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	hartrees
Energy at 0K	-474.330012
Energy at 298.15K	-474.333746
HF Energy	-474.330012
Nuclear repulsion energy	90.729336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3065	11.40
2	A'	3032	3015	17.90
3	A'	2942	2926	1.72
4	A'	1500	1492	6.84
5	A'	1405	1397	12.68
6	A'	1358	1351	53.07
7	A'	1095	1089	18.58
8	A'	1067	1061	46.82
9	A'	782	778	0.33
10	A'	385	382	1.93
11	A"	2974	2958	7.14
12	A"	1495	1487	12.90
13	A"	1037	1032	1.02
14	A"	757	753	26.14
15	A"	157	156	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.655	0.000
C2	-1.502	0.754	0.000
S3	0.883	-0.781	0.000
H4	0.537	1.614	0.000
H5	-1.970	-0.239	0.000
H6	-1.839	1.328	0.886
H7	-1.839	1.328	-0.886

	C1	C2	S3	H4	H5	H6	H7
C1		1.5052	1.6854	1.0988	2.1637	2.1495	2.1495
C2	1.5052		2.8359	2.2128	1.0980	1.1080	1.1080
S3	1.6854	2.8359		2.4191	2.9040	3.5552	3.5552
H4	1.0988	2.2128	2.4191		3.1176	2.5522	2.5522
H5	2.1637	1.0980	2.9040	3.1176		1.8046	1.8046
H6	2.1495	1.1080	3.5552	2.5522	1.8046		1.7720
H7	2.1495	1.1080	3.5552	2.5522	1.8046	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.479	C1	C2	H6	109.746
C1	C2	H7	109.746	C2	C1	S3	125.357
C2	C1	H4	115.493	S3	C1	H4	119.150
H5	C2	H6	109.774	H5	C2	H7	109.774
H6	C2	H7	106.182

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	-0.455
2	C	-0.555
3	S	0.139
4	H	0.222
5	H	0.220
6	H	0.215
7	H	0.215

	x	y	z	Total
	-1.826	2.099	0.000	2.782
CHELPG
AIM
ESP

	x	y	z
x	5.859	-2.208	0.000
y	-2.208	6.369	0.000
z	0.000	0.000	3.013

<r²>	76.664
(<r²>)^1/2	8.756

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)