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	hartrees
Energy at 0K	-591.132361
Energy at 298.15K	-591.138463
HF Energy	-590.326906
Nuclear repulsion energy	272.993159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3115	1.02
2	A	3268	3079	4.10
3	A	3251	3063	6.02
4	A	3199	3014	9.31
5	A	3102	2923	22.85
6	A	1606	1513	1.32
7	A	1557	1467	5.55
8	A	1512	1425	8.26
9	A	1473	1388	0.35
10	A	1423	1340	0.47
11	A	1294	1220	14.66
12	A	1232	1161	12.74
13	A	1132	1067	2.39
14	A	1102	1039	3.63
15	A	1022	963	1.68
16	A	893	842	12.91
17	A	773	728	0.06
18	A	694	654	1.96
19	A	565	532	1.02
20	A	310	292	0.77
21	A	3181	2997	11.64
22	A	1541	1452	8.37
23	A	1090	1027	0.40
24	A	841	792	0.03
25	A	802	755	15.63
26	A	691	651	66.23
27	A	546	514	1.55
28	A	470	442	4.69
29	A	228	215	2.64
30	A	79	75	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	-2.375	-1.573	0.000
C2	-1.429	-1.040	0.000
H3	-2.148	1.059	0.000
C4	-1.306	0.373	0.000
C5	0.000	0.808	0.000
H6	-0.005	-2.735	0.000
C7	-0.210	-1.672	0.000
S8	1.082	-0.539	0.000
H9	-0.347	2.904	0.000
H10	1.110	2.433	0.884
H11	1.110	2.433	-0.884
C12	0.503	2.217	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0848	2.6413	2.2197	3.3626	2.6392	2.1668	3.6074	4.9147	5.3829	5.3829	4.7586
C2	1.0848		2.2186	1.4184	2.3365	2.2135	1.3733	2.5606	4.0902	4.3929	4.3929	3.7874
H3	2.6413	2.2186		1.0859	2.1624	4.3567	3.3483	3.6032	2.5785	3.6451	3.6451	2.8930
C4	2.2197	1.4184	1.0859		1.3766	3.3687	2.3199	2.5559	2.7069	3.2964	3.2964	2.5835
C5	3.3626	2.3365	2.1624	1.3766		3.5424	2.4888	1.7278	2.1245	2.1578	2.1578	1.4961
H6	2.6392	2.2135	4.3567	3.3687	3.5424		1.0822	2.4493	5.6488	5.3601	5.3601	4.9774
C7	2.1668	1.3733	3.3483	2.3199	2.4888	1.0822		1.7179	4.5779	4.4020	4.4020	3.9537
S8	3.6074	2.5606	3.6032	2.5559	1.7278	2.4493	1.7179		3.7278	3.1014	3.1014	2.8163
H9	4.9147	4.0902	2.5785	2.7069	2.1245	5.6488	4.5779	3.7278		1.7682	1.7682	1.0929
H10	5.3829	4.3929	3.6451	3.2964	2.1578	5.3601	4.4020	3.1014	1.7682		1.7683	1.0941
H11	5.3829	4.3929	3.6451	3.2964	2.1578	5.3601	4.4020	3.1014	1.7682	1.7683		1.0941
C12	4.7586	3.7874	2.8930	2.5835	1.4961	4.9774	3.9537	2.8163	1.0929	1.0941	1.0941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.389	H1	C2	C7	123.221
C2	C4	H3	124.185	C2	C4	C5	113.423
C2	C7	H6	128.312	C2	C7	S8	111.372
H3	C4	C5	122.392	C4	C2	C7	112.390
C4	C5	S8	110.328	C4	C5	C12	128.087
C5	S8	C7	92.488	C5	C12	H9	109.295
C5	C12	H10	111.891	C5	C12	H11	111.891
H6	C7	S8	120.316	S8	C5	C12	121.586
H9	C12	H10	107.894	H9	C12	H11	107.894
H10	C12	H11	107.815

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

using model chemistry: MP2=FULL/6-31G*

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

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