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	hartrees
Energy at 0K	-476.741551
Energy at 298.15K	-476.745282
HF Energy	-476.741551
Nuclear repulsion energy	92.253671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3111	11.71
2	A'	3020	3020	33.48
3	A'	2969	2969	5.76
4	A'	1461	1461	3.34
5	A'	1364	1364	33.48
6	A'	1359	1359	50.88
7	A'	1141	1141	44.70
8	A'	1066	1066	7.67
9	A'	816	816	1.05
10	A'	390	390	1.94
11	A"	3026	3026	9.78
12	A"	1452	1452	9.50
13	A"	1018	1018	2.01
14	A"	747	747	14.51
15	A"	152	152	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.625	0.000
C2	-1.494	0.724	0.000
S3	0.879	-0.751	0.000
H4	0.521	1.594	0.000
H5	-1.968	-0.263	0.000
H6	-1.829	1.297	0.880
H7	-1.829	1.297	-0.880

	C1	C2	S3	H4	H5	H6	H7
C1		1.4972	1.6330	1.1004	2.1587	2.1380	2.1380
C2	1.4972		2.7942	2.1950	1.0946	1.1024	1.1024
S3	1.6330	2.7942		2.3725	2.8884	3.5074	3.5074
H4	1.1004	2.1950	2.3725		3.1053	2.5271	2.5271
H5	2.1587	1.0946	2.8884	3.1053		1.7963	1.7963
H6	2.1380	1.1024	3.5074	2.5271	1.7963		1.7608
H7	2.1380	1.1024	3.5074	2.5271	1.7963	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.861	C1	C2	H6	109.720
C1	C2	H7	109.720	C2	C1	S3	126.357
C2	C1	H4	114.483	S3	C1	H4	119.161
H5	C2	H6	109.689	H5	C2	H7	109.689
H6	C2	H7	105.992

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B97D3/6-31G**

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	-0.147
2	C	-0.353
3	S	-0.087
4	H	0.145
5	H	0.152
6	H	0.145
7	H	0.145

	x	y	z	Total
	-1.779	1.976	0.000	2.659
CHELPG
AIM
ESP

	x	y	z
x	6.466	-2.029	0.000
y	-2.029	6.680	0.000
z	0.000	0.000	3.519

<r²>	74.566
(<r²>)^1/2	8.635

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)