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	hartrees
Energy at 0K	-23.835126
Energy at 298.15K	-23.838880
HF Energy	-23.835126
Nuclear repulsion energy	35.197841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3036	15.27
2	A'	3054	2961	33.06
3	A'	2997	2906	9.19
4	A'	1488	1442	4.73
5	A'	1395	1352	20.84
6	A'	1371	1329	58.48
7	A'	1141	1106	41.45
8	A'	1073	1040	8.42
9	A'	816	791	0.49
10	A'	384	373	1.77
11	A"	3047	2954	16.94
12	A"	1479	1434	11.65
13	A"	1037	1006	5.46
14	A"	758	735	15.44
15	A"	161	156	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.486	0.000
C2	-1.183	-0.451	0.000
S3	1.582	0.051	0.000
H4	-0.261	1.553	0.000
H5	-0.871	-1.498	0.000
H6	-1.813	-0.251	0.881
H7	-1.813	-0.251	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.5092	1.6406	1.0984	2.1671	2.1464	2.1464
C2	1.5092		2.8106	2.2055	1.0931	1.1012	1.1012
S3	1.6406	2.8106		2.3773	2.9017	3.5204	3.5204
H4	1.0984	2.2055	2.3773		3.1115	2.5377	2.5377
H5	2.1671	1.0931	2.9017	3.1115		1.7939	1.7939
H6	2.1464	1.1012	3.5204	2.5377	1.7939		1.7626
H7	2.1464	1.1012	3.5204	2.5377	1.7939	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.768	C1	C2	H6	109.630
C1	C2	H7	109.630	C2	C1	S3	126.280
C2	C1	H4	114.604	S3	C1	H4	119.116
H5	C2	H6	109.673	H5	C2	H7	109.673
H6	C2	H7	106.317

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	-0.097
2	C	-0.484
3	S	-0.177
4	H	0.192
5	H	0.196
6	H	0.184
7	H	0.184

	x	y	z	Total
	-2.553	0.294	0.000	2.570
CHELPG
AIM
ESP

	x	y	z
x	9.276	-0.390	0.000
y	-0.390	5.152	0.000
z	0.000	0.000	3.976

<r²>	52.332
(<r²>)^1/2	7.234

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)