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	hartrees
Energy at 0K	-475.237405
Energy at 298.15K	-475.241181
Nuclear repulsion energy	91.754756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3048	6.19
2	A'	3049	2987	15.77
3	A'	2958	2898	0.24
4	A'	1455	1425	8.55
5	A'	1374	1346	47.55
6	A'	1356	1328	72.78
7	A'	1188	1163	34.24
8	A'	1069	1047	21.67
9	A'	825	808	0.24
10	A'	397	388	2.16
11	A"	3023	2962	1.62
12	A"	1441	1411	21.90
13	A"	1025	1004	1.26
14	A"	766	751	29.15
15	A"	166	163	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.645	0.000
C2	-1.467	0.762	0.000
S3	0.863	-0.781	0.000
H4	0.559	1.597	0.000
H5	-1.955	-0.224	0.000
H6	-1.807	1.341	0.883
H7	-1.807	1.341	-0.883

	C1	C2	S3	H4	H5	H6	H7
C1		1.4712	1.6673	1.1039	2.1400	2.1284	2.1284
C2	1.4712		2.7946	2.1911	1.1010	1.1093	1.1093
S3	1.6673	2.7946		2.3975	2.8731	3.5236	3.5236
H4	1.1039	2.1911	2.3975		3.1049	2.5388	2.5388
H5	2.1400	1.1010	2.8731	3.1049		1.8033	1.8033
H6	2.1284	1.1093	3.5236	2.5388	1.8033		1.7655
H7	2.1284	1.1093	3.5236	2.5388	1.8033	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.799	C1	C2	H6	110.346
C1	C2	H7	110.346	C2	C1	S3	125.739
C2	C1	H4	115.884	S3	C1	H4	118.377
H5	C2	H6	109.349	H5	C2	H7	109.349
H6	C2	H7	105.450

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	-0.356
2	C	-0.525
3	S	0.047
4	H	0.205
5	H	0.210
6	H	0.209
7	H	0.209

	x	y	z	Total
	-1.974	2.293	0.000	3.025
CHELPG
AIM
ESP

	x	y	z
x	6.193	-2.184	0.000
y	-2.184	6.739	0.000
z	0.000	0.000	3.285

<r²>	0.000
(<r²>)^1/2	0.000

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)