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	hartrees
Energy at 0K	-590.424679
Energy at 298.15K	-590.431243
Nuclear repulsion energy	274.678196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3392	3082	1.86
2	A	3354	3047	7.58
3	A	3337	3032	9.30
4	A	3239	2943	19.02
5	A	3165	2876	35.01
6	A	1733	1575	3.03
7	A	1618	1470	3.69
8	A	1606	1459	21.56
9	A	1541	1400	2.08
10	A	1496	1359	0.25
11	A	1379	1253	8.65
12	A	1253	1138	14.08
13	A	1195	1085	0.88
14	A	1120	1018	0.72
15	A	1071	973	1.78
16	A	912	829	16.84
17	A	801	727	0.47
18	A	712	647	3.50
19	A	588	534	0.75
20	A	324	294	1.02
21	A	3214	2921	18.68
22	A	1599	1453	7.88
23	A	1159	1053	0.24
24	A	1044	949	0.11
25	A	947	860	13.10
26	A	798	725	85.90
27	A	616	559	0.01
28	A	519	472	4.93
29	A	254	231	3.55
30	A	118	107	0.23

Atom	x (Å)	y (Å)	z (Å)
H1	-2.365	-1.539	0.000
C2	-1.420	-1.033	0.000
H3	-2.113	1.070	0.000
C4	-1.281	0.393	0.000
C5	0.000	0.804	0.000
H6	-0.053	-2.718	0.000
C7	-0.237	-1.665	0.000
S8	1.068	-0.549	0.000
H9	-0.307	2.908	0.000
H10	1.127	2.407	0.876
H11	1.127	2.407	-0.876
C12	0.520	2.210	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0719	2.6214	2.2160	3.3295	2.5947	2.1319	3.5730	4.9003	5.3419	5.3419	4.7311
C2	1.0719		2.2144	1.4334	2.3223	2.1694	1.3414	2.5348	4.0952	4.3693	4.3693	3.7795
H3	2.6214	2.2144		1.0726	2.1298	4.3117	3.3166	3.5695	2.5769	3.6131	3.6131	2.8696
C4	2.2160	1.4334	1.0726		1.3451	3.3446	2.3079	2.5309	2.6965	3.2588	3.2588	2.5582
C5	3.3295	2.3223	2.1298	1.3451		3.5225	2.4804	1.7240	2.1257	2.1462	2.1462	1.4992
H6	2.5947	2.1694	4.3117	3.3446	3.5225		1.0689	2.4415	5.6313	5.3313	5.3313	4.9613
C7	2.1319	1.3414	3.3166	2.3079	2.4804	1.0689		1.7168	4.5731	4.3825	4.3825	3.9483
S8	3.5730	2.5348	3.5695	2.5309	1.7240	2.4415	1.7168		3.7202	3.0835	3.0835	2.8133
H9	4.9003	4.0952	2.5769	2.6965	2.1257	5.6313	4.5731	3.7202		1.7532	1.7532	1.0817
H10	5.3419	4.3693	3.6131	3.2588	2.1462	5.3313	4.3825	3.0835	1.7532		1.7512	1.0835
H11	5.3419	4.3693	3.6131	3.2588	2.1462	5.3313	4.3825	3.0835	1.7532	1.7512		1.0835
C12	4.7311	3.7795	2.8696	2.5582	1.4992	4.9613	3.9483	2.8133	1.0817	1.0835	1.0835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.755	H1	C2	C7	123.733
C2	C4	H3	123.530	C2	C4	C5	113.363
C2	C7	H6	127.972	C2	C7	S8	111.377
H3	C4	C5	123.107	C4	C2	C7	112.512
C4	C5	S8	110.495	C4	C5	C12	128.087
C5	S8	C7	92.253	C5	C12	H9	109.846
C5	C12	H10	111.384	C5	C12	H11	111.384
H6	C7	S8	120.651	S8	C5	C12	121.418
H9	C12	H10	108.139	H9	C12	H11	108.139
H10	C12	H11	107.825

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.135
2	C	-0.263
3	H	0.115
4	C	0.006
5	C	0.423
6	H	0.143
7	C	-0.248
8	S	-0.450
9	H	0.122
10	H	0.145
11	H	0.145
12	C	-0.275

	x	y	z	Total
	-0.654	0.591	0.000	0.882
CHELPG
AIM
ESP

	x	y	z
x	12.334	0.365	0.000
y	0.365	12.396	0.000
z	0.000	0.000	7.632

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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