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	hartrees
Energy at 0K	-471.114215
Energy at 298.15K	-471.117899
HF Energy	-471.057582
Nuclear repulsion energy	91.710815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3523	1.46
2	A'	3340	3340	15.42
3	A'	3330	3330	0.23
4	A'	1700	1700	2.35
5	A'	1576	1576	1.00
6	A'	1542	1542	34.26
7	A'	1269	1269	9.36
8	A'	1171	1171	5.86
9	A'	898	898	1.26
10	A'	402	402	0.82
11	A"	3488	3488	0.62
12	A"	1695	1695	3.54
13	A"	1133	1133	0.03
14	A"	774	774	7.66
15	A"	162	162	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	-1.543	0.670	0.000
S3	0.913	-0.716	0.000
H4	0.443	1.638	0.000
H5	-1.978	-0.341	0.000
H6	-1.909	1.212	0.888
H7	-1.909	1.212	-0.888

	C1	C2	S3	H4	H5	H6	H7
C1		1.5443	1.6190	1.1100	2.1990	2.1867	2.1867
C2	1.5443		2.8209	2.2101	1.0998	1.1030	1.1030
S3	1.6190	2.8209		2.4010	2.9156	3.5314	3.5314
H4	1.1100	2.2101	2.4010		3.1268	2.5497	2.5497
H5	2.1990	1.0998	2.9156	3.1268		1.7902	1.7902
H6	2.1867	1.1030	3.5314	2.5497	1.7902		1.7766
H7	2.1867	1.1030	3.5314	2.5497	1.7902	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.439	C1	C2	H6	110.273
C1	C2	H7	110.273	C2	C1	S3	126.170
C2	C1	H4	111.701	S3	C1	H4	122.128
H5	C2	H6	108.724	H5	C2	H7	108.724
H6	C2	H7	107.295

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/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	-0.162
2	C	-0.213
3	S	0.096
4	H	0.057
5	H	0.073
6	H	0.074
7	H	0.074

	x	y	z	Total
	-0.629	0.692	0.000	0.935
CHELPG
AIM
ESP

	x	y	z
x	2.874	-1.303	0.000
y	-1.303	3.239	0.000
z	0.000	0.000	1.479

<r²>	74.008
(<r²>)^1/2	8.603

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)