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	hartrees
Energy at 0K	-476.529601
Energy at 298.15K	-476.533409
HF Energy	-476.529601
Nuclear repulsion energy	92.864487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3043	6.32
2	A'	3121	2974	20.94
3	A'	3054	2911	2.45
4	A'	1507	1436	5.44
5	A'	1415	1349	61.87
6	A'	1402	1336	33.18
7	A'	1193	1137	39.60
8	A'	1100	1048	9.54
9	A'	852	812	0.75
10	A'	400	381	1.96
11	A"	3114	2968	4.97
12	A"	1493	1423	12.54
13	A"	1055	1005	2.25
14	A"	775	738	16.97
15	A"	166	158	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	-1.486	0.715	0.000
S3	0.874	-0.743	0.000
H4	0.519	1.585	0.000
H5	-1.954	-0.271	0.000
H6	-1.822	1.283	0.879
H7	-1.822	1.283	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4885	1.6197	1.0957	2.1479	2.1283	2.1283
C2	1.4885		2.7741	2.1855	1.0917	1.0989	1.0989
S3	1.6197	2.7741		2.3552	2.8679	3.4852	3.4852
H4	1.0957	2.1855	2.3552		3.0925	2.5186	2.5186
H5	2.1479	1.0917	2.8679	3.0925		1.7900	1.7900
H6	2.1283	1.0989	3.4852	2.5186	1.7900		1.7571
H7	2.1283	1.0989	3.4852	2.5186	1.7900	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.781	C1	C2	H6	109.770
C1	C2	H7	109.770	C2	C1	S3	126.325
C2	C1	H4	114.640	S3	C1	H4	119.036
H5	C2	H6	109.601	H5	C2	H7	109.601
H6	C2	H7	106.162

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBE1PBE/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	-0.218
2	C	-0.551
3	S	-0.071
4	H	0.210
5	H	0.216
6	H	0.207
7	H	0.207

	x	y	z	Total
	-1.785	2.021	0.000	2.696
CHELPG
AIM
ESP

	x	y	z
x	6.205	-1.985	0.000
y	-1.985	6.535	0.000
z	0.000	0.000	3.436

<r²>	73.841
(<r²>)^1/2	8.593

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)