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	hartrees
Energy at 0K	-476.744824
Energy at 298.15K	-476.748620
HF Energy	-476.744824
Nuclear repulsion energy	91.300931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3046	14.40
2	A'	3130	3011	14.52
3	A'	3020	2905	3.97
4	A'	1518	1460	6.47
5	A'	1443	1388	15.60
6	A'	1406	1352	58.35
7	A'	1168	1124	38.73
8	A'	1106	1064	21.72
9	A'	823	791	0.12
10	A'	400	384	2.05
11	A"	3071	2954	9.12
12	A"	1512	1455	15.41
13	A"	1072	1031	1.90
14	A"	785	756	23.32
15	A"	160	154	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.645	0.000
C2	-1.487	0.766	0.000
S3	0.874	-0.783	0.000
H4	0.549	1.589	0.000
H5	-1.976	-0.210	0.000
H6	-1.819	1.338	0.879
H7	-1.819	1.338	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4919	1.6739	1.0925	2.1526	2.1361	2.1361
C2	1.4919		2.8239	2.1958	1.0916	1.1004	1.1004
S3	1.6739	2.8239		2.3944	2.9069	3.5391	3.5391
H4	1.0925	2.1958	2.3944		3.0999	2.5381	2.5381
H5	2.1526	1.0916	2.9069	3.0999		1.7874	1.7874
H6	2.1361	1.1004	3.5391	2.5381	1.7874		1.7590
H7	2.1361	1.1004	3.5391	2.5381	1.7874	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.925	C1	C2	H6	110.059
C1	C2	H7	110.059	C2	C1	S3	126.158
C2	C1	H4	115.475	S3	C1	H4	118.367
H5	C2	H6	109.255	H5	C2	H7	109.255
H6	C2	H7	106.116

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYP/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	-0.316
2	C	-0.428
3	S	0.036
4	H	0.181
5	H	0.180
6	H	0.174
7	H	0.174

	x	y	z	Total
	-1.914	2.290	0.000	2.984
CHELPG
AIM
ESP

	x	y	z
x	5.963	-2.193	0.000
y	-2.193	6.662	0.000
z	0.000	0.000	3.218

<r²>	76.066
(<r²>)^1/2	8.722

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)