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	hartrees
Energy at 0K	-476.496930
Energy at 298.15K	-476.500676
HF Energy	-476.496930
Nuclear repulsion energy	92.380027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3060	5.89
2	A'	2995	2964	23.24
3	A'	2953	2922	2.01
4	A'	1427	1412	4.78
5	A'	1327	1313	84.52
6	A'	1325	1311	9.25
7	A'	1145	1133	38.88
8	A'	1046	1035	7.24
9	A'	815	807	1.46
10	A'	381	377	2.15
11	A"	3009	2978	3.48
12	A"	1415	1400	8.45
13	A"	1001	990	1.77
14	A"	740	733	11.95
15	A"	174	172	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	-1.490	0.721	0.000
S3	0.878	-0.749	0.000
H4	0.523	1.595	0.000
H5	-1.968	-0.268	0.000
H6	-1.828	1.299	0.881
H7	-1.828	1.299	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.4933	1.6286	1.1041	2.1598	2.1387	2.1387
C2	1.4933		2.7871	2.1942	1.0984	1.1064	1.1064
S3	1.6286	2.7871		2.3714	2.8857	3.5058	3.5058
H4	1.1041	2.1942	2.3714		3.1101	2.5272	2.5272
H5	2.1598	1.0984	2.8857	3.1101		1.8032	1.8032
H6	2.1387	1.1064	3.5058	2.5272	1.8032		1.7619
H7	2.1387	1.1064	3.5058	2.5272	1.8032	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.995	C1	C2	H6	109.811
C1	C2	H7	109.811	C2	C1	S3	126.389
C2	C1	H4	114.462	S3	C1	H4	119.149
H5	C2	H6	109.743	H5	C2	H7	109.743
H6	C2	H7	105.536

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.035
2	C	-0.441
3	S	-0.219
4	H	0.141
5	H	0.163
6	H	0.160
7	H	0.160

	x	y	z	Total
	-1.751	1.938	0.000	2.612
CHELPG
AIM
ESP

	x	y	z
x	6.977	-1.867	0.000
y	-1.867	6.879	0.000
z	0.000	0.000	4.054

<r²>	74.387
(<r²>)^1/2	8.625

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)