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	hartrees
Energy at 0K	-476.575078
Energy at 298.15K	-476.578881
HF Energy	-476.575078
Nuclear repulsion energy	93.035932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3037	7.61
2	A'	3094	2968	22.71
3	A'	3033	2910	2.21
4	A'	1479	1419	7.39
5	A'	1388	1331	90.04
6	A'	1376	1320	10.22
7	A'	1187	1139	46.16
8	A'	1088	1044	9.32
9	A'	845	811	0.91
10	A'	398	382	1.43
11	A"	3091	2966	5.36
12	A"	1463	1403	14.15
13	A"	1039	997	4.49
14	A"	771	740	19.00
15	A"	165	158	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	-1.482	0.716	0.000
S3	0.872	-0.743	0.000
H4	0.526	1.578	0.000
H5	-1.953	-0.267	0.000
H6	-1.814	1.286	0.877
H7	-1.814	1.286	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4853	1.6168	1.0942	2.1442	2.1225	2.1225
C2	1.4853		2.7695	2.1848	1.0898	1.0971	1.0971
S3	1.6168	2.7695		2.3471	2.8647	3.4784	3.4784
H4	1.0942	2.1848	2.3471		3.0898	2.5156	2.5156
H5	2.1442	1.0898	2.8647	3.0898		1.7884	1.7884
H6	2.1225	1.0971	3.4784	2.5156	1.7884		1.7538
H7	2.1225	1.0971	3.4784	2.5156	1.7884	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.831	C1	C2	H6	109.639
C1	C2	H7	109.639	C2	C1	S3	126.402
C2	C1	H4	114.931	S3	C1	H4	118.667
H5	C2	H6	109.722	H5	C2	H7	109.722
H6	C2	H7	106.124

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBE1PBE/6-311G**

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	-0.289
2	C	-0.312
3	S	-0.031
4	H	0.166
5	H	0.162
6	H	0.152
7	H	0.152

	x	y	z	Total
	-1.801	1.971	0.000	2.669
CHELPG
AIM
ESP

	x	y	z
x	6.710	-2.180	0.000
y	-2.180	6.935	0.000
z	0.000	0.000	3.563

<r²>	73.964
(<r²>)^1/2	8.600

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)