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	hartrees
Energy at 0K	-475.488724
Energy at 298.15K	-475.492639
HF Energy	-475.488724
Nuclear repulsion energy	92.125749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3012	16.16
2	A'	3309	2988	2.38
3	A'	3176	2868	7.04
4	A'	1633	1475	6.62
5	A'	1573	1420	13.43
6	A'	1526	1378	56.62
7	A'	1247	1126	32.71
8	A'	1194	1078	46.87
9	A'	879	794	4.45
10	A'	427	385	3.18
11	A"	3231	2917	11.38
12	A"	1627	1469	16.94
13	A"	1175	1061	3.52
14	A"	862	779	21.22
15	A"	165	149	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.635	0.000
C2	-1.484	0.754	0.000
S3	0.872	-0.770	0.000
H4	0.537	1.569	0.000
H5	-1.964	-0.212	0.000
H6	-1.809	1.315	0.872
H7	-1.809	1.315	-0.872

	C1	C2	S3	H4	H5	H6	H7
C1		1.4885	1.6540	1.0767	2.1393	2.1205	2.1205
C2	1.4885		2.8058	2.1787	1.0792	1.0869	1.0869
S3	1.6540	2.8058		2.3626	2.8904	3.5068	3.5068
H4	1.0767	2.1787	2.3626		3.0704	2.5161	2.5161
H5	2.1393	1.0792	2.8904	3.0704		1.7655	1.7655
H6	2.1205	1.0869	3.5068	2.5161	1.7655		1.7445
H7	2.1205	1.0869	3.5068	2.5161	1.7655	1.7445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.854	C1	C2	H6	109.865
C1	C2	H7	109.865	C2	C1	S3	126.388
C2	C1	H4	115.340	S3	C1	H4	118.271
H5	C2	H6	109.189	H5	C2	H7	109.189
H6	C2	H7	106.742

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HF/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	-0.348
2	C	-0.495
3	S	0.027
4	H	0.220
5	H	0.207
6	H	0.195
7	H	0.195

	x	y	z	Total
	-2.129	2.657	0.000	3.405
CHELPG	-2.052	2.710	0.000	3.399
AIM
ESP

	x	y	z
x	5.652	-2.309	0.000
y	-2.309	6.772	0.000
z	0.000	0.000	3.134

<r²>	75.506
(<r²>)^1/2	8.689

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)