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	hartrees
Energy at 0K	-476.793829
Energy at 298.15K	-476.797617
HF Energy	-476.793829
Nuclear repulsion energy	92.514075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3036	8.72
2	A'	3088	2967	22.88
3	A'	3023	2905	3.71
4	A'	1491	1433	3.78
5	A'	1400	1345	26.32
6	A'	1389	1335	55.88
7	A'	1166	1120	42.63
8	A'	1088	1045	8.69
9	A'	833	801	0.65
10	A'	396	380	2.07
11	A"	3073	2953	8.07
12	A"	1483	1425	9.96
13	A"	1048	1007	2.17
14	A"	770	740	13.92
15	A"	166	160	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.491	0.724	0.000
S3	0.877	-0.749	0.000
H4	0.521	1.585	0.000
H5	-1.967	-0.258	0.000
H6	-1.824	1.294	0.878
H7	-1.824	1.294	-0.878

	C1	C2	S3	H4	H5	H6	H7
C1		1.4943	1.6275	1.0951	2.1543	2.1330	2.1330
C2	1.4943		2.7888	2.1883	1.0908	1.0986	1.0986
S3	1.6275	2.7888		2.3612	2.8861	3.4990	3.4990
H4	1.0951	2.1883	2.3612		3.0958	2.5206	2.5206
H5	2.1543	1.0908	2.8861	3.0958		1.7888	1.7888
H6	2.1330	1.0986	3.4990	2.5206	1.7888		1.7554
H7	2.1330	1.0986	3.4990	2.5206	1.7888	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.951	C1	C2	H6	109.757
C1	C2	H7	109.757	C2	C1	S3	126.537
C2	C1	H4	114.487	S3	C1	H4	118.977
H5	C2	H6	109.577	H5	C2	H7	109.577
H6	C2	H7	106.048

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYP/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	-0.134
2	C	-0.340
3	S	-0.089
4	H	0.140
5	H	0.146
6	H	0.138
7	H	0.138

	x	y	z	Total
	-1.761	2.003	0.000	2.667
CHELPG
AIM
ESP

	x	y	z
x	6.280	-1.999	0.000
y	-1.999	6.599	0.000
z	0.000	0.000	3.479

<r²>	74.407
(<r²>)^1/2	8.626

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)