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	hartrees
Energy at 0K	-476.727749
Energy at 298.15K	-476.731478
HF Energy	-476.727749
Nuclear repulsion energy	91.745752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3057	10.68
2	A'	2994	2970	29.94
3	A'	2943	2920	4.28
4	A'	1452	1440	2.69
5	A'	1357	1347	8.47
6	A'	1346	1335	70.30
7	A'	1121	1112	44.52
8	A'	1055	1046	8.38
9	A'	802	796	0.80
10	A'	384	381	1.94
11	A"	2986	2963	9.33
12	A"	1445	1434	8.76
13	A"	1013	1005	1.74
14	A"	744	738	13.42
15	A"	163	161	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.627	0.000
C2	-1.499	0.736	0.000
S3	0.882	-0.760	0.000
H4	0.527	1.597	0.000
H5	-1.985	-0.248	0.000
H6	-1.833	1.314	0.882
H7	-1.833	1.314	-0.882

	C1	C2	S3	H4	H5	H6	H7
C1		1.5031	1.6440	1.1031	2.1697	2.1470	2.1470
C2	1.5031		2.8125	2.2009	1.0976	1.1063	1.1063
S3	1.6440	2.8125		2.3831	2.9132	3.5289	3.5289
H4	1.1031	2.2009	2.3831		3.1164	2.5346	2.5346
H5	2.1697	1.0976	2.9132	3.1164		1.8006	1.8006
H6	2.1470	1.1063	3.5289	2.5346	1.8006		1.7643
H7	2.1470	1.1063	3.5289	2.5346	1.8006	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.144	C1	C2	H6	109.794
C1	C2	H7	109.794	C2	C1	S3	126.619
C2	C1	H4	114.360	S3	C1	H4	119.021
H5	C2	H6	109.575	H5	C2	H7	109.575
H6	C2	H7	105.760

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: BLYP/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	-0.115
2	C	-0.302
3	S	-0.091
4	H	0.123
5	H	0.133
6	H	0.126
7	H	0.126

	x	y	z	Total
	-1.749	1.965	0.000	2.631
CHELPG
AIM
ESP

	x	y	z
x	6.509	-2.054	0.000
y	-2.054	6.724	0.000
z	0.000	0.000	3.523

<r²>	75.418
(<r²>)^1/2	8.684

All results from a given calculation for CH3CHS (Thioacetaldehyde)

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

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)