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	hartrees
Energy at 0K	-471.427710
Energy at 298.15K	-471.431331
HF Energy	-471.427710
Nuclear repulsion energy	91.379056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3407	2.97
2	A'	3205	3205	0.05
3	A'	3197	3197	22.32
4	A'	1636	1636	2.63
5	A'	1510	1510	1.19
6	A'	1497	1497	40.55
7	A'	1235	1235	13.86
8	A'	1131	1131	6.37
9	A'	871	871	2.71
10	A'	393	393	0.85
11	A"	3354	3354	1.02
12	A"	1631	1631	4.21
13	A"	1084	1084	0.17
14	A"	747	747	8.74
15	A"	156	156	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.621	0.000
C2	-1.544	0.677	0.000
S3	0.914	-0.722	0.000
H4	0.445	1.648	0.000
H5	-1.988	-0.336	0.000
H6	-1.909	1.228	0.893
H7	-1.909	1.228	-0.893

	C1	C2	S3	H4	H5	H6	H7
C1		1.5454	1.6251	1.1190	2.2067	2.1930	2.1930
C2	1.5454		2.8288	2.2137	1.1060	1.1108	1.1108
S3	1.6251	2.8288		2.4162	2.9280	3.5456	3.5456
H4	1.1190	2.2137	2.4162		3.1396	2.5522	2.5522
H5	2.2067	1.1060	2.9280	3.1396		1.8030	1.8030
H6	2.1930	1.1108	3.5456	2.5522	1.8030		1.7856
H7	2.1930	1.1108	3.5456	2.5522	1.8030	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.597	C1	C2	H6	110.226
C1	C2	H7	110.226	C2	C1	S3	126.296
C2	C1	H4	111.372	S3	C1	H4	122.333
H5	C2	H6	108.845	H5	C2	H7	108.845
H6	C2	H7	106.974

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B97D3/STO-3G

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	-0.159
2	C	-0.222
3	S	0.079
4	H	0.062
5	H	0.079
6	H	0.081
7	H	0.081

	x	y	z	Total
	-0.740	0.762	0.000	1.062
CHELPG
AIM
ESP

	x	y	z
x	3.084	-1.388	0.000
y	-1.388	3.348	0.000
z	0.000	0.000	1.513

<r²>	74.341
(<r²>)^1/2	8.622

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)