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	hartrees
Energy at 0K	-474.439784
Energy at 298.15K	-474.443541
HF Energy	-474.439784
Nuclear repulsion energy	91.700133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3059	10.00
2	A'	2988	2969	26.56
3	A'	2946	2927	2.30
4	A'	1503	1493	5.25
5	A'	1406	1397	9.78
6	A'	1367	1358	59.32
7	A'	1111	1103	61.41
8	A'	1081	1074	0.73
9	A'	802	797	1.60
10	A'	392	390	1.48
11	A"	2982	2962	8.23
12	A"	1499	1489	12.06
13	A"	1045	1038	0.74
14	A"	760	755	21.79
15	A"	162	161	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.630	0.000
C2	-1.513	0.714	0.000
S3	0.891	-0.747	0.000
H4	0.504	1.610	0.000
H5	-1.968	-0.286	0.000
H6	-1.855	1.282	0.887
H7	-1.855	1.282	-0.887

	C1	C2	S3	H4	H5	H6	H7
C1		1.5153	1.6400	1.1022	2.1707	2.1572	2.1572
C2	1.5153		2.8128	2.2076	1.0982	1.1074	1.1074
S3	1.6400	2.8128		2.3884	2.8959	3.5274	3.5274
H4	1.1022	2.2076	2.3884		3.1156	2.5423	2.5423
H5	2.1707	1.0982	2.8959	3.1156		1.8044	1.8044
H6	2.1572	1.1074	3.5274	2.5423	1.8044		1.7742
H7	2.1572	1.1074	3.5274	2.5423	1.8044	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.314	C1	C2	H6	109.689
C1	C2	H7	109.689	C2	C1	S3	126.068
C2	C1	H4	114.068	S3	C1	H4	119.864
H5	C2	H6	109.787	H5	C2	H7	109.787
H6	C2	H7	106.455

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: BLYP/3-21G*

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	-0.274
2	C	-0.573
3	S	0.001
4	H	0.207
5	H	0.217
6	H	0.211
7	H	0.211

	x	y	z	Total
	-1.663	1.825	0.000	2.469
CHELPG
AIM
ESP

	x	y	z
x	6.082	-2.022	0.000
y	-2.022	6.279	0.000
z	0.000	0.000	3.187

<r²>	75.431
(<r²>)^1/2	8.685

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)