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	hartrees
Energy at 0K	-591.406527
Energy at 298.15K	-591.412547
HF Energy	-590.381789
Nuclear repulsion energy	272.955190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3103	1.47
2	A	3247	3075	4.67
3	A	3230	3059	6.57
4	A	3175	3007	10.67
5	A	3078	2915	26.20
6	A	1579	1495	1.49
7	A	1531	1450	7.55
8	A	1486	1407	8.12
9	A	1452	1375	0.87
10	A	1403	1329	0.54
11	A	1275	1207	15.22
12	A	1219	1155	12.14
13	A	1111	1053	3.95
14	A	1085	1028	4.31
15	A	1008	955	1.84
16	A	887	840	14.93
17	A	771	730	0.10
18	A	695	658	1.39
19	A	560	531	1.00
20	A	307	290	0.79
21	A	3155	2989	12.57
22	A	1516	1436	10.79
23	A	1069	1013	0.24
24	A	813	770	0.06
25	A	774	733	21.78
26	A	665	630	81.01
27	A	526	498	2.88
28	A	455	431	6.32
29	A	221	209	3.60
30	A	68	65	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	-2.373	-1.581	0.000
C2	-1.431	-1.045	0.000
H3	-2.151	1.056	0.000
C4	-1.310	0.370	0.000
C5	0.000	0.807	0.000
H6	0.006	-2.733	0.000
C7	-0.205	-1.672	0.000
S8	1.081	-0.536	0.000
H9	-0.345	2.906	0.000
H10	1.109	2.433	0.884
H11	1.109	2.433	-0.884
C12	0.503	2.218	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0844	2.6467	2.2223	3.3664	2.6432	2.1699	3.6083	4.9242	5.3874	5.3874	4.7649
C2	1.0844		2.2205	1.4197	2.3394	2.2172	1.3771	2.5624	4.0968	4.3963	4.3963	3.7923
H3	2.6467	2.2205		1.0855	2.1654	4.3601	3.3509	3.6029	2.5852	3.6480	3.6480	2.8970
C4	2.2223	1.4197	1.0855		1.3804	3.3706	2.3217	2.5566	2.7130	3.2998	3.2998	2.5883
C5	3.3664	2.3394	2.1654	1.3804		3.5397	2.4869	1.7240	2.1275	2.1582	2.1582	1.4983
H6	2.6432	2.2172	4.3601	3.3706	3.5397		1.0820	2.4454	5.6499	5.3563	5.3563	4.9759
C7	2.1699	1.3771	3.3509	2.3217	2.4869	1.0820		1.7152	4.5799	4.4001	4.4001	3.9537
S8	3.6083	2.5624	3.6029	2.5566	1.7240	2.4454	1.7152		3.7261	3.0986	3.0986	2.8145
H9	4.9242	4.0968	2.5852	2.7130	2.1275	5.6499	4.5799	3.7261		1.7662	1.7662	1.0918
H10	5.3874	4.3963	3.6480	3.2998	2.1582	5.3563	4.4001	3.0986	1.7662		1.7671	1.0932
H11	5.3874	4.3963	3.6480	3.2998	2.1582	5.3563	4.4001	3.0986	1.7662	1.7671		1.0932
C12	4.7649	3.7923	2.8970	2.5883	1.4983	4.9759	3.9537	2.8145	1.0918	1.0932	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.571	H1	C2	C7	123.217
C2	C4	H3	124.292	C2	C4	C5	113.326
C2	C7	H6	128.352	C2	C7	S8	111.448
H3	C4	C5	122.382	C4	C2	C7	112.212
C4	C5	S8	110.394	C4	C5	C12	128.041
C5	S8	C7	92.621	C5	C12	H9	109.448
C5	C12	H10	111.826	C5	C12	H11	111.826
H6	C7	S8	120.200	S8	C5	C12	121.565
H9	C12	H10	107.867	H9	C12	H11	107.867
H10	C12	H11	107.847

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

using model chemistry: MP2=FULL/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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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=FULL/6-311G*

States and conformations

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