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	hartrees
Energy at 0K	-593.492391
Energy at 298.15K	-593.504449
HF Energy	-592.677218
Nuclear repulsion energy	314.423539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3016	14.34
2	A	3197	3012	17.30
3	A	3190	3006	22.27
4	A	3187	3003	8.27
5	A	3163	2980	16.81
6	A	3137	2956	16.87
7	A	3128	2948	33.23
8	A	3110	2931	27.56
9	A	3103	2924	17.25
10	A	3101	2921	6.16
11	A	1575	1484	6.26
12	A	1569	1478	1.29
13	A	1556	1466	5.89
14	A	1550	1460	3.67
15	A	1541	1452	4.73
16	A	1471	1386	10.81
17	A	1422	1339	4.79
18	A	1389	1308	0.93
19	A	1369	1290	2.64
20	A	1346	1268	6.92
21	A	1313	1237	14.32
22	A	1279	1205	3.04
23	A	1225	1155	2.61
24	A	1173	1105	0.20
25	A	1122	1057	1.34
26	A	1115	1051	0.77
27	A	1082	1019	0.37
28	A	1035	976	1.61
29	A	1004	946	0.31
30	A	971	914	0.34
31	A	942	888	2.78
32	A	893	842	0.99
33	A	836	788	1.37
34	A	757	714	4.17
35	A	729	687	1.79
36	A	637	600	1.23
37	A	509	480	0.14
38	A	394	371	0.09
39	A	363	342	0.09
40	A	251	237	0.10
41	A	201	190	0.22
42	A	122	115	2.62

Atom	x (Å)	y (Å)	z (Å)
S1	-1.455	-0.439	-0.262
C2	1.855	-0.316	-0.827
H3	1.163	-0.260	-1.672
H4	2.614	0.462	-0.950
H5	2.357	-1.287	-0.874
C6	-0.031	-1.153	0.637
H7	0.216	-2.127	0.206
H8	-0.297	-1.297	1.688
C9	1.119	-0.154	0.499
H10	1.829	-0.311	1.321
C11	-0.732	1.239	-0.317
H12	-1.485	1.970	-0.012
H13	-0.422	1.474	-1.338
C14	0.462	1.219	0.635
H15	0.111	1.354	1.664
H16	1.161	2.032	0.409

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3601	2.9795	4.2240	3.9530	1.8296	2.4209	2.4251	2.6998	3.6485	1.8281	2.4215	2.4258	2.6885	3.0625	3.6608
C2	3.3601		1.0932	1.0943	1.0940	2.5298	2.6520	3.4519	1.5250	2.1484	3.0615	4.1283	2.9413	2.5367	3.4694	2.7429
H3	2.9795	1.0932		1.7743	1.7653	2.7487	2.8123	3.8074	2.1742	3.0669	2.7714	3.8398	2.3739	2.8292	3.8530	3.0965
H4	4.2240	1.0943	1.7743		1.7697	3.4817	3.7138	4.3039	2.1709	2.5241	3.4930	4.4667	3.2236	2.7776	3.7271	2.5340
H5	3.9530	1.0940	1.7653	1.7697		2.8286	2.5409	3.6880	2.1674	2.4589	4.0294	5.1096	3.9451	3.4851	4.2962	3.7536
C6	1.8296	2.5298	2.7487	3.4817	2.8286		1.0934	1.0934	1.5296	2.1535	2.6694	3.5053	3.3101	2.4227	2.7131	3.4083
H7	2.4209	2.6520	2.8123	3.7138	2.5409	1.0934		1.7742	2.1897	2.6733	3.5362	4.4410	3.9699	3.3825	3.7757	4.2700
H8	2.4251	3.4519	3.8074	4.3039	3.6880	1.0934	1.7742		2.1736	2.3720	3.2623	3.8695	4.1051	2.8310	2.6824	3.8525
C9	2.6998	1.5250	2.1742	2.1709	2.1674	1.5296	2.1897	2.1736		1.0975	2.4570	3.3993	2.8988	1.5287	2.1562	2.1884
H10	3.6485	2.1484	3.0669	2.5241	2.4589	2.1535	2.6733	2.3720	1.0975		3.4130	4.2384	3.9150	2.1638	2.4171	2.6013
C11	1.8281	3.0615	2.7714	3.4930	4.0294	2.6694	3.5362	3.2623	2.4570	3.4130		1.0921	1.0927	1.5272	2.1562	2.1774
H12	2.4215	4.1283	3.8398	4.4667	5.1096	3.5053	4.4410	3.8695	3.3993	4.2384	1.0921		1.7700	2.1845	2.3951	2.6803
H13	2.4258	2.9413	2.3739	3.2236	3.9451	3.3101	3.9699	4.1051	2.8988	3.9150	1.0927	1.7700		2.1769	3.0515	2.4231
C14	2.6885	2.5367	2.8292	2.7776	3.4851	2.4227	3.3825	2.8310	1.5287	2.1638	1.5272	2.1845	2.1769		1.0957	1.0958
H15	3.0625	3.4694	3.8530	3.7271	4.2962	2.7131	3.7757	2.6824	2.1562	2.4171	2.1562	2.3951	3.0515	1.0957		1.7710
H16	3.6608	2.7429	3.0965	2.5340	3.7536	3.4083	4.2700	3.8525	2.1884	2.6013	2.1774	2.6803	2.4231	1.0958	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.231	S1	C6	H8	109.543
S1	C6	C9	106.630	S1	C11	H12	109.443
S1	C11	H13	109.731	S1	C11	C14	106.157
C2	C9	C6	111.825	C2	C9	H10	108.928
C2	C9	C14	112.341	H3	C2	H4	108.408
H3	C2	H5	107.633	H3	C2	C9	111.217
H4	C2	H5	107.944	H4	C2	C9	110.883
H5	C2	C9	110.627	C6	S1	C11	93.741
C6	C9	H10	109.002	C6	C9	C14	104.777
H7	C6	H8	108.452	H7	C6	C9	112.123
H8	C6	C9	110.825	C9	C14	C11	107.034
C9	C14	H15	109.384	C9	C14	H16	111.936
H10	C9	C14	109.872	C11	C14	H15	109.487
C11	C14	H16	111.157	H12	C11	H13	108.222
H12	C11	C14	111.957	H13	C11	C14	111.304
H15	C14	H16	107.824

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H10S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)