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	hartrees
Energy at 0K	-23.222096
Energy at 298.15K	-23.225982
HF Energy	-23.222096
Nuclear repulsion energy	35.528987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	2993	22.80
2	A'	3282	2965	18.77
3	A'	3179	2872	16.74
4	A'	1613	1458	4.64
5	A'	1536	1388	22.16
6	A'	1499	1355	56.78
7	A'	1233	1114	51.72
8	A'	1167	1054	15.42
9	A'	880	795	1.66
10	A'	413	373	2.75
11	A"	3237	2924	25.64
12	A"	1605	1450	9.71
13	A"	1147	1036	7.15
14	A"	832	752	10.66
15	A"	166	150	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.482	0.000
C2	-1.172	-0.465	0.000
S3	1.565	0.074	0.000
H4	-0.268	1.532	0.000
H5	-0.850	-1.498	0.000
H6	-1.790	-0.273	0.876
H7	-1.790	-0.273	-0.876

	C1	C2	S3	H4	H5	H6	H7
C1		1.5069	1.6168	1.0839	2.1545	2.1307	2.1307
C2	1.5069		2.7897	2.1921	1.0818	1.0888	1.0888
S3	1.6168	2.7897		2.3419	2.8817	3.4843	3.4843
H4	1.0839	2.1921	2.3419		3.0852	2.5176	2.5176
H5	2.1545	1.0818	2.8817	3.0852		1.7751	1.7751
H6	2.1307	1.0888	3.4843	2.5176	1.7751		1.7517
H7	2.1307	1.0888	3.4843	2.5176	1.7751	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.609	C1	C2	H6	109.279
C1	C2	H7	109.279	C2	C1	S3	126.482
C2	C1	H4	114.588	S3	C1	H4	118.931
H5	C2	H6	109.725	H5	C2	H7	109.725
H6	C2	H7	107.116

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/CEP-121G*

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	-0.042
2	C	-0.477
3	S	-0.248
4	H	0.204
5	H	0.201
6	H	0.182
7	H	0.182

	x	y	z	Total
	-2.911	0.362	0.000	2.933
CHELPG
AIM
ESP

	x	y	z
x	8.836	-0.542	0.000
y	-0.542	4.745	0.000
z	0.000	0.000	3.836

<r²>	51.914
(<r²>)^1/2	7.205

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)