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	hartrees
Energy at 0K	-23.793349
Energy at 298.15K	-23.797111
HF Energy	-23.793349
Nuclear repulsion energy	34.834004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3042	20.52
2	A'	3063	2985	25.33
3	A'	2969	2893	9.45
4	A'	1497	1459	8.41
5	A'	1416	1379	22.51
6	A'	1372	1337	50.18
7	A'	1147	1118	35.43
8	A'	1079	1052	18.80
9	A'	802	781	0.08
10	A'	384	374	1.71
11	A"	3033	2955	19.06
12	A"	1492	1454	17.07
13	A"	1047	1021	4.47
14	A"	767	748	23.59
15	A"	153	149	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.493	0.000
C2	-1.213	-0.408	0.000
S3	1.612	-0.010	0.000
H4	-0.212	1.569	0.000
H5	-0.932	-1.464	0.000
H6	-1.838	-0.194	0.883
H7	-1.838	-0.194	-0.883

	C1	C2	S3	H4	H5	H6	H7
C1		1.5115	1.6888	1.0967	2.1683	2.1514	2.1514
C2	1.5115		2.8534	2.2163	1.0930	1.1020	1.1020
S3	1.6888	2.8534		2.4130	2.9309	3.5656	3.5656
H4	1.0967	2.2163	2.4130		3.1179	2.5555	2.5555
H5	2.1683	1.0930	2.9309	3.1179		1.7921	1.7921
H6	2.1514	1.1020	3.5656	2.5555	1.7921		1.7653
H7	2.1514	1.1020	3.5656	2.5555	1.7921	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.709	C1	C2	H6	109.817
C1	C2	H7	109.817	C2	C1	S3	126.060
C2	C1	H4	115.444	S3	C1	H4	118.497
H5	C2	H6	109.458	H5	C2	H7	109.458
H6	C2	H7	106.441

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYP/CEP-121G

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	-0.272
2	C	-0.435
3	S	-0.008
4	H	0.184
5	H	0.178
6	H	0.177
7	H	0.177

	x	y	z	Total
	-2.889	0.423	0.000	2.920
CHELPG
AIM
ESP

	x	y	z
x	9.282	-0.710	0.000
y	-0.710	4.806	0.000
z	0.000	0.000	3.655

<r²>	53.485
(<r²>)^1/2	7.313

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)