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	hartrees
Energy at 0K	-476.745475
Energy at 298.15K	-476.749202
HF Energy	-476.745475
Nuclear repulsion energy	92.207815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3049	11.09
2	A'	3016	2964	35.08
3	A'	2963	2912	6.82
4	A'	1453	1428	5.32
5	A'	1358	1334	33.78
6	A'	1353	1330	56.32
7	A'	1138	1119	51.67
8	A'	1062	1043	7.68
9	A'	814	800	0.76
10	A'	390	383	1.45
11	A"	3019	2967	8.20
12	A"	1443	1418	11.52
13	A"	1015	997	4.69
14	A"	747	734	16.10
15	A"	150	148	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.625	0.000
C2	-1.494	0.727	0.000
S3	0.879	-0.753	0.000
H4	0.525	1.592	0.000
H5	-1.972	-0.258	0.000
H6	-1.826	1.301	0.881
H7	-1.826	1.301	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.4972	1.6340	1.1007	2.1605	2.1374	2.1374
C2	1.4972		2.7963	2.1961	1.0951	1.1030	1.1030
S3	1.6340	2.7963		2.3718	2.8933	3.5089	3.5089
H4	1.1007	2.1961	2.3718		3.1076	2.5271	2.5271
H5	2.1605	1.0951	2.8933	3.1076		1.7972	1.7972
H6	2.1374	1.1030	3.5089	2.5271	1.7972		1.7621
H7	2.1374	1.1030	3.5089	2.5271	1.7972	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.965	C1	C2	H6	109.638
C1	C2	H7	109.638	C2	C1	S3	126.458
C2	C1	H4	114.548	S3	C1	H4	118.994
H5	C2	H6	109.695	H5	C2	H7	109.695
H6	C2	H7	106.035

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B97D3/6-31+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	-0.514
3	S	-0.186
4	H	0.179
5	H	0.188
6	H	0.178
7	H	0.178

	x	y	z	Total
	-1.782	1.967	0.000	2.654
CHELPG
AIM
ESP

	x	y	z
x	7.671	-1.958	0.000
y	-1.958	7.808	0.000
z	0.000	0.000	4.467

<r²>	75.042
(<r²>)^1/2	8.663

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)