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	hartrees
Energy at 0K	-591.933278
Energy at 298.15K	-591.939413
HF Energy	-591.675867
Nuclear repulsion energy	272.062048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3129	1.33
2	A'	3255	3090	7.28
3	A'	3238	3073	8.29
4	A'	3163	3002	12.70
5	A'	3077	2921	29.98
6	A'	1613	1531	2.23
7	A'	1545	1466	3.70
8	A'	1515	1438	10.15
9	A'	1462	1388	0.62
10	A'	1410	1339	0.57
11	A'	1286	1220	11.46
12	A'	1204	1143	12.16
13	A'	1125	1068	1.52
14	A'	1086	1031	2.96
15	A'	1014	962	1.55
16	A'	869	824	12.16
17	A'	754	716	0.39
18	A'	673	639	2.44
19	A'	557	529	0.83
20	A'	305	290	0.76
21	A"	3138	2979	15.95
22	A"	1529	1451	7.52
23	A"	1084	1029	0.61
24	A"	885	840	0.28
25	A"	823	781	11.83
26	A"	700	664	60.27
27	A"	565	536	0.89
28	A"	470	447	4.23
29	A"	230	218	2.51
30	A"	100	95	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-2.399	-1.544	0.000
C2	-1.443	-1.033	0.000
H3	-2.145	1.078	0.000
C4	-1.303	0.394	0.000
C5	0.000	0.813	0.000
H6	-0.046	-2.740	0.000
C7	-0.238	-1.676	0.000
S8	1.087	-0.554	0.000
H9	-0.313	2.920	0.000
H10	1.137	2.424	0.884
H11	1.137	2.424	-0.884
C12	0.525	2.219	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0840	2.6344	2.2258	3.3629	2.6399	2.1651	3.6235	4.9277	5.3883	5.3883	4.7657
C2	1.0840		2.2248	1.4334	2.3428	2.2058	1.3656	2.5745	4.1118	4.4036	4.4036	3.8015
H3	2.6344	2.2248		1.0848	2.1611	4.3569	3.3495	3.6202	2.5979	3.6557	3.6557	2.9034
C4	2.2258	1.4334	1.0848		1.3690	3.3763	2.3273	2.5709	2.7140	3.2956	3.2956	2.5838
C5	3.3629	2.3428	2.1611	1.3690		3.5526	2.4997	1.7460	2.1309	2.1614	2.1614	1.5015
H6	2.6399	2.2058	4.3569	3.3763	3.5526		1.0813	2.4614	5.6665	5.3710	5.3710	4.9918
C7	2.1651	1.3656	3.3495	2.3273	2.4997	1.0813		1.7356	4.5967	4.4139	4.4139	3.9691
S8	3.6235	2.5745	3.6202	2.5709	1.7460	2.4614	1.7356		3.7458	3.1072	3.1072	2.8298
H9	4.9277	4.1118	2.5979	2.7140	2.1309	5.6665	4.5967	3.7458		1.7692	1.7692	1.0925
H10	5.3883	4.4036	3.6557	3.2956	2.1614	5.3710	4.4139	3.1072	1.7692		1.7673	1.0944
H11	5.3883	4.4036	3.6557	3.2956	2.1614	5.3710	4.4139	3.1072	1.7692	1.7673		1.0944
C12	4.7657	3.8015	2.9034	2.5838	1.5015	4.9918	3.9691	2.8298	1.0925	1.0944	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.706	H1	C2	C7	123.815
C2	C4	H3	123.542	C2	C4	C5	113.418
C2	C7	H6	128.322	C2	C7	S8	111.675
H3	C4	C5	123.039	C4	C2	C7	112.479
C4	C5	S8	110.659	C4	C5	C12	128.291
C5	S8	C7	91.769	C5	C12	H9	109.453
C5	C12	H10	111.782	C5	C12	H11	111.782
H6	C7	S8	120.004	S8	C5	C12	121.050
H9	C12	H10	107.992	H9	C12	H11	107.992
H10	C12	H11	107.692

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

using model chemistry: B2PLYP/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	0.168
2	C	-0.126
3	H	0.162
4	C	-0.152
5	C	-0.146
6	H	0.195
7	C	-0.381
8	S	0.256
9	H	0.174
10	H	0.178
11	H	0.178
12	C	-0.505

	x	y	z
x	11.009	0.387	0.000
y	0.387	11.431	0.000
z	0.000	0.000	4.905

<r²>	177.830
(<r²>)^1/2	13.335

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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