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	hartrees
Energy at 0K	-591.129989
Energy at 298.15K	-591.136151
HF Energy	-590.328031
Nuclear repulsion energy	272.272022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3317	3113	1.46
2	A	3277	3076	5.26
3	A	3260	3059	7.28
4	A	3190	2994	11.62
5	A	3103	2912	22.99
6	A	1666	1563	2.22
7	A	1565	1469	4.40
8	A	1554	1459	14.66
9	A	1479	1388	0.66
10	A	1433	1345	0.08
11	A	1308	1228	14.18
12	A	1227	1152	15.10
13	A	1146	1076	1.46
14	A	1095	1028	1.94
15	A	1028	965	1.14
16	A	886	832	14.14
17	A	769	722	0.40
18	A	688	646	3.55
19	A	567	532	0.90
20	A	310	291	0.78
21	A	3170	2976	13.52
22	A	1539	1444	8.41
23	A	1094	1027	0.37
24	A	862	809	0.00
25	A	818	768	12.82
26	A	708	664	68.57
27	A	548	515	0.83
28	A	471	442	3.97
29	A	231	217	2.90
30	A	97	91	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-2.392	-1.551	0.000
C2	-1.438	-1.035	0.000
H3	-2.139	1.081	0.000
C4	-1.300	0.393	0.000
C5	0.000	0.810	0.000
H6	-0.043	-2.737	0.000
C7	-0.235	-1.673	0.000
S8	1.085	-0.552	0.000
H9	-0.323	2.916	0.000
H10	1.130	2.423	0.885
H11	1.130	2.423	-0.885
C12	0.519	2.218	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0841	2.6447	2.2300	3.3608	2.6311	2.1599	3.6172	4.9228	5.3835	5.3835	4.7622
C2	1.0841		2.2287	1.4345	2.3391	2.2013	1.3622	2.5692	4.1049	4.3974	4.3974	3.7962
H3	2.6447	2.2287		1.0851	2.1558	4.3556	3.3480	3.6139	2.5813	3.6426	3.6426	2.8906
C4	2.2300	1.4345	1.0851		1.3649	3.3730	2.3242	2.5652	2.7052	3.2876	3.2876	2.5764
C5	3.3608	2.3391	2.1558	1.3649		3.5470	2.4939	1.7415	2.1303	2.1594	2.1594	1.5006
H6	2.6311	2.2013	4.3556	3.3730	3.5470		1.0812	2.4584	5.6595	5.3651	5.3651	4.9865
C7	2.1599	1.3622	3.3480	2.3242	2.4939	1.0812		1.7316	4.5894	4.4074	4.4074	3.9632
S8	3.6172	2.5692	3.6139	2.5652	1.7415	2.4584	1.7316		3.7427	3.1046	3.1046	2.8274
H9	4.9228	4.1049	2.5813	2.7052	2.1303	5.6595	4.5894	3.7427		1.7708	1.7708	1.0933
H10	5.3835	4.3974	3.6426	3.2876	2.1594	5.3651	4.4074	3.1046	1.7708		1.7698	1.0947
H11	5.3835	4.3974	3.6426	3.2876	2.1594	5.3651	4.4074	3.1046	1.7708	1.7698		1.0947
C12	4.7622	3.7962	2.8906	2.5764	1.5006	4.9865	3.9632	2.8274	1.0933	1.0947	1.0947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.016	H1	C2	C7	123.597
C2	C4	H3	123.805	C2	C4	C5	113.333
C2	C7	H6	128.192	C2	C7	S8	111.732
H3	C4	C5	122.862	C4	C2	C7	112.387
C4	C5	S8	110.758	C4	C5	C12	128.019
C5	S8	C7	91.790	C5	C12	H9	109.420
C5	C12	H10	111.657	C5	C12	H11	111.657
H6	C7	S8	120.076	S8	C5	C12	121.223
H9	C12	H10	108.057	H9	C12	H11	108.057
H10	C12	H11	107.859

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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