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	hartrees
Energy at 0K	-476.496938
Energy at 298.15K	-476.500685
HF Energy	-476.496938
Nuclear repulsion energy	92.384849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3061	5.89
2	A'	2997	2966	23.17
3	A'	2952	2922	2.01
4	A'	1427	1413	4.81
5	A'	1326	1312	87.35
6	A'	1325	1311	6.91
7	A'	1145	1133	38.41
8	A'	1046	1035	7.20
9	A'	816	807	1.48
10	A'	382	378	2.14
11	A"	3008	2977	3.49
12	A"	1415	1401	8.46
13	A"	1000	990	1.78
14	A"	739	732	11.95
15	A"	175	173	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	-1.490	0.721	0.000
S3	0.877	-0.749	0.000
H4	0.523	1.595	0.000
H5	-1.968	-0.268	0.000
H6	-1.828	1.299	0.881
H7	-1.828	1.299	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.4932	1.6286	1.1040	2.1598	2.1387	2.1387
C2	1.4932		2.7869	2.1944	1.0983	1.1064	1.1064
S3	1.6286	2.7869		2.3707	2.8856	3.5058	3.5058
H4	1.1040	2.1944	2.3707		3.1102	2.5276	2.5276
H5	2.1598	1.0983	2.8856	3.1102		1.8032	1.8032
H6	2.1387	1.1064	3.5058	2.5276	1.8032		1.7615
H7	2.1387	1.1064	3.5058	2.5276	1.8032	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.000	C1	C2	H6	109.820
C1	C2	H7	109.820	C2	C1	S3	126.387
C2	C1	H4	114.500	S3	C1	H4	119.113
H5	C2	H6	109.744	H5	C2	H7	109.744
H6	C2	H7	105.509

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	0.035
2	C	-0.441
3	S	-0.219
4	H	0.141
5	H	0.163
6	H	0.160
7	H	0.160

	x	y	z	Total
	-1.752	1.938	0.000	2.612
CHELPG
AIM
ESP

	x	y	z
x	6.977	-1.867	0.000
y	-1.867	6.878	0.000
z	0.000	0.000	4.054

<r²>	74.382
(<r²>)^1/2	8.624

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)