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	hartrees
Energy at 0K	-476.797916
Energy at 298.15K	-476.801696
HF Energy	-476.797916
Nuclear repulsion energy	92.463646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3037	8.44
2	A'	3085	2975	23.27
3	A'	3017	2909	4.54
4	A'	1483	1430	6.00
5	A'	1392	1342	31.32
6	A'	1383	1333	55.79
7	A'	1162	1120	48.99
8	A'	1084	1045	8.54
9	A'	830	801	0.47
10	A'	395	381	1.56
11	A"	3067	2958	6.86
12	A"	1474	1421	12.03
13	A"	1043	1006	4.95
14	A"	768	741	15.74
15	A"	162	156	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.491	0.726	0.000
S3	0.877	-0.750	0.000
H4	0.524	1.583	0.000
H5	-1.970	-0.255	0.000
H6	-1.822	1.297	0.879
H7	-1.822	1.297	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4948	1.6285	1.0953	2.1558	2.1329	2.1329
C2	1.4948		2.7910	2.1903	1.0914	1.0990	1.0990
S3	1.6285	2.7910		2.3602	2.8896	3.5003	3.5003
H4	1.0953	2.1903	2.3602		3.0982	2.5221	2.5221
H5	2.1558	1.0914	2.8896	3.0982		1.7896	1.7896
H6	2.1329	1.0990	3.5003	2.5221	1.7896		1.7574
H7	2.1329	1.0990	3.5003	2.5221	1.7896	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.986	C1	C2	H6	109.685
C1	C2	H7	109.685	C2	C1	S3	126.601
C2	C1	H4	114.596	S3	C1	H4	118.803
H5	C2	H6	109.573	H5	C2	H7	109.573
H6	C2	H7	106.171

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

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

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	-0.022
2	C	-0.500
3	S	-0.174
4	H	0.171
5	H	0.181
6	H	0.172
7	H	0.172

	x	y	z	Total
	-1.771	1.992	0.000	2.665
CHELPG
AIM
ESP	-1.740	2.086	0.000	2.716

	x	y	z
x	7.417	-1.924	0.000
y	-1.924	7.670	0.000
z	0.000	0.000	4.423

<r²>	74.885
(<r²>)^1/2	8.654

All results from a given calculation for CH3CHS (Thioacetaldehyde)

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

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)