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	hartrees
Energy at 0K	-592.424636
Energy at 298.15K	-592.430864
Nuclear repulsion energy	270.646876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3135	0.52
2	A'	3230	3124	0.74
3	A'	3189	3084	4.57
4	A'	3100	2997	16.12
5	A'	3021	2921	33.17
6	A'	1584	1531	4.08
7	A'	1499	1449	11.43
8	A'	1438	1390	2.58
9	A'	1420	1373	1.41
10	A'	1407	1361	3.21
11	A'	1261	1220	2.93
12	A'	1178	1140	2.04
13	A'	1106	1070	3.51
14	A'	1011	978	7.06
15	A'	946	915	2.22
16	A'	865	837	14.75
17	A'	837	809	6.25
18	A'	667	645	0.23
19	A'	546	528	0.18
20	A'	323	313	0.84
21	A"	3065	2964	16.09
22	A"	1487	1438	6.55
23	A"	1062	1027	1.47
24	A"	907	877	0.12
25	A"	783	757	71.55
26	A"	697	674	5.83
27	A"	611	591	13.23
28	A"	469	453	0.01
29	A"	234	227	3.28
30	A"	112	108	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	-2.208	0.786	0.000
C2	-1.249	0.286	0.000
C3	0.000	0.979	0.000
C4	1.052	0.106	0.000
H5	-1.890	-1.818	0.000
C6	-1.114	-1.070	0.000
S7	0.539	-1.536	0.000
H8	1.171	2.784	0.000
H9	-0.351	2.912	0.879
H10	-0.351	2.912	-0.879
C11	0.127	2.474	0.000
H12	2.104	0.343	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0810	2.2162	3.3301	2.6230	2.1541	3.5969	3.9258	2.9564	2.9564	2.8816	4.3342
C2	1.0810		1.4284	2.3084	2.1992	1.3629	2.5532	3.4783	2.9111	2.9111	2.5852	3.3533
C3	2.2162	1.4284		1.3668	3.3750	2.3323	2.5718	2.1520	2.1525	2.1525	1.5011	2.1977
C4	3.3301	2.3084	1.3668		3.5152	2.4655	1.7206	2.6802	3.2578	3.2578	2.5423	1.0776
H5	2.6230	2.1992	3.3750	3.5152		1.0770	2.4452	5.5268	5.0508	5.0508	4.7424	4.5402
C6	2.1541	1.3629	2.3323	2.4655	1.0770		1.7181	4.4810	4.1488	4.1488	3.7557	3.5145
S7	3.5969	2.5532	2.5718	1.7206	2.4452	1.7181		4.3659	4.6206	4.6206	4.0315	2.4446
H8	3.9258	3.4783	2.1520	2.6802	5.5268	4.4810	4.3659		1.7625	1.7625	1.0891	2.6133
H9	2.9564	2.9111	2.1525	3.2578	5.0508	4.1488	4.6206	1.7625		1.7576	1.0921	3.6606
H10	2.9564	2.9111	2.1525	3.2578	5.0508	4.1488	4.6206	1.7625	1.7576		1.0921	3.6606
C11	2.8816	2.5852	1.5011	2.5423	4.7424	3.7557	4.0315	1.0891	1.0921	1.0921		2.9070
H12	4.3342	3.3533	2.1977	1.0776	4.5402	3.5145	2.4446	2.6133	3.6606	3.6606	2.9070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.462	H1	C2	C6	123.209
C2	C3	C4	111.337	C2	C3	C11	123.867
C2	C6	H5	128.287	C2	C6	S7	111.408
C3	C2	C6	113.328	C3	C4	S7	112.316
C3	C4	H12	127.678	C3	C11	H8	111.377
C3	C11	H9	111.231	C3	C11	H10	111.231
C4	C3	C11	124.796	C4	S7	C6	91.611
H5	C6	S7	120.305	S7	C4	H12	120.005
H8	C11	H9	107.820	H8	C11	H10	107.820
H9	C11	H10	107.168

All results from a given calculation for C₅H₆S (Thiophene, 3-methyl-)

using model chemistry: B3LYP/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	0.137
2	C	-0.221
3	C	0.705
4	C	-0.260
5	H	0.151
6	C	-0.264
7	S	-0.331
8	H	0.126
9	H	0.157
10	H	0.157
11	C	-0.494
12	H	0.136

	x	y	z	Total
	-0.295	0.884	0.000	0.932
CHELPG
AIM
ESP

	x	y	z
x	11.959	-0.416	0.000
y	-0.416	14.433	0.000
z	0.000	0.000	7.895

<r²>	187.192
(<r²>)^1/2	13.682

All results from a given calculation for C5H6S (Thiophene, 3-methyl-)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆S (Thiophene, 3-methyl-)