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	hartrees
Energy at 0K	-41.232184
Energy at 298.15K	-41.237646
HF Energy	-40.731098
Nuclear repulsion energy	105.236662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3131	5.00
2	A	3165	3089	12.95
3	A	3147	3071	10.95
4	A	3074	3000	22.34
5	A	2968	2897	41.70
6	A	1545	1508	1.02
7	A	1518	1482	6.56
8	A	1464	1428	0.93
9	A	1441	1406	14.02
10	A	1349	1317	1.13
11	A	1263	1233	24.13
12	A	1178	1149	14.91
13	A	1104	1077	1.27
14	A	1055	1030	2.62
15	A	990	966	3.84
16	A	828	808	10.55
17	A	696	679	2.82
18	A	612	597	3.72
19	A	531	519	1.19
20	A	296	289	0.83
21	A	3065	2991	25.84
22	A	1486	1451	10.13
23	A	1075	1049	0.17
24	A	687	670	33.77
25	A	642	626	10.61
26	A	595	581	62.95
27	A	404	394	6.31
28	A	294	287	18.50
29	A	166	162	0.00
30	A	88	86	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	-1.758	-2.209	0.000
C2	-0.955	-1.468	0.000
H3	-2.166	0.441	0.000
C4	-1.176	-0.022	0.000
C5	0.000	0.741	0.000
H6	0.850	-2.814	0.000
C7	0.398	-1.824	0.000
S8	1.476	-0.352	0.000
H9	-0.849	2.720	0.000
H10	0.694	2.616	0.893
H11	0.694	2.616	-0.893
C12	0.154	2.260	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0918	2.6809	2.2623	3.4334	2.6773	2.1899	3.7286	5.0113	5.4850	5.4850	4.8600
C2	1.0918		2.2612	1.4630	2.4068	2.2516	1.3990	2.6750	4.1896	4.4945	4.4945	3.8897
H3	2.6809	2.2612		1.0930	2.1867	4.4379	3.4212	3.7273	2.6318	3.7023	3.7023	2.9476
C4	2.2623	1.4630	1.0930		1.4020	3.4498	2.3925	2.6725	2.7614	3.3549	3.3549	2.6412
C5	3.4334	2.4068	2.1867	1.4020		3.6552	2.5954	1.8365	2.1535	2.1900	2.1900	1.5268
H6	2.6773	2.2516	4.4379	3.4498	3.6552		1.0886	2.5403	5.7890	5.5055	5.5055	5.1217
C7	2.1899	1.3990	3.4212	2.3925	2.5954	1.0886		1.8242	4.7117	4.5386	4.5386	4.0911
S8	3.7286	2.6750	3.7273	2.6725	1.8365	2.5403	1.8242		3.8526	3.1969	3.1969	2.9278
H9	5.0113	4.1896	2.6318	2.7614	2.1535	5.7890	4.7117	3.8526		1.7859	1.7859	1.1031
H10	5.4850	4.4945	3.7023	3.3549	2.1900	5.5055	4.5386	3.1969	1.7859		1.7868	1.1032
H11	5.4850	4.4945	3.7023	3.3549	2.1900	5.5055	4.5386	3.1969	1.7859	1.7868		1.1032
C12	4.8600	3.8897	2.9476	2.6412	1.5268	5.1217	4.0911	2.9278	1.1031	1.1032	1.1032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.980	H1	C2	C7	122.607
C2	C4	H3	123.779	C2	C4	C5	114.279
C2	C7	H6	129.256	C2	C7	S8	111.500
H3	C4	C5	121.942	C4	C2	C7	113.413
C4	C5	S8	110.505	C4	C5	C12	128.741
C5	S8	C7	90.304	C5	C12	H9	108.870
C5	C12	H10	111.744	C5	C12	H11	111.744
H6	C7	S8	119.244	S8	C5	C12	120.754
H9	C12	H10	108.095	H9	C12	H11	108.095
H10	C12	H11	108.164

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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