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	hartrees
Energy at 0K	-471.462627
Energy at 298.15K	-471.466299
HF Energy	-471.462627
Nuclear repulsion energy	91.790033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3484	1.87
2	A'	3291	3291	17.03
3	A'	3289	3289	0.10
4	A'	1679	1679	2.33
5	A'	1549	1549	1.25
6	A'	1533	1533	40.97
7	A'	1269	1269	13.16
8	A'	1154	1154	6.31
9	A'	891	891	2.15
10	A'	397	397	0.87
11	A"	3435	3435	0.34
12	A"	1673	1673	3.79
13	A"	1111	1111	0.04
14	A"	772	772	8.74
15	A"	165	165	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	-1.541	0.672	0.000
S3	0.912	-0.717	0.000
H4	0.441	1.637	0.000
H5	-1.984	-0.336	0.000
H6	-1.902	1.221	0.889
H7	-1.902	1.221	-0.889

	C1	C2	S3	H4	H5	H6	H7
C1		1.5417	1.6153	1.1125	2.2005	2.1854	2.1854
C2	1.5417		2.8189	2.2044	1.1013	1.1058	1.1058
S3	1.6153	2.8189		2.4010	2.9210	3.5311	3.5311
H4	1.1125	2.2044	2.4010		3.1265	2.5411	2.5411
H5	2.2005	1.1013	2.9210	3.1265		1.7949	1.7949
H6	2.1854	1.1058	3.5311	2.5411	1.7949		1.7784
H7	2.1854	1.1058	3.5311	2.5411	1.7949	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.640	C1	C2	H6	110.184
C1	C2	H7	110.184	C2	C1	S3	126.470
C2	C1	H4	111.281	S3	C1	H4	122.249
H5	C2	H6	108.827	H5	C2	H7	108.827
H6	C2	H7	107.052

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: TPSSh/STO-3G

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	-0.166
2	C	-0.212
3	S	0.089
4	H	0.060
5	H	0.075
6	H	0.077
7	H	0.077

	x	y	z	Total
	-0.710	0.742	0.000	1.027
CHELPG
AIM
ESP

	x	y	z
x	3.005	-1.360	0.000
y	-1.360	3.305	0.000
z	0.000	0.000	1.489

<r²>	73.898
(<r²>)^1/2	8.596

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)