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	hartrees
Energy at 0K	-474.223014
Energy at 298.15K	-474.226842
HF Energy	-474.118843
Nuclear repulsion energy	92.446689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3180	7.65
2	A'	3117	3117	17.13
3	A'	3058	3058	2.23
4	A'	1561	1561	5.98
5	A'	1468	1468	11.47
6	A'	1428	1428	51.79
7	A'	1164	1164	47.30
8	A'	1127	1127	1.04
9	A'	834	834	1.14
10	A'	408	408	1.40
11	A"	3106	3106	6.91
12	A"	1559	1559	12.76
13	A"	1099	1099	1.34
14	A"	795	795	22.38
15	A"	164	164	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.627	0.000
C2	-1.506	0.699	0.000
S3	0.887	-0.735	0.000
H4	0.500	1.597	0.000
H5	-1.944	-0.299	0.000
H6	-1.851	1.253	0.882
H7	-1.851	1.253	-0.882

	C1	C2	S3	H4	H5	H6	H7
C1		1.5082	1.6254	1.0913	2.1530	2.1441	2.1441
C2	1.5082		2.7901	2.1977	1.0900	1.0970	1.0970
S3	1.6254	2.7901		2.3644	2.8637	3.4967	3.4967
H4	1.0913	2.1977	2.3644		3.0928	2.5345	2.5345
H5	2.1530	1.0900	2.8637	3.0928		1.7875	1.7875
H6	2.1441	1.0970	3.4967	2.5345	1.7875		1.7643
H7	2.1441	1.0970	3.4967	2.5345	1.7875	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.899	C1	C2	H6	109.771
C1	C2	H7	109.771	C2	C1	S3	125.806
C2	C1	H4	114.493	S3	C1	H4	119.701
H5	C2	H6	109.634	H5	C2	H7	109.634
H6	C2	H7	107.054

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/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	-0.281
2	C	-0.614
3	S	-0.001
4	H	0.223
5	H	0.229
6	H	0.222
7	H	0.222

	x	y	z	Total
	-1.609	1.818	0.000	2.428
CHELPG
AIM
ESP

	x	y	z
x	5.715	-1.900	0.000
y	-1.900	6.079	0.000
z	0.000	0.000	3.118

<r²>	74.594
(<r²>)^1/2	8.637

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)