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	hartrees
Energy at 0K	-593.555968
Energy at 298.15K	-593.567927
HF Energy	-592.707503
Nuclear repulsion energy	312.758703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3032	16.41
2	A	3173	3023	19.48
3	A	3172	3021	20.26
4	A	3162	3011	10.48
5	A	3147	2997	14.76
6	A	3106	2959	14.88
7	A	3101	2954	57.16
8	A	3090	2943	20.40
9	A	3081	2935	9.38
10	A	3078	2932	18.79
11	A	1506	1434	4.56
12	A	1499	1428	1.23
13	A	1487	1416	5.38
14	A	1479	1408	2.51
15	A	1467	1398	4.11
16	A	1410	1343	8.06
17	A	1369	1304	3.68
18	A	1343	1279	0.41
19	A	1318	1256	2.42
20	A	1296	1234	4.39
21	A	1257	1197	8.76
22	A	1234	1175	8.11
23	A	1189	1132	1.18
24	A	1133	1079	0.16
25	A	1084	1033	0.56
26	A	1075	1024	0.68
27	A	1050	1000	0.32
28	A	1012	964	1.53
29	A	974	928	0.33
30	A	949	904	0.29
31	A	908	865	2.11
32	A	865	824	0.66
33	A	824	785	1.23
34	A	736	701	3.55
35	A	709	675	1.66
36	A	617	588	1.03
37	A	496	473	0.06
38	A	382	364	0.08
39	A	351	335	0.07
40	A	246	235	0.14
41	A	197	188	0.14
42	A	124	118	2.07

Atom	x (Å)	y (Å)	z (Å)
S1	-1.460	-0.439	-0.266
C2	1.844	-0.328	-0.843
H3	1.127	-0.281	-1.680
H4	2.604	0.459	-0.989
H5	2.352	-1.306	-0.893
C6	-0.032	-1.152	0.656
H7	0.206	-2.143	0.235
H8	-0.307	-1.278	1.717
C9	1.129	-0.157	0.501
H10	1.854	-0.314	1.321
C11	-0.726	1.250	-0.318
H12	-1.486	1.986	-0.014
H13	-0.413	1.481	-1.351
C14	0.473	1.225	0.640
H15	0.114	1.355	1.677
H16	1.180	2.044	0.417

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3558	2.9531	4.2246	3.9593	1.8427	2.4352	2.4423	2.7144	3.6762	1.8422	2.4388	2.4412	2.7063	3.0776	3.6878
C2	3.3558		1.1028	1.1035	1.1031	2.5393	2.6724	3.4763	1.5319	2.1642	3.0606	4.1391	2.9366	2.5478	3.4892	2.7666
H3	2.9531	1.1028		1.7905	1.7804	2.7501	2.8261	3.8202	2.1844	3.0880	2.7623	3.8400	2.3633	2.8422	3.8693	3.1313
H4	4.2246	1.1035	1.7905		1.7847	3.5003	3.7443	4.3373	2.1853	2.5486	3.4878	4.4739	3.2064	2.7900	3.7562	2.5532
H5	3.9593	1.1031	1.7804	1.7847		2.8477	2.5652	3.7263	2.1813	2.4765	4.0414	5.1324	3.9523	3.5052	4.3235	3.7828
C6	1.8427	2.5393	2.7501	3.5003	2.8477		1.1029	1.1033	1.5369	2.1685	2.6830	3.5233	3.3323	2.4302	2.7112	3.4263
H7	2.4352	2.6724	2.8261	3.7443	2.5652	1.1029		1.7914	2.2059	2.6907	3.5618	4.4699	4.0040	3.4029	3.7851	4.3026
H8	2.4423	3.4763	3.8202	4.3373	3.7263	1.1033	1.7914		2.1900	2.3987	3.2721	3.8786	4.1271	2.8340	2.6668	3.8641
C9	2.7144	1.5319	2.1844	2.1853	2.1813	1.5369	2.2059	2.1900		1.1060	2.4677	3.4203	2.9135	1.5365	2.1680	2.2032
H10	3.6762	2.1642	3.0880	2.5486	2.4765	2.1685	2.6907	2.3987	1.1060		3.4334	4.2700	3.9370	2.1776	2.4374	2.6137
C11	1.8422	3.0606	2.7623	3.4878	4.0414	2.6830	3.5618	3.2721	2.4677	3.4334		1.1016	1.1030	1.5345	2.1673	2.1916
H12	2.4388	4.1391	3.8400	4.4739	5.1324	3.5233	4.4699	3.8786	3.4203	4.2700	1.1016		1.7867	2.2009	2.4123	2.7013
H13	2.4412	2.9366	2.3633	3.2064	3.9523	3.3323	4.0040	4.1271	2.9135	3.9370	1.1030	1.7867		2.1935	3.0754	2.4454
C14	2.7063	2.5478	2.8422	2.7900	3.5052	2.4302	3.4029	2.8340	1.5365	2.1776	1.5345	2.2009	2.1935		1.1047	1.1046
H15	3.0776	3.4892	3.8693	3.7562	4.3235	2.7112	3.7851	2.6668	2.1680	2.4374	2.1673	2.4123	3.0754	1.1047		1.7875
H16	3.6878	2.7666	3.1313	2.5532	3.7828	3.4263	4.3026	3.8641	2.2032	2.6137	2.1916	2.7013	2.4454	1.1046	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.919	S1	C6	H8	109.419
S1	C6	C9	106.519	S1	C11	H12	109.282
S1	C11	H13	109.390	S1	C11	C14	106.178
C2	C9	C6	111.677	C2	C9	H10	109.190
C2	C9	C14	112.267	H3	C2	H4	108.487
H3	C2	H5	107.630	H3	C2	C9	110.961
H4	C2	H5	107.958	H4	C2	C9	110.983
H5	C2	C9	110.696	C6	S1	C11	93.454
C6	C9	H10	109.179	C6	C9	C14	104.506
H7	C6	H8	108.581	H7	C6	C9	112.319
H8	C6	C9	111.025	C9	C14	C11	106.943
C9	C14	H15	109.248	C9	C14	H16	112.030
H10	C9	C14	109.916	C11	C14	H15	109.328
C11	C14	H16	111.246	H12	C11	H13	108.278
H12	C11	C14	112.169	H13	C11	C14	111.495
H15	C14	H16	108.012

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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