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	hartrees
Energy at 0K	-476.806994
Energy at 298.15K	-476.810802
HF Energy	-476.806994
Nuclear repulsion energy	93.036502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3028	11.17
2	A'	3103	2962	28.10
3	A'	3041	2902	4.24
4	A'	1503	1435	5.47
5	A'	1407	1343	77.76
6	A'	1399	1335	21.35
7	A'	1190	1136	47.27
8	A'	1098	1048	9.89
9	A'	848	809	0.62
10	A'	401	382	1.27
11	A"	3094	2953	8.59
12	A"	1487	1419	14.76
13	A"	1052	1004	4.24
14	A"	775	740	20.36
15	A"	165	158	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	-1.482	0.718	0.000
S3	0.872	-0.744	0.000
H4	0.524	1.576	0.000
H5	-1.959	-0.260	0.000
H6	-1.816	1.287	0.875
H7	-1.816	1.287	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4855	1.6164	1.0929	2.1461	2.1240	2.1240
C2	1.4855		2.7714	2.1820	1.0883	1.0958	1.0958
S3	1.6164	2.7714		2.3456	2.8721	3.4808	3.4808
H4	1.0929	2.1820	2.3456		3.0881	2.5149	2.5149
H5	2.1461	1.0883	2.8721	3.0881		1.7834	1.7834
H6	2.1240	1.0958	3.4808	2.5149	1.7834		1.7500
H7	2.1240	1.0958	3.4808	2.5149	1.7834	1.7500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.067	C1	C2	H6	109.824
C1	C2	H7	109.824	C2	C1	S3	126.570
C2	C1	H4	114.763	S3	C1	H4	118.667
H5	C2	H6	109.480	H5	C2	H7	109.480
H6	C2	H7	105.982

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/6-311G*

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	-0.334
2	C	-0.659
3	S	-0.018
4	H	0.248
5	H	0.262
6	H	0.250
7	H	0.250

	x	y	z	Total
	-1.785	1.958	0.000	2.650
CHELPG
AIM
ESP

	x	y	z
x	6.606	-2.176	0.000
y	-2.176	6.860	0.000
z	0.000	0.000	3.492

<r²>	74.005
(<r²>)^1/2	8.603

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)