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	hartrees
Energy at 0K	-471.196584
Energy at 298.15K	-471.200296
HF Energy	-471.196584
Nuclear repulsion energy	92.363472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3119	1.31
2	A'	3350	2955	13.49
3	A'	3335	2942	0.14
4	A'	1683	1485	3.06
5	A'	1564	1380	20.80
6	A'	1554	1370	21.76
7	A'	1300	1147	12.51
8	A'	1174	1035	6.99
9	A'	917	809	1.92
10	A'	407	359	1.05
11	A"	3488	3077	0.00
12	A"	1676	1478	5.62
13	A"	1128	995	0.18
14	A"	789	696	9.93
15	A"	169	149	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	0.000
C2	-1.529	0.668	0.000
S3	0.905	-0.713	0.000
H4	0.442	1.629	0.000
H5	-1.969	-0.337	0.000
H6	-1.891	1.214	0.885
H7	-1.891	1.214	-0.885

	C1	C2	S3	H4	H5	H6	H7
C1		1.5299	1.6058	1.1081	2.1865	2.1723	2.1723
C2	1.5299		2.7983	2.1934	1.0971	1.1013	1.1013
S3	1.6058	2.7983		2.3877	2.8985	3.5089	3.5089
H4	1.1081	2.1934	2.3877		3.1117	2.5299	2.5299
H5	2.1865	1.0971	2.8985	3.1117		1.7875	1.7875
H6	2.1723	1.1013	3.5089	2.5299	1.7875		1.7708
H7	2.1723	1.1013	3.5089	2.5299	1.7875	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.618	C1	C2	H6	110.238
C1	C2	H7	110.238	C2	C1	S3	126.339
C2	C1	H4	111.498	S3	C1	H4	122.163
H5	C2	H6	108.800	H5	C2	H7	108.800
H6	C2	H7	107.019

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBE1PBE/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	-0.176
2	C	-0.246
3	S	0.087
4	H	0.071
5	H	0.087
6	H	0.089
7	H	0.089

	x	y	z	Total
	-0.764	0.811	0.000	1.115
CHELPG
AIM
ESP

	x	y	z
x	2.920	-1.352	0.000
y	-1.352	3.261	0.000
z	0.000	0.000	1.461

<r²>	73.046
(<r²>)^1/2	8.547

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)