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	hartrees
Energy at 0K	-594.861076
Energy at 298.15K	-594.872856
HF Energy	-594.861076
Nuclear repulsion energy	310.258708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3005	15.63
2	A	3099	2998	26.80
3	A	3081	2980	28.69
4	A	3073	2973	42.92
5	A	3062	2963	28.27
6	A	3051	2952	23.65
7	A	3032	2934	8.04
8	A	3029	2931	24.86
9	A	3022	2924	46.61
10	A	3017	2919	9.40
11	A	1505	1456	0.90
12	A	1499	1450	6.20
13	A	1491	1442	6.15
14	A	1489	1441	6.35
15	A	1485	1437	1.18
16	A	1413	1368	3.59
17	A	1378	1333	2.24
18	A	1358	1313	0.52
19	A	1329	1286	0.37
20	A	1298	1256	4.01
21	A	1285	1243	19.80
22	A	1236	1196	4.04
23	A	1198	1159	6.32
24	A	1153	1115	0.45
25	A	1102	1067	0.21
26	A	1073	1039	1.90
27	A	1037	1003	4.41
28	A	1025	992	0.42
29	A	976	945	1.93
30	A	950	919	1.88
31	A	896	867	0.72
32	A	865	837	1.66
33	A	843	815	1.56
34	A	677	655	2.00
35	A	620	600	3.50
36	A	528	511	0.58
37	A	458	443	0.13
38	A	410	396	0.59
39	A	283	274	0.97
40	A	249	241	0.13
41	A	233	225	0.10
42	A	93	90	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	-2.276	0.126	0.213
H2	-2.218	0.015	1.296
H3	-2.854	1.025	-0.015
H4	-2.824	-0.729	-0.185
S5	0.123	-1.298	-0.069
C6	1.676	-0.364	0.284
H7	2.503	-0.834	-0.244
H8	1.878	-0.409	1.353
C9	-0.886	0.230	-0.396
H10	-0.974	0.322	-1.480
C11	1.420	1.071	-0.177
H12	1.586	1.147	-1.253
H13	2.106	1.766	0.311
C14	-0.040	1.384	0.142
H15	-0.362	2.332	-0.295
H16	-0.177	1.456	1.225

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0904	1.0929	1.0901	2.8044	3.9832	4.8958	4.3408	1.5215	2.1449	3.8350	4.2551	4.6800	2.5669	2.9648	2.6836
H2	1.0904		1.7724	1.7646	3.0122	4.0418	5.0382	4.1186	2.1648	3.0579	4.0648	4.7171	4.7680	2.8197	3.3682	2.5000
H3	1.0929	1.7724		1.7623	3.7769	4.7478	5.6749	5.1301	2.1568	2.4852	4.2773	4.6108	5.0255	2.8412	2.8281	2.9817
H4	1.0901	1.7646	1.7623		3.0037	4.5389	5.3278	4.9572	2.1722	2.4907	4.6097	4.9094	5.5472	3.5100	3.9296	3.7106
S5	2.8044	3.0122	3.7769	3.0037		1.8463	2.4306	2.4278	1.8602	2.4126	2.7034	3.0855	3.6698	2.6956	3.6696	3.0580
C6	3.9832	4.0418	4.7478	4.5389	1.8463		1.0877	1.0892	2.7166	3.2567	1.5293	2.1578	2.1737	2.4539	3.4290	2.7625
H7	4.8958	5.0382	5.6749	5.3278	2.4306	1.0877		1.7675	3.5551	3.8669	2.1929	2.4055	2.6889	3.3965	4.2702	3.8187
H8	4.3408	4.1186	5.1301	4.9572	2.4278	1.0892	1.7675		3.3329	4.0861	2.1775	3.0499	2.4225	2.8912	3.9043	2.7776
C9	1.5215	2.1648	2.1568	2.1722	1.8602	2.7166	3.5551	3.3329		1.0912	2.4645	2.7720	3.4369	1.5290	2.1691	2.1529
H10	2.1449	3.0579	2.4852	2.4907	2.4126	3.2567	3.8669	4.0861	1.0912		2.8269	2.6986	3.8444	2.1521	2.4124	3.0393
C11	3.8350	4.0648	4.2773	4.6097	2.7034	1.5293	2.1929	2.1775	2.4645	2.8269		1.0921	1.0915	1.5267	2.1859	2.1589
H12	4.2551	4.7171	4.6108	4.9094	3.0855	2.1578	2.4055	3.0499	2.7720	2.6986	1.0921		1.7615	2.1555	2.4730	3.0564
H13	4.6800	4.7680	5.0255	5.5472	3.6698	2.1737	2.6889	2.4225	3.4369	3.8444	1.0915	1.7615		2.1861	2.6031	2.4778
C14	2.5669	2.8197	2.8412	3.5100	2.6956	2.4539	3.3965	2.8912	1.5290	2.1521	1.5267	2.1555	2.1861		1.0923	1.0935
H15	2.9648	3.3682	2.8281	3.9296	3.6696	3.4290	4.2702	3.9043	2.1691	2.4124	2.1859	2.4730	2.6031	1.0923		1.7634
H16	2.6836	2.5000	2.9817	3.7106	3.0580	2.7625	3.8187	2.7776	2.1529	3.0393	2.1589	3.0564	2.4778	1.0935	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.660	C1	C9	H10	109.257
C1	C9	C14	114.587	H2	C1	H3	108.551
H2	C1	H4	108.052	H2	C1	C9	110.879
H3	C1	H4	107.664	H3	C1	C9	110.091
H4	C1	C9	111.491	S5	C6	H7	109.126
S5	C6	H8	108.847	S5	C6	C11	106.046
S5	C9	H10	106.742	S5	C9	C14	104.954
C6	S5	C9	94.265	C6	C11	H12	109.674
C6	C11	H13	110.964	C6	C11	C14	106.829
H7	C6	H8	108.562	H7	C6	C11	112.753
H8	C6	C11	111.408	C9	C14	C11	107.512
C9	C14	H15	110.572	C9	C14	H16	109.231
H10	C9	C14	109.297	C11	C14	H15	112.088
C11	C14	H16	109.857	H12	C11	H13	107.548
H12	C11	C14	109.672	H13	C11	C14	112.152
H15	C14	H16	107.562

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: B3LYP/aug-cc-pVTZ

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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All results from a given calculation for C5H10S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)