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	hartrees
Energy at 0K	-590.371265
Energy at 298.15K	-590.377812
Nuclear repulsion energy	272.875370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3408	3103	1.98
2	A	3369	3068	7.05
3	A	3353	3053	9.67
4	A	3258	2967	19.34
5	A	3173	2890	36.90
6	A	1745	1589	3.58
7	A	1634	1488	18.35
8	A	1591	1449	8.68
9	A	1522	1386	2.03
10	A	1484	1351	0.39
11	A	1364	1242	10.19
12	A	1255	1143	14.14
13	A	1182	1076	0.64
14	A	1117	1017	1.23
15	A	1066	971	1.61
16	A	907	826	16.87
17	A	794	723	0.95
18	A	707	644	4.29
19	A	584	532	0.69
20	A	323	294	1.08
21	A	3234	2945	18.91
22	A	1576	1435	7.76
23	A	1144	1042	0.20
24	A	1017	926	0.03
25	A	927	844	14.59
26	A	783	713	85.34
27	A	606	552	0.04
28	A	506	461	4.45
29	A	250	228	3.74
30	A	131	119	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	-2.386	-1.538	0.000
C2	-1.433	-1.032	0.000
H3	-2.122	1.086	0.000
C4	-1.287	0.401	0.000
C5	0.000	0.812	0.000
H6	-0.068	-2.735	0.000
C7	-0.248	-1.674	0.000
S8	1.078	-0.557	0.000
H9	-0.303	2.921	0.000
H10	1.139	2.411	0.882
H11	1.139	2.411	-0.882
C12	0.528	2.218	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0793	2.6366	2.2290	3.3491	2.6095	2.1423	3.6006	4.9214	5.3665	5.3665	4.7536
C2	1.0793		2.2266	1.4403	2.3352	2.1830	1.3474	2.5555	4.1111	4.3871	4.3871	3.7954
H3	2.6366	2.2266		1.0798	2.1394	4.3380	3.3354	3.5967	2.5838	3.6286	3.6286	2.8813
C4	2.2290	1.4403	1.0798		1.3508	3.3650	2.3203	2.5513	2.7051	3.2713	3.2713	2.5676
C5	3.3491	2.3352	2.1394	1.3508		3.5481	2.4984	1.7422	2.1308	2.1522	2.1522	1.5017
H6	2.6095	2.1830	4.3380	3.3650	3.5481		1.0767	2.4618	5.6614	5.3594	5.3594	4.9891
C7	2.1423	1.3474	3.3354	2.3203	2.4984	1.0767		1.7343	4.5954	4.4036	4.4036	3.9686
S8	3.6006	2.5555	3.5967	2.5513	1.7422	2.4618	1.7343		3.7421	3.0968	3.0968	2.8287
H9	4.9214	4.1111	2.5838	2.7051	2.1308	5.6614	4.5954	3.7421		1.7657	1.7657	1.0885
H10	5.3665	4.3871	3.6286	3.2713	2.1522	5.3594	4.4036	3.0968	1.7657		1.7640	1.0903
H11	5.3665	4.3871	3.6286	3.2713	2.1522	5.3594	4.4036	3.0968	1.7657	1.7640		1.0903
C12	4.7536	3.7954	2.8813	2.5676	1.5017	4.9891	3.9686	2.8287	1.0885	1.0903	1.0903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.781	H1	C2	C7	123.584
C2	C4	H3	123.510	C2	C4	C5	113.541
C2	C7	H6	128.109	C2	C7	S8	111.427
H3	C4	C5	122.949	C4	C2	C7	112.635
C4	C5	S8	110.510	C4	C5	C12	128.280
C5	S8	C7	91.887	C5	C12	H9	109.669
C5	C12	H10	111.278	C5	C12	H11	111.278
H6	C7	S8	120.464	S8	C5	C12	121.211
H9	C12	H10	108.267	H9	C12	H11	108.267
H10	C12	H11	107.980

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.323
2	C	0.100
3	H	-0.461
4	C	0.677
5	C	-0.553
6	H	-0.360
7	C	0.054
8	S	0.528
9	H	-0.119
10	H	0.057
11	H	0.057
12	C	0.342

	x	y	z	Total
	-0.720	0.618	0.000	0.948
CHELPG
AIM
ESP

<r²>	177.670
(<r²>)^1/2	13.329

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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