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	hartrees
Energy at 0K	-476.750463
Energy at 298.15K	-476.754262
HF Energy	-476.750463
Nuclear repulsion energy	93.058186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3164	6.68
2	A'	3116	3116	17.17
3	A'	3050	3050	2.25
4	A'	1507	1507	5.32
5	A'	1415	1415	71.12
6	A'	1400	1400	24.79
7	A'	1192	1192	44.26
8	A'	1100	1100	7.44
9	A'	853	853	0.76
10	A'	400	400	1.16
11	A"	3110	3110	5.28
12	A"	1486	1486	14.34
13	A"	1053	1053	4.73
14	A"	759	759	21.74
15	A"	162	162	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	-1.490	0.706	0.000
S3	0.877	-0.736	0.000
H4	0.518	1.579	0.000
H5	-1.950	-0.281	0.000
H6	-1.826	1.268	0.877
H7	-1.826	1.268	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4925	1.6127	1.0923	2.1472	2.1280	2.1280
C2	1.4925		2.7710	2.1901	1.0884	1.0950	1.0950
S3	1.6127	2.7710		2.3429	2.8632	3.4774	3.4774
H4	1.0923	2.1901	2.3429		3.0908	2.5226	2.5226
H5	2.1472	1.0884	2.8632	3.0908		1.7844	1.7844
H6	2.1280	1.0950	3.4774	2.5226	1.7844		1.7541
H7	2.1280	1.0950	3.4774	2.5226	1.7844	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.643	C1	C2	H6	109.693
C1	C2	H7	109.693	C2	C1	S3	126.296
C2	C1	H4	114.951	S3	C1	H4	118.754
H5	C2	H6	109.617	H5	C2	H7	109.617
H6	C2	H7	106.442

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: M06-2X/6-311G*

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	-0.342
2	C	-0.683
3	S	0.001
4	H	0.252
5	H	0.265
6	H	0.254
7	H	0.254

	x	y	z	Total
	-1.704	1.856	0.000	2.519
CHELPG
AIM
ESP

	x	y	z
x	6.566	-2.161	0.000
y	-2.161	6.815	0.000
z	0.000	0.000	3.483

<r²>	74.091
(<r²>)^1/2	8.608

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)