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	hartrees
Energy at 0K	-476.774931
Energy at 298.15K	-476.778726
HF Energy	-476.774931
Nuclear repulsion energy	92.883673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3034	6.35
2	A'	3117	2966	21.20
3	A'	3049	2902	3.11
4	A'	1489	1417	7.69
5	A'	1399	1331	76.09
6	A'	1387	1321	20.41
7	A'	1186	1129	45.15
8	A'	1091	1039	8.84
9	A'	846	805	0.70
10	A'	398	379	1.62
11	A"	3112	2962	4.32
12	A"	1475	1404	13.43
13	A"	1046	996	4.88
14	A"	773	736	16.82
15	A"	162	154	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	-1.485	0.719	0.000
S3	0.873	-0.745	0.000
H4	0.523	1.580	0.000
H5	-1.958	-0.263	0.000
H6	-1.817	1.288	0.877
H7	-1.817	1.288	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4880	1.6200	1.0942	2.1475	2.1250	2.1250
C2	1.4880		2.7756	2.1851	1.0898	1.0969	1.0969
S3	1.6200	2.7756		2.3514	2.8721	3.4839	3.4839
H4	1.0942	2.1851	2.3514		3.0909	2.5159	2.5159
H5	2.1475	1.0898	2.8721	3.0909		1.7872	1.7872
H6	2.1250	1.0969	3.4839	2.5159	1.7872		1.7541
H7	2.1250	1.0969	3.4839	2.5159	1.7872	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.898	C1	C2	H6	109.665
C1	C2	H7	109.665	C2	C1	S3	126.461
C2	C1	H4	114.744	S3	C1	H4	118.794
H5	C2	H6	109.633	H5	C2	H7	109.633
H6	C2	H7	106.185

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/6-31+G**

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	-0.014
2	C	-0.570
3	S	-0.198
4	H	0.194
5	H	0.202
6	H	0.193
7	H	0.193

	x	y	z	Total
	-1.794	2.013	0.000	2.697
CHELPG
AIM
ESP

	x	y	z
x	7.202	-1.906	0.000
y	-1.906	7.493	0.000
z	0.000	0.000	4.306

<r²>	74.115
(<r²>)^1/2	8.609

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)