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	hartrees
Energy at 0K	-41.980691
Energy at 298.15K	-41.986702
Nuclear repulsion energy	106.759823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3132	2.42
2	A	3204	3094	6.96
3	A	3187	3077	6.88
4	A	3123	3016	21.75
5	A	3043	2938	42.18
6	A	1591	1537	2.04
7	A	1504	1453	5.60
8	A	1490	1439	11.01
9	A	1415	1367	0.68
10	A	1372	1325	0.97
11	A	1239	1197	13.44
12	A	1170	1130	10.89
13	A	1085	1048	2.75
14	A	1053	1017	5.30
15	A	982	949	1.45
16	A	840	811	14.24
17	A	732	707	0.18
18	A	658	636	1.99
19	A	535	516	0.95
20	A	290	280	0.83
21	A	3100	2993	29.35
22	A	1480	1429	9.78
23	A	1047	1011	1.94
24	A	917	886	0.47
25	A	844	815	28.05
26	A	709	685	104.45
27	A	551	532	0.22
28	A	450	435	7.74
29	A	224	217	3.91
30	A	94	91	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	-1.705	-2.230	0.000
C2	-0.918	-1.472	0.000
H3	-2.163	0.403	0.000
C4	-1.166	-0.044	0.000
C5	0.000	0.721	0.000
H6	0.913	-2.759	0.000
C7	0.438	-1.779	0.000
S8	1.417	-0.326	0.000
H9	-0.866	2.695	0.000
H10	0.678	2.598	0.892
H11	0.678	2.598	-0.892
C12	0.137	2.236	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0926	2.6718	2.2516	3.4079	2.6713	2.1900	3.6570	4.9952	5.4576	5.4576	4.8306
C2	1.0926		2.2505	1.4498	2.3774	2.2382	1.3900	2.6013	4.1669	4.4622	4.4622	3.8552
H3	2.6718	2.2505		1.0926	2.1863	4.4114	3.3945	3.6535	2.6334	3.6997	3.6997	2.9410
C4	2.2516	1.4498	1.0926		1.3940	3.4200	2.3626	2.5982	2.7545	3.3429	3.3429	2.6254
C5	3.4079	2.3774	2.1863	1.3940		3.5980	2.5376	1.7618	2.1553	2.1864	2.1864	1.5213
H6	2.6713	2.2382	4.4114	3.4200	3.5980		1.0897	2.4851	5.7367	5.4365	5.4365	5.0553
C7	2.1900	1.3900	3.3945	2.3626	2.5376	1.0897		1.7521	4.6593	4.4734	4.4734	4.0260
S8	3.6570	2.6013	3.6535	2.5982	1.7618	2.4851	1.7521		3.7862	3.1453	3.1453	2.8641
H9	4.9952	4.1669	2.6334	2.7545	2.1553	5.7367	4.6593	3.7862		1.7857	1.7857	1.1025
H10	5.4576	4.4622	3.6997	3.3429	2.1864	5.4365	4.4734	3.1453	1.7857		1.7840	1.1045
H11	5.4576	4.4622	3.6997	3.3429	2.1864	5.4365	4.4734	3.1453	1.7857	1.7840		1.1045
C12	4.8306	3.8552	2.9410	2.6254	1.5213	5.0553	4.0260	2.8641	1.1025	1.1045	1.1045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.059	H1	C2	C7	123.360
C2	C4	H3	123.948	C2	C4	C5	113.418
C2	C7	H6	128.597	C2	C7	S8	111.240
H3	C4	C5	122.634	C4	C2	C7	112.581
C4	C5	S8	110.293	C4	C5	C12	128.409
C5	S8	C7	92.468	C5	C12	H9	109.421
C5	C12	H10	111.757	C5	C12	H11	111.757
H6	C7	S8	120.163	S8	C5	C12	121.299
H9	C12	H10	108.020	H9	C12	H11	108.020
H10	C12	H11	107.722

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

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	H	0.310
2	C	-0.352
3	H	0.333
4	C	-0.147
5	C	-0.187
6	H	0.317
7	C	-0.344
8	S	-0.058
9	H	0.178
10	H	0.156
11	H	0.156
12	C	-0.363

	x	y	z	Total
	-0.630	0.440	0.000	0.768
CHELPG
AIM
ESP

	x	y	z
x	11.554	0.278	0.000
y	0.278	12.458	0.000
z	0.000	0.000	5.024

<r²>	136.257
(<r²>)^1/2	11.673

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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