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	hartrees
Energy at 0K	-474.273857
Energy at 298.15K	-474.277689
HF Energy	-474.273857
Nuclear repulsion energy	92.825938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3054	5.51
2	A'	3107	2983	15.93
3	A'	3045	2923	0.76
4	A'	1537	1476	5.89
5	A'	1446	1388	16.75
6	A'	1414	1358	72.13
7	A'	1185	1138	56.98
8	A'	1120	1075	6.02
9	A'	851	817	1.36
10	A'	409	393	1.57
11	A"	3098	2974	3.65
12	A"	1530	1469	16.92
13	A"	1083	1039	0.96
14	A"	796	764	27.23
15	A"	165	158	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	-1.494	0.699	0.000
S3	0.880	-0.734	0.000
H4	0.503	1.595	0.000
H5	-1.941	-0.297	0.000
H6	-1.839	1.259	0.882
H7	-1.839	1.259	-0.882

	C1	C2	S3	H4	H5	H6	H7
C1		1.4963	1.6179	1.0944	2.1480	2.1361	2.1361
C2	1.4963		2.7736	2.1893	1.0919	1.0998	1.0998
S3	1.6179	2.7736		2.3598	2.8544	3.4848	3.4848
H4	1.0944	2.1893	2.3598		3.0910	2.5249	2.5249
H5	2.1480	1.0919	2.8544	3.0910		1.7918	1.7918
H6	2.1361	1.0998	3.4848	2.5249	1.7918		1.7630
H7	2.1361	1.0998	3.4848	2.5249	1.7918	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.225	C1	C2	H6	109.794
C1	C2	H7	109.794	C2	C1	S3	125.857
C2	C1	H4	114.466	S3	C1	H4	119.677
H5	C2	H6	109.681	H5	C2	H7	109.681
H6	C2	H7	106.555

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/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	-0.331
2	C	-0.688
3	S	0.014
4	H	0.250
5	H	0.256
6	H	0.250
7	H	0.250

	x	y	z	Total
	-1.710	1.894	0.000	2.552
CHELPG
AIM
ESP

	x	y	z
x	5.872	-1.981	0.000
y	-1.981	6.185	0.000
z	0.000	0.000	3.146

<r²>	73.893
(<r²>)^1/2	8.596

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)