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	hartrees
Energy at 0K	-591.169283
Energy at 298.15K	-591.175385
HF Energy	-590.359385
Nuclear repulsion energy	271.065455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3133	1.21
2	A	3260	3105	3.16
3	A	3243	3089	5.61
4	A	3187	3035	8.69
5	A	3079	2933	28.72
6	A	1577	1502	0.91
7	A	1492	1421	1.31
8	A	1490	1419	11.15
9	A	1409	1343	0.32
10	A	1388	1322	1.17
11	A	1252	1192	13.00
12	A	1212	1155	10.33
13	A	1088	1037	3.28
14	A	1069	1018	3.15
15	A	991	944	1.67
16	A	874	833	11.93
17	A	761	725	0.02
18	A	685	653	1.56
19	A	551	525	0.82
20	A	301	287	0.66
21	A	3167	3017	11.32
22	A	1475	1405	7.73
23	A	1051	1001	0.33
24	A	871	830	0.17
25	A	812	773	13.44
26	A	694	661	59.29
27	A	556	529	0.27
28	A	463	441	6.07
29	A	227	216	2.71
30	A	82	78	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	-2.394	-1.584	0.000
C2	-1.443	-1.046	0.000
H3	-2.164	1.069	0.000
C4	-1.318	0.376	0.000
C5	0.000	0.814	0.000
H6	-0.004	-2.754	0.000
C7	-0.211	-1.682	0.000
S8	1.089	-0.543	0.000
H9	-0.341	2.926	0.000
H10	1.126	2.442	0.891
H11	1.126	2.442	-0.891
C12	0.512	2.229	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0930	2.6634	2.2361	3.3889	2.6605	2.1848	3.6349	4.9556	5.4213	5.4213	4.7939
C2	1.0930		2.2348	1.4273	2.3542	2.2328	1.3861	2.5808	4.1220	4.4220	4.4220	3.8136
H3	2.6634	2.2348		1.0939	2.1792	4.3908	3.3741	3.6303	2.6023	3.6744	3.6744	2.9163
C4	2.2361	1.4273	1.0939		1.3891	3.3941	2.3369	2.5760	2.7309	3.3216	3.3216	2.6040
C5	3.3889	2.3542	2.1792	1.3891		3.5680	2.5056	1.7398	2.1392	2.1702	2.1702	1.5041
H6	2.6605	2.2328	4.3908	3.3941	3.5680		1.0911	2.4661	5.6898	5.3909	5.3909	5.0090
C7	2.1848	1.3861	3.3741	2.3369	2.5056	1.0911		1.7287	4.6103	4.4260	4.4260	3.9774
S8	3.6349	2.5808	3.6303	2.5760	1.7398	2.4661	1.7287		3.7521	3.1150	3.1150	2.8310
H9	4.9556	4.1220	2.6023	2.7309	2.1392	5.6898	4.6103	3.7521		1.7835	1.7835	1.1017
H10	5.4213	4.4220	3.6744	3.3216	2.1702	5.3909	4.4260	3.1150	1.7835		1.7828	1.1031
H11	5.4213	4.4220	3.6744	3.3216	2.1702	5.3909	4.4260	3.1150	1.7835	1.7828		1.1031
C12	4.7939	3.8136	2.9163	2.6040	1.5041	5.0090	3.9774	2.8310	1.1017	1.1031	1.1031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.515	H1	C2	C7	123.164
C2	C4	H3	124.316	C2	C4	C5	113.408
C2	C7	H6	128.272	C2	C7	S8	111.431
H3	C4	C5	122.275	C4	C2	C7	112.321
C4	C5	S8	110.334	C4	C5	C12	128.284
C5	S8	C7	92.506	C5	C12	H9	109.387
C5	C12	H10	111.767	C5	C12	H11	111.767
H6	C7	S8	120.297	S8	C5	C12	121.382
H9	C12	H10	107.978	H9	C12	H11	107.978
H10	C12	H11	107.817

All results from a given calculation for C₅H₆S (Thiophene, 2-methyl-)

using model chemistry: MP2/cc-pVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H6S (Thiophene, 2-methyl-)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆S (Thiophene, 2-methyl-)