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	hartrees
Energy at 0K	-23.801707
Energy at 298.15K	-23.805453
HF Energy	-23.801707
Nuclear repulsion energy	34.966456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3165	15.05
2	A'	3106	3106	20.70
3	A'	3015	3015	6.75
4	A'	1511	1511	9.79
5	A'	1434	1434	34.91
6	A'	1395	1395	43.79
7	A'	1176	1176	39.97
8	A'	1097	1097	20.46
9	A'	824	824	0.08
10	A'	390	390	1.53
11	A"	3108	3108	11.12
12	A"	1499	1499	19.43
13	A"	1056	1056	4.21
14	A"	775	775	24.58
15	A"	128	128	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.648	0.000
C2	-1.501	0.764	0.000
S3	0.881	-0.782	0.000
H4	0.546	1.596	0.000
H5	-1.982	-0.217	0.000
H6	-1.829	1.333	0.882
H7	-1.829	1.333	-0.882

	C1	C2	S3	H4	H5	H6	H7
C1		1.5057	1.6800	1.0939	2.1620	2.1428	2.1428
C2	1.5057		2.8405	2.2096	1.0922	1.0994	1.0994
S3	1.6800	2.8405		2.4017	2.9182	3.5490	3.5490
H4	1.0939	2.2096	2.4017		3.1102	2.5469	2.5469
H5	2.1620	1.0922	2.9182	3.1102		1.7894	1.7894
H6	2.1428	1.0994	3.5490	2.5469	1.7894		1.7648
H7	2.1428	1.0994	3.5490	2.5469	1.7894	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.659	C1	C2	H6	109.688
C1	C2	H7	109.688	C2	C1	S3	126.073
C2	C1	H4	115.503	S3	C1	H4	118.424
H5	C2	H6	109.462	H5	C2	H7	109.462
H6	C2	H7	106.757

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/CEP-121G

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	-0.294
2	C	-0.477
3	S	-0.012
4	H	0.204
5	H	0.194
6	H	0.192
7	H	0.192

	x	y	z	Total
	-1.976	2.334	0.000	3.058
CHELPG
AIM
ESP

	x	y	z
x	6.389	-2.305	0.000
y	-2.305	7.380	0.000
z	0.000	0.000	3.592

<r²>	55.793
(<r²>)^1/2	7.469

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/CEP-121G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)