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	hartrees
Energy at 0K	-476.706888
Energy at 298.15K	-476.710677
HF Energy	-476.706888
Nuclear repulsion energy	92.700529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3039	7.77
2	A'	3102	2968	23.70
3	A'	3037	2906	3.23
4	A'	1503	1438	4.60
5	A'	1411	1350	46.21
6	A'	1399	1339	45.02
7	A'	1183	1132	41.90
8	A'	1095	1048	9.28
9	A'	844	808	0.72
10	A'	397	380	1.92
11	A"	3094	2960	6.37
12	A"	1491	1426	12.06
13	A"	1051	1006	2.13
14	A"	772	738	16.86
15	A"	165	157	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	-1.487	0.720	0.000
S3	0.876	-0.746	0.000
H4	0.521	1.585	0.000
H5	-1.962	-0.264	0.000
H6	-1.822	1.290	0.879
H7	-1.822	1.290	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4906	1.6231	1.0962	2.1518	2.1308	2.1308
C2	1.4906		2.7807	2.1864	1.0919	1.0995	1.0995
S3	1.6231	2.7807		2.3582	2.8781	3.4921	3.4921
H4	1.0962	2.1864	2.3582		3.0952	2.5195	2.5195
H5	2.1518	1.0919	2.8781	3.0952		1.7901	1.7901
H6	2.1308	1.0995	3.4921	2.5195	1.7901		1.7571
H7	2.1308	1.0995	3.4921	2.5195	1.7901	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.939	C1	C2	H6	109.783
C1	C2	H7	109.783	C2	C1	S3	126.464
C2	C1	H4	114.538	S3	C1	H4	118.998
H5	C2	H6	109.545	H5	C2	H7	109.545
H6	C2	H7	106.076

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3PW91/6-31G*

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	-0.209
2	C	-0.537
3	S	-0.074
4	H	0.205
5	H	0.212
6	H	0.202
7	H	0.202

	x	y	z	Total
	-1.784	2.017	0.000	2.692
CHELPG
AIM
ESP	-1.753	2.102	0.000	2.737

	x	y	z
x	6.236	-1.996	0.000
y	-1.996	6.563	0.000
z	0.000	0.000	3.445

<r²>	74.044
(<r²>)^1/2	8.605

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)