	S	0.094
4	H	0.067
5	H	0.082
6	H	0.083
7	H	0.083

	x	y	z	Total
	-0.717	0.776	0.000	1.056
CHELPG
AIM
ESP

	x	y	z
x	2.923	-1.348	0.000
y	-1.348	3.273	0.000
z	0.000	0.000	1.463

<r²>	73.336
(<r²>)^1/2	8.564

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)