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	hartrees
Energy at 0K	-476.743158
Energy at 298.15K	-476.746915
HF Energy	-476.743158
Nuclear repulsion energy	92.842494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3192	7.59
2	A'	3129	3129	18.74
3	A'	3051	3051	3.86
4	A'	1502	1502	6.48
5	A'	1416	1416	59.84
6	A'	1401	1401	25.31
7	A'	1185	1185	42.92
8	A'	1100	1100	9.26
9	A'	848	848	0.56
10	A'	404	404	2.01
11	A"	3117	3117	6.89
12	A"	1483	1483	12.04
13	A"	1052	1052	2.32
14	A"	769	769	15.64
15	A"	135	135	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	-1.490	0.712	0.000
S3	0.877	-0.741	0.000
H4	0.517	1.584	0.000
H5	-1.956	-0.274	0.000
H6	-1.824	1.277	0.879
H7	-1.824	1.277	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4928	1.6189	1.0939	2.1507	2.1284	2.1284
C2	1.4928		2.7771	2.1885	1.0904	1.0968	1.0968
S3	1.6189	2.7771		2.3524	2.8711	3.4839	3.4839
H4	1.0939	2.1885	2.3524		3.0934	2.5192	2.5192
H5	2.1507	1.0904	2.8711	3.0934		1.7875	1.7875
H6	2.1284	1.0968	3.4839	2.5192	1.7875		1.7572
H7	2.1284	1.0968	3.4839	2.5192	1.7875	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.779	C1	C2	H6	109.602
C1	C2	H7	109.602	C2	C1	S3	126.321
C2	C1	H4	114.692	S3	C1	H4	118.987
H5	C2	H6	109.625	H5	C2	H7	109.625
H6	C2	H7	106.465

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.158
2	C	-0.400
3	S	-0.092
4	H	0.165
5	H	0.167
6	H	0.159
7	H	0.159

	x	y	z	Total
	-1.798	2.048	0.000	2.725
CHELPG
AIM
ESP

	x	y	z
x	6.197	-1.979	0.000
y	-1.979	6.586	0.000
z	0.000	0.000	3.484

<r²>	73.873
(<r²>)^1/2	8.595

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)