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	hartrees
Energy at 0K	-471.417057
Energy at 298.15K	-471.420753
HF Energy	-471.417057
Nuclear repulsion energy	92.607966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3553	1.11
2	A'	3380	3380	11.08
3	A'	3359	3359	0.28
4	A'	1687	1687	2.35
5	A'	1576	1576	26.09
6	A'	1557	1557	15.41
7	A'	1310	1310	9.44
8	A'	1173	1173	6.80
9	A'	923	923	1.52
10	A'	405	405	1.10
11	A"	3510	3510	0.04
12	A"	1678	1678	4.54
13	A"	1132	1132	0.02
14	A"	769	769	8.90
15	A"	162	162	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.612	0.000
C2	-1.531	0.656	0.000
S3	0.907	-0.704	0.000
H4	0.434	1.628	0.000
H5	-1.959	-0.352	0.000
H6	-1.895	1.196	0.885
H7	-1.895	1.196	-0.885

	C1	C2	S3	H4	H5	H6	H7
C1		1.5321	1.5981	1.1048	2.1838	2.1719	2.1719
C2	1.5321		2.7918	2.1927	1.0952	1.0989	1.0989
S3	1.5981	2.7918		2.3794	2.8876	3.4995	3.4995
H4	1.1048	2.1927	2.3794		3.1064	2.5289	2.5289
H5	2.1838	1.0952	2.8876	3.1064		1.7848	1.7848
H6	2.1719	1.0989	3.4995	2.5289	1.7848		1.7696
H7	2.1719	1.0989	3.4995	2.5289	1.7848	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.355	C1	C2	H6	110.192
C1	C2	H7	110.192	C2	C1	S3	126.212
C2	C1	H4	111.487	S3	C1	H4	122.302
H5	C2	H6	108.868	H5	C2	H7	108.868
H6	C2	H7	107.260

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: M06-2X/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	-0.174
2	C	-0.224
3	S	0.099
4	H	0.062
5	H	0.078
6	H	0.079
7	H	0.079

	x	y	z	Total
	-0.684	0.743	0.000	1.010
CHELPG
AIM
ESP

	x	y	z
x	2.922	-1.371	0.000
y	-1.371	3.282	0.000
z	0.000	0.000	1.474

<r²>	72.815
(<r²>)^1/2	8.533

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)