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	hartrees
Energy at 0K	-591.236914
Energy at 298.15K	-591.242952
HF Energy	-590.392026
Nuclear repulsion energy	272.731094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3116	1.19
2	A	3249	3087	3.93
3	A	3232	3071	6.12
4	A	3169	3012	10.83
5	A	3072	2919	27.71
6	A	1570	1492	0.88
7	A	1515	1440	5.63
8	A	1477	1403	8.10
9	A	1429	1358	0.24
10	A	1394	1325	0.97
11	A	1264	1201	12.94
12	A	1214	1153	11.86
13	A	1102	1047	3.60
14	A	1076	1023	2.95
15	A	1001	951	1.84
16	A	885	841	14.43
17	A	768	730	0.07
18	A	693	659	1.37
19	A	558	530	1.00
20	A	305	290	0.67
21	A	3150	2993	13.18
22	A	1494	1419	8.10
23	A	1063	1010	0.04
24	A	833	792	0.11
25	A	785	746	17.96
26	A	669	636	72.94
27	A	523	497	2.00
28	A	452	429	5.93
29	A	220	209	3.25
30	A	71	68	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	-2.372	-1.584	0.000
C2	-1.431	-1.046	0.000
H3	-2.151	1.056	0.000
C4	-1.311	0.370	0.000
C5	0.000	0.806	0.000
H6	0.009	-2.733	0.000
C7	-0.203	-1.673	0.000
S8	1.083	-0.536	0.000
H9	-0.353	2.905	0.000
H10	1.105	2.437	0.886
H11	1.105	2.437	-0.886
C12	0.500	2.221	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0840	2.6497	2.2236	3.3678	2.6443	2.1711	3.6108	4.9221	5.3894	5.3894	4.7677
C2	1.0840		2.2224	1.4211	2.3410	2.2183	1.3786	2.5655	4.0954	4.3987	4.3987	3.7955
H3	2.6497	2.2224		1.0851	2.1656	4.3621	3.3529	3.6050	2.5785	3.6461	3.6461	2.8956
C4	2.2236	1.4211	1.0851		1.3816	3.3721	2.3235	2.5596	2.7099	3.3007	3.3007	2.5898
C5	3.3678	2.3410	2.1656	1.3816		3.5396	2.4872	1.7250	2.1281	2.1597	2.1597	1.5008
H6	2.6443	2.2183	4.3621	3.3721	3.5396		1.0817	2.4455	5.6498	5.3586	5.3586	4.9789
C7	2.1711	1.3786	3.3529	2.3235	2.4872	1.0817		1.7163	4.5800	4.4026	4.4026	3.9570
S8	3.6108	2.5655	3.6050	2.5596	1.7250	2.4455	1.7163		3.7289	3.1022	3.1022	2.8187
H9	4.9221	4.0954	2.5785	2.7099	2.1281	5.6498	4.5800	3.7289		1.7697	1.7697	1.0932
H10	5.3894	4.3987	3.6461	3.3007	2.1597	5.3586	4.4026	3.1022	1.7697		1.7717	1.0944
H11	5.3894	4.3987	3.6461	3.3007	2.1597	5.3586	4.4026	3.1022	1.7697	1.7717		1.0944
C12	4.7677	3.7955	2.8956	2.5898	1.5008	4.9789	3.9570	2.8187	1.0932	1.0944	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.606	H1	C2	C7	123.227
C2	C4	H3	124.395	C2	C4	C5	113.276
C2	C7	H6	128.344	C2	C7	S8	111.513
H3	C4	C5	122.329	C4	C2	C7	112.167
C4	C5	S8	110.477	C4	C5	C12	127.869
C5	S8	C7	92.566	C5	C12	H9	109.247
C5	C12	H10	111.697	C5	C12	H11	111.697
H6	C7	S8	120.142	S8	C5	C12	121.655
H9	C12	H10	107.991	H9	C12	H11	107.991
H10	C12	H11	108.080

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

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

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: MP2/6-311G**

States and conformations

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