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	hartrees
Energy at 0K	-592.191732
Energy at 298.15K	-592.197721
HF Energy	-592.191732
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3151	2.73
2	A'	3166	3104	14.05
3	A'	3149	3087	11.96
4	A'	3075	3014	16.24
5	A'	2984	2926	43.30
6	A'	1569	1538	2.36
7	A'	1496	1467	2.69
8	A'	1473	1444	9.85
9	A'	1414	1386	0.76
10	A'	1368	1341	1.11
11	A'	1242	1217	9.93
12	A'	1162	1140	10.62
13	A'	1091	1070	1.53
14	A'	1056	1036	3.71
15	A'	985	966	1.92
16	A'	841	825	10.98
17	A'	732	718	0.71
18	A'	653	640	2.19
19	A'	545	534	0.73
20	A'	300	294	0.82
21	A"	3039	2980	21.61
22	A"	1480	1451	7.04
23	A"	1047	1027	0.97
24	A"	859	842	0.42
25	A"	790	774	12.23
26	A"	667	654	55.34
27	A"	556	545	1.32
28	A"	457	448	4.32
29	A"	221	217	2.45
30	A"	98	96	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-2.403	-1.555	0.000
C2	-1.446	-1.035	0.000
H3	-2.150	1.082	0.000
C4	-1.309	0.390	0.000
C5	0.000	0.820	0.000
H6	-0.038	-2.752	0.000
C7	-0.235	-1.685	0.000
S8	1.090	-0.555	0.000
H9	-0.318	2.932	0.000
H10	1.141	2.437	0.887
H11	1.141	2.437	-0.887
C12	0.523	2.226	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0889	2.6496	2.2313	3.3785	2.6513	2.1717	3.6332	4.9480	5.4111	5.4111	4.7816
C2	1.0889		2.2317	1.4315	2.3521	2.2208	1.3740	2.5810	4.1249	4.4198	4.4198	3.8103
H3	2.6496	2.2317		1.0896	2.1661	4.3781	3.3651	3.6298	2.6034	3.6676	3.6676	2.9080
C4	2.2313	1.4315	1.0896		1.3780	3.3894	2.3358	2.5778	2.7289	3.3136	3.3136	2.5946
C5	3.3785	2.3521	2.1661	1.3780		3.5721	2.5155	1.7537	2.1365	2.1688	2.1688	1.5010
H6	2.6513	2.2208	4.3781	3.3894	3.5721		1.0857	2.4700	5.6915	5.3946	5.3946	5.0102
C7	2.1717	1.3740	3.3651	2.3358	2.5155	1.0857		1.7416	4.6179	4.4348	4.4348	3.9841
S8	3.6332	2.5810	3.6298	2.5778	1.7537	2.4700	1.7416		3.7603	3.1204	3.1204	2.8379
H9	4.9480	4.1249	2.6034	2.7289	2.1365	5.6915	4.6179	3.7603		1.7782	1.7782	1.0986
H10	5.4111	4.4198	3.6676	3.3136	2.1688	5.3946	4.4348	3.1204	1.7782		1.7748	1.1012
H11	5.4111	4.4198	3.6676	3.3136	2.1688	5.3946	4.4348	3.1204	1.7782	1.7748		1.1012
C12	4.7816	3.8103	2.9080	2.5946	1.5010	5.0102	3.9841	2.8379	1.0986	1.1012	1.1012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.071	H1	C2	C7	123.261
C2	C4	H3	123.991	C2	C4	C5	113.666
C2	C7	H6	128.651	C2	C7	S8	111.187
H3	C4	C5	122.344	C4	C2	C7	112.668
C4	C5	S8	110.084	C4	C5	C12	128.529
C5	S8	C7	92.395	C5	C12	H9	109.606
C5	C12	H10	112.006	C5	C12	H11	112.006
H6	C7	S8	120.162	S8	C5	C12	121.387
H9	C12	H10	107.807	H9	C12	H11	107.807
H10	C12	H11	107.426

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	H	0.142
2	C	-0.103
3	H	0.136
4	C	-0.125
5	C	-0.110
6	H	0.173
7	C	-0.351
8	S	0.233
9	H	0.171
10	H	0.174
11	H	0.174
12	C	-0.514

	x	y	z	Total
	-0.485	0.527	0.000	0.716
CHELPG
AIM
ESP

	x	y	z
x	11.334	0.480	0.000
y	0.480	12.044	0.000
z	0.000	0.000	5.003

<r²>	178.782
(<r²>)^1/2	13.371

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

using model chemistry: B97D3/6-31G*

States and conformations

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