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	hartrees
Energy at 0K	-587.983694
Energy at 298.15K	-587.989872
HF Energy	-587.410723
Nuclear repulsion energy	270.593259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3123	1.51
2	A	3246	3088	2.75
3	A	3227	3070	4.42
4	A	3154	3001	9.41
5	A	3080	2930	17.74
6	A	1605	1527	4.54
7	A	1542	1467	1.90
8	A	1496	1423	0.91
9	A	1439	1369	8.64
10	A	1403	1334	0.12
11	A	1309	1245	14.79
12	A	1187	1129	16.69
13	A	1153	1096	1.62
14	A	1076	1024	1.08
15	A	1024	974	1.98
16	A	877	834	13.93
17	A	758	721	1.33
18	A	667	635	2.72
19	A	565	537	1.33
20	A	311	296	0.98
21	A	3146	2993	12.70
22	A	1583	1506	8.68
23	A	1123	1069	1.07
24	A	860	818	0.01
25	A	807	767	11.66
26	A	710	676	86.55
27	A	578	550	0.51
28	A	481	458	5.89
29	A	228	217	3.67
30	A	96	92	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	-2.395	-1.572	0.000
C2	-1.447	-1.046	0.000
H3	-2.154	1.076	0.000
C4	-1.315	0.389	0.000
C5	0.000	0.814	0.000
H6	-0.030	-2.749	0.000
C7	-0.224	-1.686	0.000
S8	1.091	-0.551	0.000
H9	-0.333	2.925	0.000
H10	1.126	2.442	0.890
H11	1.126	2.442	-0.890
C12	0.520	2.237	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0835	2.6585	2.2378	3.3799	2.6419	2.1741	3.6321	4.9466	5.4132	5.4132	4.7965
C2	1.0835		2.2370	1.4409	2.3565	2.2156	1.3805	2.5860	4.1244	4.4256	4.4256	3.8280
H3	2.6585	2.2370		1.0847	2.1702	4.3756	3.3698	3.6300	2.5952	3.6636	3.6636	2.9160
C4	2.2378	1.4409	1.0847		1.3822	3.3909	2.3441	2.5829	2.7198	3.3123	3.3123	2.6053
C5	3.3799	2.3565	2.1702	1.3822		3.5630	2.5094	1.7467	2.1374	2.1711	2.1711	1.5160
H6	2.6419	2.2156	4.3756	3.3909	3.5630		1.0810	2.4679	5.6822	5.3928	5.3928	5.0170
C7	2.1741	1.3805	3.3698	2.3441	2.5094	1.0810		1.7369	4.6120	4.4337	4.4337	3.9932
S8	3.6321	2.5860	3.6300	2.5829	1.7467	2.4679	1.7369		3.7557	3.1227	3.1227	2.8457
H9	4.9466	4.1244	2.5952	2.7198	2.1374	5.6822	4.6120	3.7557		1.7759	1.7759	1.0958
H10	5.4132	4.4256	3.6636	3.3123	2.1711	5.3928	4.4337	3.1227	1.7759		1.7793	1.0958
H11	5.4132	4.4256	3.6636	3.3123	2.1711	5.3928	4.4337	3.1227	1.7759	1.7793		1.0958
C12	4.7965	3.8280	2.9160	2.6053	1.5160	5.0170	3.9932	2.8457	1.0958	1.0958	1.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.256	H1	C2	C7	123.398
C2	C4	H3	124.074	C2	C4	C5	113.160
C2	C7	H6	127.928	C2	C7	S8	111.587
H3	C4	C5	122.766	C4	C2	C7	112.346
C4	C5	S8	110.742	C4	C5	C12	127.984
C5	S8	C7	92.165	C5	C12	H9	108.774
C5	C12	H10	111.446	C5	C12	H11	111.446
H6	C7	S8	120.485	S8	C5	C12	121.274
H9	C12	H10	108.258	H9	C12	H11	108.258
H10	C12	H11	108.559

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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