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	hartrees
Energy at 0K	-474.377104
Energy at 298.15K	-474.380916
HF Energy	-474.377104
Nuclear repulsion energy	91.885668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3045	7.29
2	A'	3154	3011	8.86
3	A'	3047	2908	0.40
4	A'	1538	1468	8.01
5	A'	1449	1383	22.01
6	A'	1409	1345	59.00
7	A'	1163	1111	38.38
8	A'	1114	1063	30.91
9	A'	833	795	0.27
10	A'	403	385	2.05
11	A"	3096	2956	3.06
12	A"	1531	1461	17.97
13	A"	1077	1028	1.38
14	A"	796	760	32.31
15	A"	159	152	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.647	0.000
C2	-1.485	0.737	0.000
S3	0.873	-0.766	0.000
H4	0.532	1.598	0.000
H5	-1.945	-0.252	0.000
H6	-1.823	1.303	0.880
H7	-1.823	1.303	-0.880

	C1	C2	S3	H4	H5	H6	H7
C1		1.4879	1.6604	1.0902	2.1421	2.1281	2.1281
C2	1.4879		2.7964	2.1932	1.0905	1.0993	1.0993
S3	1.6604	2.7964		2.3884	2.8641	3.5104	3.5104
H4	1.0902	2.1932	2.3884		3.0913	2.5314	2.5314
H5	2.1421	1.0905	2.8641	3.0913		1.7905	1.7905
H6	2.1281	1.0993	3.5104	2.5314	1.7905		1.7598
H7	2.1281	1.0993	3.5104	2.5314	1.7905	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.430	C1	C2	H6	109.768
C1	C2	H7	109.768	C2	C1	S3	125.211
C2	C1	H4	115.716	S3	C1	H4	119.073
H5	C2	H6	109.701	H5	C2	H7	109.701
H6	C2	H7	106.343

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/3-21G

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	-0.535
2	C	-0.670
3	S	0.167
4	H	0.269
5	H	0.259
6	H	0.255
7	H	0.255

	x	y	z	Total
	-1.894	2.195	0.000	2.900
CHELPG
AIM
ESP

	x	y	z
x	5.637	-2.170	0.000
y	-2.170	6.269	0.000
z	0.000	0.000	2.962

<r²>	75.061
(<r²>)^1/2	8.664

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)