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	hartrees
Energy at 0K	-470.259493
Energy at 298.15K	-470.263339
HF Energy	-470.259493
Nuclear repulsion energy	93.383540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3064	0.83
2	A'	3602	2941	15.12
3	A'	3550	2898	0.32
4	A'	1823	1488	1.21
5	A'	1725	1408	9.54
6	A'	1694	1383	37.11
7	A'	1406	1148	15.00
8	A'	1270	1037	6.94
9	A'	992	810	0.26
10	A'	438	358	1.88
11	A"	3715	3033	0.24
12	A"	1816	1482	3.01
13	A"	1239	1012	0.04
14	A"	864	706	5.84
15	A"	175	143	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.603	0.000
C2	-1.528	0.642	0.000
S3	0.904	-0.692	0.000
H4	0.427	1.609	0.000
H5	-1.950	-0.358	0.000
H6	-1.891	1.174	0.877
H7	-1.891	1.174	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.5280	1.5793	1.0931	2.1743	2.1613	2.1613
C2	1.5280		2.7734	2.1811	1.0855	1.0887	1.0887
S3	1.5793	2.7734		2.3499	2.8740	3.4735	3.4735
H4	1.0931	2.1811	2.3499		3.0859	2.5165	2.5165
H5	2.1743	1.0855	2.8740	3.0859		1.7668	1.7668
H6	2.1613	1.0887	3.4735	2.5165	1.7668		1.7545
H7	2.1613	1.0887	3.4735	2.5165	1.7668	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.474	C1	C2	H6	110.242
C1	C2	H7	110.242	C2	C1	S3	126.378
C2	C1	H4	111.562	S3	C1	H4	122.061
H5	C2	H6	108.701	H5	C2	H7	108.701
H6	C2	H7	107.370

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/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	-0.153
2	C	-0.193
3	S	0.089
4	H	0.053
5	H	0.068
6	H	0.068
7	H	0.068

	x	y	z	Total
	-0.772	0.886	0.000	1.175
CHELPG
AIM
ESP

	x	y	z
x	2.921	-1.476	0.000
y	-1.476	3.409	0.000
z	0.000	0.000	1.423

<r²>	72.132
(<r²>)^1/2	8.493

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)