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	hartrees
Energy at 0K	-476.558281
Energy at 298.15K	-476.562078
HF Energy	-476.558281
Nuclear repulsion energy	92.894856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3043	6.31
2	A'	3113	2971	20.50
3	A'	3046	2907	2.38
4	A'	1490	1422	6.55
5	A'	1399	1335	73.72
6	A'	1387	1323	19.57
7	A'	1187	1133	39.37
8	A'	1091	1041	9.51
9	A'	847	808	0.90
10	A'	399	380	2.07
11	A"	3110	2967	4.94
12	A"	1476	1409	11.96
13	A"	1046	998	2.44
14	A"	772	736	15.93
15	A"	166	158	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	-1.484	0.716	0.000
S3	0.873	-0.744	0.000
H4	0.521	1.584	0.000
H5	-1.953	-0.268	0.000
H6	-1.819	1.285	0.877
H7	-1.819	1.285	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4873	1.6200	1.0953	2.1460	2.1262	2.1262
C2	1.4873		2.7732	2.1851	1.0907	1.0978	1.0978
S3	1.6200	2.7732		2.3542	2.8665	3.4838	3.4838
H4	1.0953	2.1851	2.3542		3.0910	2.5172	2.5172
H5	2.1460	1.0907	2.8665	3.0910		1.7890	1.7890
H6	2.1262	1.0978	3.4838	2.5172	1.7890		1.7544
H7	2.1262	1.0978	3.4838	2.5172	1.7890	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.782	C1	C2	H6	109.747
C1	C2	H7	109.747	C2	C1	S3	126.319
C2	C1	H4	114.725	S3	C1	H4	118.956
H5	C2	H6	109.665	H5	C2	H7	109.665
H6	C2	H7	106.072

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/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	-0.179
2	C	-0.415
3	S	-0.075
4	H	0.168
5	H	0.172
6	H	0.165
7	H	0.165

	x	y	z	Total
	-1.792	2.022	0.000	2.702
CHELPG
AIM
ESP

	x	y	z
x	6.269	-1.990	0.000
y	-1.990	6.589	0.000
z	0.000	0.000	3.480

<r²>	73.794
(<r²>)^1/2	8.590

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)