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	hartrees
Energy at 0K	-471.218605
Energy at 298.15K	-471.222317
HF Energy	-471.218605
Nuclear repulsion energy	92.327755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3119	1.35
2	A'	3345	2954	13.93
3	A'	3331	2942	0.11
4	A'	1682	1486	3.04
5	A'	1562	1379	18.93
6	A'	1552	1371	23.53
7	A'	1298	1147	12.56
8	A'	1172	1035	6.93
9	A'	915	808	1.93
10	A'	407	359	1.04
11	A"	3484	3077	0.01
12	A"	1675	1479	5.52
13	A"	1127	995	0.18
14	A"	787	695	9.83
15	A"	170	150	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	-1.529	0.668	0.000
S3	0.905	-0.713	0.000
H4	0.442	1.630	0.000
H5	-1.970	-0.337	0.000
H6	-1.891	1.214	0.886
H7	-1.891	1.214	-0.886

	C1	C2	S3	H4	H5	H6	H7
C1		1.5304	1.6065	1.1084	2.1871	2.1731	2.1731
C2	1.5304		2.7995	2.1939	1.0973	1.1016	1.1016
S3	1.6065	2.7995		2.3886	2.8997	3.5104	3.5104
H4	1.1084	2.1939	2.3886		3.1124	2.5306	2.5306
H5	2.1871	1.0973	2.8997	3.1124		1.7880	1.7880
H6	2.1731	1.1016	3.5104	2.5306	1.7880		1.7712
H7	2.1731	1.1016	3.5104	2.5306	1.7880	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.615	C1	C2	H6	110.246
C1	C2	H7	110.246	C2	C1	S3	126.347
C2	C1	H4	111.484	S3	C1	H4	122.169
H5	C2	H6	108.799	H5	C2	H7	108.799
H6	C2	H7	107.006

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/STO-3G

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	-0.175
2	C	-0.244
3	S	0.087
4	H	0.070
5	H	0.086
6	H	0.088
7	H	0.088

	x	y	z	Total
	-0.762	0.808	0.000	1.111
CHELPG
AIM
ESP

	x	y	z
x	2.930	-1.356	0.000
y	-1.356	3.269	0.000
z	0.000	0.000	1.464

<r²>	73.098
(<r²>)^1/2	8.550

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)