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	hartrees
Energy at 0K	-475.287994
Energy at 298.15K	-475.291742
HF Energy	-475.287994
Nuclear repulsion energy	92.966585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3048	3.20
2	A'	3007	2950	19.38
3	A'	2963	2908	0.13
4	A'	1428	1401	13.64
5	A'	1337	1312	102.64
6	A'	1317	1293	14.01
7	A'	1168	1146	25.15
8	A'	1050	1031	11.80
9	A'	830	815	1.80
10	A'	388	381	2.16
11	A"	3028	2971	0.78
12	A"	1404	1378	14.78
13	A"	993	975	1.57
14	A"	742	728	18.32
15	A"	170	167	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	-1.469	0.721	0.000
S3	0.866	-0.749	0.000
H4	0.532	1.593	0.000
H5	-1.945	-0.270	0.000
H6	-1.811	1.299	0.880
H7	-1.811	1.299	-0.880

	C1	C2	S3	H4	H5	H6	H7
C1		1.4726	1.6224	1.1063	2.1404	2.1242	2.1242
C2	1.4726		2.7594	2.1829	1.0999	1.1070	1.1070
S3	1.6224	2.7594		2.3659	2.8512	3.4837	3.4837
H4	1.1063	2.1829	2.3659		3.0996	2.5200	2.5200
H5	2.1404	1.0999	2.8512	3.0996		1.8046	1.8046
H6	2.1242	1.1070	3.4837	2.5200	1.8046		1.7601
H7	2.1242	1.1070	3.4837	2.5200	1.8046	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.803	C1	C2	H6	110.053
C1	C2	H7	110.053	C2	C1	S3	126.075
C2	C1	H4	114.910	S3	C1	H4	119.015
H5	C2	H6	109.713	H5	C2	H7	109.713
H6	C2	H7	105.303

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: LSDA/6-31G**

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	-0.173
2	C	-0.452
3	S	-0.080
4	H	0.167
5	H	0.180
6	H	0.178
7	H	0.178

	x	y	z	Total
	-1.817	2.011	0.000	2.710
CHELPG
AIM
ESP

	x	y	z
x	6.511	-2.010	0.000
y	-2.010	6.708	0.000
z	0.000	0.000	3.527

<r²>	73.479
(<r²>)^1/2	8.572

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)