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	hartrees
Energy at 0K	-476.853600
Energy at 298.15K	-476.857413
HF Energy	-476.853600
Nuclear repulsion energy	92.910020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3026	9.04
2	A'	3065	2963	23.67
3	A'	3006	2905	3.96
4	A'	1479	1430	5.57
5	A'	1390	1344	6.76
6	A'	1380	1334	71.71
7	A'	1161	1123	46.56
8	A'	1086	1050	7.26
9	A'	833	805	1.07
10	A'	395	382	2.18
11	A"	3047	2945	7.24
12	A"	1470	1421	8.82
13	A"	1048	1013	3.51
14	A"	770	745	12.87
15	A"	174	168	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	-1.486	0.717	0.000
S3	0.874	-0.744	0.000
H4	0.519	1.579	0.000
H5	-1.957	-0.262	0.000
H6	-1.820	1.285	0.874
H7	-1.820	1.285	-0.874

	C1	C2	S3	H4	H5	H6	H7
C1		1.4889	1.6198	1.0907	2.1463	2.1258	2.1258
C2	1.4889		2.7759	2.1818	1.0870	1.0950	1.0950
S3	1.6198	2.7759		2.3501	2.8719	3.4844	3.4844
H4	1.0907	2.1818	2.3501		3.0853	2.5137	2.5137
H5	2.1463	1.0870	2.8719	3.0853		1.7830	1.7830
H6	2.1258	1.0950	3.4844	2.5137	1.7830		1.7488
H7	2.1258	1.0950	3.4844	2.5137	1.7830	1.7488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.920	C1	C2	H6	109.775
C1	C2	H7	109.775	C2	C1	S3	126.438
C2	C1	H4	114.637	S3	C1	H4	118.925
H5	C2	H6	109.606	H5	C2	H7	109.606
H6	C2	H7	105.982

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYP/cc-pVTZ

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	-0.107
2	C	-0.235
3	S	-0.132
4	H	0.143
5	H	0.114
6	H	0.108
7	H	0.108

	x	y	z	Total
	-1.647	1.865	0.000	2.489
CHELPG
AIM
ESP	-1.631	1.959	0.000	2.549

	x	y	z
x	7.279	-1.948	0.000
y	-1.948	7.317	0.000
z	0.000	0.000	4.318

<r²>	74.108
(<r²>)^1/2	8.609

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)