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	hartrees
Energy at 0K	-475.610074
Energy at 298.15K	-475.614015
HF Energy	-475.610074
Nuclear repulsion energy	93.615034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	2975	13.22
2	A'	3243	2946	13.71
3	A'	3150	2862	9.13
4	A'	1600	1454	7.14
5	A'	1523	1383	18.87
6	A'	1498	1361	63.32
7	A'	1242	1128	57.50
8	A'	1171	1064	12.76
9	A'	889	807	0.54
10	A'	421	382	3.14
11	A"	3196	2904	12.96
12	A"	1594	1448	8.40
13	A"	1156	1051	6.74
14	A"	844	767	11.82
15	A"	186	169	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
C2	-1.491	0.696	0.000
S3	0.877	-0.726	0.000
H4	0.505	1.565	0.000
H5	-1.946	-0.282	0.000
H6	-1.820	1.252	0.873
H7	-1.820	1.252	-0.873

	C1	C2	S3	H4	H5	H6	H7
C1		1.4933	1.5981	1.0804	2.1410	2.1180	2.1180
C2	1.4933		2.7617	2.1766	1.0787	1.0860	1.0860
S3	1.5981	2.7617		2.3216	2.8578	3.4565	3.4565
H4	1.0804	2.1766	2.3216		3.0691	2.5023	2.5023
H5	2.1410	1.0787	2.8578	3.0691		1.7697	1.7697
H6	2.1180	1.0860	3.4565	2.5023	1.7697		1.7450
H7	2.1180	1.0860	3.4565	2.5023	1.7697	1.7450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.686	C1	C2	H6	109.384
C1	C2	H7	109.384	C2	C1	S3	126.564
C2	C1	H4	114.540	S3	C1	H4	118.896
H5	C2	H6	109.675	H5	C2	H7	109.675
H6	C2	H7	106.918

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.168
2	C	-0.183
3	S	-0.222
4	H	0.143
5	H	0.148
6	H	0.141
7	H	0.141

	x	y	z	Total
	-1.855	2.134	0.000	2.828
CHELPG
AIM
ESP

	x	y	z
x	7.530	-1.652	0.000
y	-1.652	7.546	0.000
z	0.000	0.000	5.143

<r²>	73.520
(<r²>)^1/2	8.574

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)