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	hartrees
Energy at 0K	-592.312479
Energy at 298.15K	-592.318683
Nuclear repulsion energy	272.515740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3148	0.92
2	A	3250	3114	4.05
3	A	3233	3098	6.67
4	A	3162	3030	8.18
5	A	3060	2932	30.14
6	A	1623	1555	3.38
7	A	1531	1467	9.43
8	A	1470	1409	7.05
9	A	1401	1343	0.05
10	A	1389	1331	1.15
11	A	1251	1199	11.13
12	A	1202	1152	10.43
13	A	1092	1046	2.83
14	A	1067	1022	4.29
15	A	990	949	1.49
16	A	866	830	13.33
17	A	760	728	0.17
18	A	685	656	1.85
19	A	557	533	0.51
20	A	306	293	0.90
21	A	3132	3001	10.28
22	A	1454	1394	8.91
23	A	1047	1003	1.37
24	A	916	878	0.20
25	A	836	801	9.91
26	A	706	676	60.84
27	A	579	555	0.13
28	A	479	459	5.83
29	A	234	224	2.96
30	A	101	97	0.26

Atom	x (Å)	y (Å)	z (Å)
H1	-2.391	-1.554	0.000
C2	-1.435	-1.033	0.000
H3	-2.145	1.075	0.000
C4	-1.301	0.386	0.000
C5	0.000	0.814	0.000
H6	-0.030	-2.742	0.000
C7	-0.230	-1.674	0.000
S8	1.080	-0.549	0.000
H9	-0.318	2.922	0.000
H10	1.137	2.422	0.887
H11	1.137	2.422	-0.887
C12	0.521	2.213	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0888	2.6408	2.2253	3.3655	2.6433	2.1647	3.6139	4.9328	5.3894	5.3894	4.7617
C2	1.0888		2.2243	1.4251	2.3392	2.2129	1.3654	2.5615	4.1096	4.3977	4.3977	3.7900
H3	2.6408	2.2243		1.0896	2.1608	4.3642	3.3507	3.6108	2.5977	3.6571	3.6571	2.8984
C4	2.2253	1.4251	1.0896		1.3697	3.3766	2.3220	2.5580	2.7199	3.2981	3.2981	2.5804
C5	3.3655	2.3392	2.1608	1.3697		3.5567	2.4991	1.7390	2.1316	2.1598	2.1598	1.4930
H6	2.6433	2.2129	4.3642	3.3766	3.5567		1.0866	2.4586	5.6717	5.3682	5.3682	4.9864
C7	2.1647	1.3654	3.3507	2.3220	2.4991	1.0866		1.7271	4.5971	4.4083	4.4083	3.9596
S8	3.6139	2.5615	3.6108	2.5580	1.7390	2.4586	1.7271		3.7418	3.1005	3.1005	2.8184
H9	4.9328	4.1096	2.5977	2.7199	2.1316	5.6717	4.5971	3.7418		1.7766	1.7766	1.0979
H10	5.3894	4.3977	3.6571	3.2981	2.1598	5.3682	4.4083	3.1005	1.7766		1.7740	1.1003
H11	5.3894	4.3977	3.6571	3.2981	2.1598	5.3682	4.4083	3.1005	1.7766	1.7740		1.1003
C12	4.7617	3.7900	2.8984	2.5804	1.4930	4.9864	3.9596	2.8184	1.0979	1.1003	1.1003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.003	H1	C2	C7	123.381
C2	C4	H3	123.838	C2	C4	C5	113.625
C2	C7	H6	128.614	C2	C7	S8	111.311
H3	C4	C5	122.537	C4	C2	C7	112.617
C4	C5	S8	110.173	C4	C5	C12	128.630
C5	S8	C7	92.274	C5	C12	H9	109.780
C5	C12	H10	111.887	C5	C12	H11	111.887
H6	C7	S8	120.075	S8	C5	C12	121.198
H9	C12	H10	107.836	H9	C12	H11	107.836
H10	C12	H11	107.440

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

using model chemistry: mPW1PW91/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	0.007
2	C	0.032
3	H	-0.001
4	C	0.028
5	C	-0.288
6	H	0.040
7	C	-0.151
8	S	0.136
9	H	0.052
10	H	0.067
11	H	0.067
12	C	0.011

	x	y	z	Total
	-0.354	0.563	0.000	0.665
CHELPG
AIM
ESP

<r²>	177.144
(<r²>)^1/2	13.310

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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