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	hartrees
Energy at 0K	-593.556992
Energy at 298.15K	-593.568872
HF Energy	-592.709923
Nuclear repulsion energy	310.125915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3035	18.41
2	A	3171	3021	18.59
3	A	3171	3020	17.60
4	A	3154	3004	20.27
5	A	3143	2993	20.45
6	A	3100	2953	30.40
7	A	3089	2942	21.75
8	A	3087	2940	16.45
9	A	3076	2930	37.63
10	A	3073	2927	9.10
11	A	1496	1425	1.88
12	A	1493	1422	4.19
13	A	1484	1414	5.11
14	A	1474	1404	4.68
15	A	1470	1400	3.03
16	A	1404	1337	2.83
17	A	1379	1313	1.38
18	A	1355	1290	0.42
19	A	1313	1251	0.23
20	A	1300	1238	3.66
21	A	1284	1223	20.25
22	A	1240	1181	4.13
23	A	1200	1143	7.10
24	A	1169	1114	0.50
25	A	1123	1070	0.33
26	A	1078	1026	1.70
27	A	1054	1003	0.83
28	A	1044	994	2.55
29	A	973	926	1.61
30	A	966	920	1.51
31	A	922	878	0.81
32	A	867	825	0.01
33	A	863	822	2.82
34	A	708	674	1.54
35	A	652	621	2.02
36	A	528	503	0.53
37	A	460	438	0.04
38	A	415	395	0.43
39	A	291	277	0.70
40	A	269	257	0.18
41	A	257	245	0.15
42	A	86	82	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.267	0.133	0.223
H2	-2.187	0.008	1.315
H3	-2.845	1.051	0.010
H4	-2.830	-0.724	-0.181
S5	0.116	-1.297	-0.081
C6	1.656	-0.369	0.311
H7	2.512	-0.861	-0.178
H8	1.824	-0.378	1.402
C9	-0.878	0.233	-0.403
H10	-0.975	0.341	-1.499
C11	1.426	1.060	-0.193
H12	1.569	1.095	-1.288
H13	2.138	1.767	0.269
C14	-0.030	1.387	0.142
H15	-0.358	2.351	-0.286
H16	-0.155	1.441	1.241

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1026	1.1046	1.1023	2.7961	3.9561	4.8974	4.2878	1.5269	2.1628	3.8304	4.2338	4.6979	2.5661	2.9697	2.6843
H2	1.1026		1.7951	1.7858	2.9928	3.9901	5.0065	4.0302	2.1718	3.0824	4.0545	4.6979	4.7846	2.8167	3.3762	2.4876
H3	1.1046	1.7951		1.7845	3.7799	4.7290	5.6904	5.0766	2.1701	2.5058	4.2759	4.6013	5.0401	2.8383	2.8215	2.9832
H4	1.1023	1.7858	1.7845		3.0035	4.5274	5.3438	4.9281	2.1854	2.5125	4.6153	4.8878	5.5754	3.5222	3.9463	3.7234
S5	2.7961	2.9928	3.7799	3.0035		1.8405	2.4370	2.4410	1.8527	2.4262	2.6997	3.0489	3.6877	2.6981	3.6848	3.0524
C6	3.9561	3.9901	4.7290	4.5274	1.8405		1.1018	1.1035	2.7004	3.2716	1.5330	2.1701	2.1900	2.4404	3.4370	2.7238
H7	4.8974	5.0065	5.6904	5.3438	2.4370	1.1018		1.7901	3.5684	3.9171	2.2068	2.4385	2.6920	3.4083	4.3087	3.7979
H8	4.2878	4.0302	5.0766	4.9281	2.4410	1.1035	1.7901		3.3057	4.0945	2.1845	3.0777	2.4466	2.8530	3.8808	2.6928
C9	1.5269	2.1718	2.1701	2.1854	1.8527	2.7004	3.5684	3.3057		1.1059	2.4571	2.7415	3.4492	1.5331	2.1841	2.1640
H10	2.1628	3.0824	2.5058	2.5125	2.4262	3.2716	3.9171	4.0945	1.1059		2.8264	2.6620	3.8529	2.1640	2.4270	3.0638
C11	3.8304	4.0545	4.2759	4.6153	2.6997	1.5330	2.2068	2.1845	2.4571	2.8264		1.1048	1.1038	1.5294	2.2044	2.1680
H12	4.2338	4.6979	4.6013	4.8878	3.0489	2.1701	2.4385	3.0777	2.7415	2.6620	1.1048		1.7879	2.1651	2.5091	3.0799
H13	4.6979	4.7846	5.0401	5.5754	3.6877	2.1900	2.6920	2.4466	3.4492	3.8529	1.1038	1.7879		2.2037	2.6227	2.5113
C14	2.5661	2.8167	2.8383	3.5222	2.6981	2.4404	3.4083	2.8530	1.5331	2.1640	1.5294	2.1651	2.2037		1.1046	1.1066
H15	2.9697	3.3762	2.8215	3.9463	3.6848	3.4370	4.3087	3.8808	2.1841	2.4270	2.2044	2.5091	2.6227	1.1046		1.7891
H16	2.6843	2.4876	2.9832	3.7234	3.0524	2.7238	3.7979	2.6928	2.1640	3.0638	2.1680	3.0799	2.5113	1.1066	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.295	C1	C9	H10	109.429
C1	C9	C14	113.989	H2	C1	H3	108.836
H2	C1	H4	108.172	H2	C1	C9	110.331
H3	C1	H4	107.920	H3	C1	C9	110.075
H4	C1	C9	111.425	S5	C6	H7	109.252
S5	C6	H8	109.457	S5	C6	C11	105.952
S5	C9	H10	107.483	S5	C9	C14	105.281
C6	S5	C9	93.970	C6	C11	H12	109.645
C6	C11	H13	111.269	C6	C11	C14	105.667
H7	C6	H8	108.527	H7	C6	C11	112.744
H8	C6	C11	110.848	C9	C14	C11	106.706
C9	C14	H15	110.750	C9	C14	H16	109.057
H10	C9	C14	109.104	C11	C14	H15	112.633
C11	C14	H16	109.626	H12	C11	H13	108.102
H12	C11	C14	109.501	H13	C11	C14	112.625
H15	C14	H16	108.024

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

using model chemistry: MP2/cc-pVDZ

States and conformations

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