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	hartrees
Energy at 0K	-476.598648
Energy at 298.15K	-476.602451
HF Energy	-476.598648
Nuclear repulsion energy	93.026473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3038	8.14
2	A'	3093	2970	23.48
3	A'	3030	2910	2.45
4	A'	1479	1420	7.11
5	A'	1387	1332	89.55
6	A'	1376	1322	10.08
7	A'	1185	1138	46.89
8	A'	1088	1045	9.63
9	A'	844	811	0.84
10	A'	398	383	1.41
11	A"	3087	2965	5.75
12	A"	1463	1405	14.08
13	A"	1040	998	4.55
14	A"	771	741	19.03
15	A"	165	158	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	-1.482	0.717	0.000
S3	0.872	-0.744	0.000
H4	0.526	1.578	0.000
H5	-1.953	-0.266	0.000
H6	-1.814	1.287	0.877
H7	-1.814	1.287	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4851	1.6173	1.0940	2.1440	2.1225	2.1225
C2	1.4851		2.7698	2.1844	1.0896	1.0970	1.0970
S3	1.6173	2.7698		2.3474	2.8650	3.4789	3.4789
H4	1.0940	2.1844	2.3474		3.0893	2.5153	2.5153
H5	2.1440	1.0896	2.8650	3.0893		1.7880	1.7880
H6	2.1225	1.0970	3.4789	2.5153	1.7880		1.7534
H7	2.1225	1.0970	3.4789	2.5153	1.7880	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.837	C1	C2	H6	109.655
C1	C2	H7	109.655	C2	C1	S3	126.404
C2	C1	H4	114.923	S3	C1	H4	118.673
H5	C2	H6	109.714	H5	C2	H7	109.714
H6	C2	H7	106.101

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/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	-0.289
2	C	-0.310
3	S	-0.031
4	H	0.166
5	H	0.161
6	H	0.151
7	H	0.151

	x	y	z	Total
	-1.799	1.969	0.000	2.667
CHELPG
AIM
ESP

	x	y	z
x	6.724	-2.185	0.000
y	-2.185	6.946	0.000
z	0.000	0.000	3.566

<r²>	73.988
(<r²>)^1/2	8.602

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)