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	hartrees
Energy at 0K	-476.735917
Energy at 298.15K	-476.739652
HF Energy	-476.735917
Nuclear repulsion energy	92.206943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3048	12.24
2	A'	3017	2958	35.80
3	A'	2967	2909	6.19
4	A'	1477	1448	3.12
5	A'	1381	1354	17.85
6	A'	1371	1344	67.31
7	A'	1145	1123	44.52
8	A'	1074	1053	8.25
9	A'	820	804	0.84
10	A'	392	384	1.84
11	A"	3019	2960	10.57
12	A"	1467	1439	9.94
13	A"	1027	1007	1.84
14	A"	751	736	15.30
15	A"	154	151	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.625	0.000
C2	-1.495	0.724	0.000
S3	0.880	-0.751	0.000
H4	0.520	1.596	0.000
H5	-1.970	-0.263	0.000
H6	-1.830	1.298	0.882
H7	-1.830	1.298	-0.882

	C1	C2	S3	H4	H5	H6	H7
C1		1.4978	1.6334	1.1015	2.1610	2.1400	2.1400
C2	1.4978		2.7955	2.1947	1.0959	1.1041	1.1041
S3	1.6334	2.7955		2.3749	2.8915	3.5100	3.5100
H4	1.1015	2.1947	2.3749		3.1073	2.5274	2.5274
H5	2.1610	1.0959	2.8915	3.1073		1.7981	1.7981
H6	2.1400	1.1041	3.5100	2.5274	1.7981		1.7635
H7	2.1400	1.1041	3.5100	2.5274	1.7981	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.922	C1	C2	H6	109.741
C1	C2	H7	109.741	C2	C1	S3	126.395
C2	C1	H4	114.341	S3	C1	H4	119.264
H5	C2	H6	109.634	H5	C2	H7	109.634
H6	C2	H7	105.994

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B97D3/6-31G*

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	-0.177
2	C	-0.478
3	S	-0.086
4	H	0.182
5	H	0.193
6	H	0.183
7	H	0.183

	x	y	z	Total
	-1.773	1.980	0.000	2.658
CHELPG
AIM
ESP

	x	y	z
x	6.411	-2.027	0.000
y	-2.027	6.638	0.000
z	0.000	0.000	3.478

<r²>	74.638
(<r²>)^1/2	8.639

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)