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	hartrees
Energy at 0K	-476.838256
Energy at 298.15K	-476.842052
HF Energy	-476.838256
Nuclear repulsion energy	92.663745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3029	10.94
2	A'	3070	2968	24.99
3	A'	3007	2907	3.73
4	A'	1481	1431	4.45
5	A'	1387	1341	19.18
6	A'	1383	1337	69.13
7	A'	1162	1124	53.02
8	A'	1086	1050	8.85
9	A'	831	803	0.54
10	A'	397	384	1.31
11	A"	3051	2950	8.66
12	A"	1470	1421	12.57
13	A"	1043	1009	4.46
14	A"	771	745	18.58
15	A"	165	159	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	-1.489	0.723	0.000
S3	0.876	-0.748	0.000
H4	0.524	1.579	0.000
H5	-1.965	-0.257	0.000
H6	-1.820	1.293	0.877
H7	-1.820	1.293	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4925	1.6244	1.0931	2.1517	2.1295	2.1295
C2	1.4925		2.7849	2.1879	1.0893	1.0971	1.0971
S3	1.6244	2.7849		2.3534	2.8828	3.4933	3.4933
H4	1.0931	2.1879	2.3534		3.0932	2.5195	2.5195
H5	2.1517	1.0893	2.8828	3.0932		1.7867	1.7867
H6	2.1295	1.0971	3.4933	2.5195	1.7867		1.7538
H7	2.1295	1.0971	3.4933	2.5195	1.7867	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.956	C1	C2	H6	109.693
C1	C2	H7	109.693	C2	C1	S3	126.579
C2	C1	H4	114.725	S3	C1	H4	118.696
H5	C2	H6	109.605	H5	C2	H7	109.605
H6	C2	H7	106.120

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYP/6-311G**

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	-0.270
2	C	-0.264
3	S	-0.034
4	H	0.152
5	H	0.145
6	H	0.135
7	H	0.135

	x	y	z	Total
	-1.760	1.943	0.000	2.621
CHELPG
AIM
ESP

	x	y	z
x	6.795	-2.217	0.000
y	-2.217	7.013	0.000
z	0.000	0.000	3.588

<r²>	74.659
(<r²>)^1/2	8.641

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)