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	hartrees
Energy at 0K	-475.595250
Energy at 298.15K	-475.599173
HF Energy	-475.595250
Nuclear repulsion energy	93.347346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	2982	19.10
2	A'	3256	2958	13.63
3	A'	3157	2868	9.54
4	A'	1601	1455	6.15
5	A'	1523	1384	40.03
6	A'	1501	1364	47.88
7	A'	1244	1130	65.92
8	A'	1174	1066	14.65
9	A'	888	807	0.91
10	A'	423	384	2.04
11	A"	3208	2914	17.04
12	A"	1591	1446	11.44
13	A"	1146	1041	6.26
14	A"	841	764	14.12
15	A"	174	158	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.612	0.000
C2	-1.492	0.704	0.000
S3	0.877	-0.732	0.000
H4	0.511	1.566	0.000
H5	-1.954	-0.273	0.000
H6	-1.818	1.263	0.875
H7	-1.818	1.263	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4953	1.6045	1.0822	2.1453	2.1198	2.1198
C2	1.4953		2.7708	2.1806	1.0810	1.0879	1.0879
S3	1.6045	2.7708		2.3267	2.8684	3.4652	3.4652
H4	1.0822	2.1806	2.3267		3.0754	2.5055	2.5055
H5	2.1453	1.0810	2.8684	3.0754		1.7733	1.7733
H6	2.1198	1.0879	3.4652	2.5055	1.7733		1.7495
H7	2.1198	1.0879	3.4652	2.5055	1.7733	1.7495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.745	C1	C2	H6	109.277
C1	C2	H7	109.277	C2	C1	S3	126.688
C2	C1	H4	114.608	S3	C1	H4	118.703
H5	C2	H6	109.689	H5	C2	H7	109.689
H6	C2	H7	107.047

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/6-311G**

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	-0.231
2	C	-0.215
3	S	-0.075
4	H	0.146
5	H	0.136
6	H	0.119
7	H	0.119

	x	y	z	Total
	-1.948	2.214	0.000	2.949
CHELPG
AIM
ESP

	x	y	z
x	6.281	-2.221	0.000
y	-2.221	6.834	0.000
z	0.000	0.000	3.455

<r²>	74.028
(<r²>)^1/2	8.604

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)