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	hartrees
Energy at 0K	-593.774219
Energy at 298.15K	-593.786245
HF Energy	-592.733038
Nuclear repulsion energy	314.493024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3007	12.75
2	A	3171	3003	25.30
3	A	3164	2997	21.99
4	A	3162	2994	13.14
5	A	3142	2976	16.88
6	A	3110	2946	18.94
7	A	3103	2939	47.41
8	A	3090	2927	26.90
9	A	3081	2918	7.59
10	A	3077	2914	20.11
11	A	1550	1468	8.34
12	A	1545	1463	1.15
13	A	1530	1449	8.61
14	A	1524	1444	4.41
15	A	1517	1436	6.52
16	A	1449	1373	13.67
17	A	1400	1326	4.51
18	A	1368	1296	2.42
19	A	1352	1281	1.93
20	A	1332	1262	11.88
21	A	1302	1233	15.27
22	A	1264	1197	3.32
23	A	1211	1147	2.69
24	A	1158	1096	0.76
25	A	1111	1053	2.42
26	A	1105	1046	0.66
27	A	1068	1011	0.39
28	A	1026	972	2.53
29	A	994	941	0.19
30	A	961	910	0.37
31	A	933	884	5.18
32	A	885	839	1.08
33	A	831	787	1.48
34	A	748	708	4.40
35	A	722	683	1.64
36	A	629	596	1.37
37	A	504	477	0.16
38	A	392	371	0.09
39	A	360	341	0.12
40	A	251	238	0.09
41	A	194	184	0.17
42	A	117	111	2.05

Atom	x (Å)	y (Å)	z (Å)
S1	-1.456	-0.436	-0.261
C2	1.852	-0.315	-0.828
H3	1.157	-0.284	-1.671
H4	2.594	0.477	-0.964
H5	2.375	-1.274	-0.868
C6	-0.031	-1.156	0.634
H7	0.216	-2.124	0.192
H8	-0.297	-1.305	1.683
C9	1.120	-0.156	0.501
H10	1.828	-0.313	1.324
C11	-0.727	1.239	-0.320
H12	-1.480	1.970	-0.017
H13	-0.411	1.470	-1.339
C14	0.461	1.217	0.639
H15	0.104	1.348	1.666
H16	1.164	2.028	0.420

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3583	2.9730	4.2102	3.9681	1.8303	2.4193	2.4246	2.7004	3.6483	1.8277	2.4178	2.4265	2.6865	3.0546	3.6600
C2	3.3583		1.0925	1.0935	1.0932	2.5281	2.6443	3.4504	1.5259	2.1524	3.0539	4.1201	2.9270	2.5368	3.4701	2.7422
H3	2.9730	1.0925		1.7725	1.7626	2.7358	2.7828	3.7955	2.1759	3.0691	2.7744	3.8428	2.3762	2.8416	3.8611	3.1170
H4	4.2102	1.0935	1.7725		1.7675	3.4801	3.7093	4.3058	2.1727	2.5392	3.4675	4.4400	3.1863	2.7688	3.7248	2.5228
H5	3.9681	1.0932	1.7626	1.7675		2.8388	2.5510	3.6943	2.1678	2.4550	4.0300	5.1090	3.9387	3.4844	4.2957	3.7455
C6	1.8303	2.5281	2.7358	3.4801	2.8388		1.0926	1.0925	1.5303	2.1545	2.6708	3.5059	3.3069	2.4238	2.7119	3.4077
H7	2.4193	2.6443	2.7828	3.7093	2.5510	1.0926		1.7768	2.1876	2.6755	3.5311	4.4362	3.9574	3.3803	3.7739	4.2653
H8	2.4246	3.4504	3.7955	4.3058	3.6943	1.0925	1.7768		2.1735	2.3722	3.2668	3.8744	4.1049	2.8330	2.6832	3.8522
C9	2.7004	1.5259	2.1759	2.1727	2.1678	1.5303	2.1876	2.1735		1.0971	2.4562	3.3974	2.8938	1.5294	2.1566	2.1862
H10	3.6483	2.1524	3.0691	2.5392	2.4550	2.1545	2.6755	2.3722	1.0971		3.4121	4.2365	3.9097	2.1633	2.4182	2.5964
C11	1.8277	3.0539	2.7744	3.4675	4.0300	2.6708	3.5311	3.2668	2.4562	3.4121		1.0913	1.0919	1.5273	2.1561	2.1782
H12	2.4178	4.1201	3.8428	4.4400	5.1090	3.5059	4.4362	3.8744	3.3974	4.2365	1.0913		1.7721	2.1821	2.3932	2.6795
H13	2.4265	2.9270	2.3762	3.1863	3.9387	3.3069	3.9574	4.1049	2.8938	3.9097	1.0919	1.7721		2.1767	3.0518	2.4256
C14	2.6865	2.5368	2.8416	2.7688	3.4844	2.4238	3.3803	2.8330	1.5294	2.1633	1.5273	2.1821	2.1767		1.0951	1.0952
H15	3.0546	3.4701	3.8611	3.7248	4.2957	2.7119	3.7739	2.6832	2.1566	2.4182	2.1561	2.3932	3.0518	1.0951		1.7717
H16	3.6600	2.7422	3.1170	2.5228	3.7455	3.4077	4.2653	3.8522	2.1862	2.5964	2.1782	2.6795	2.4256	1.0952	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.106	S1	C6	H8	109.497
S1	C6	C9	106.603	S1	C11	H12	109.241
S1	C11	H13	109.845	S1	C11	C14	106.054
C2	C9	C6	111.632	C2	C9	H10	109.196
C2	C9	C14	112.256	H3	C2	H4	108.357
H3	C2	H5	107.502	H3	C2	C9	111.332
H4	C2	H5	107.855	H4	C2	C9	111.009
H5	C2	C9	110.642	C6	S1	C11	93.794
C6	C9	H10	109.066	C6	C9	C14	104.777
H7	C6	H8	108.807	H7	C6	C9	111.953
H8	C6	C9	110.825	C9	C14	C11	106.942
C9	C14	H15	109.404	C9	C14	H16	111.739
H10	C9	C14	109.808	C11	C14	H15	109.508
C11	C14	H16	111.253	H12	C11	H13	108.526
H12	C11	C14	111.805	H13	C11	C14	111.332
H15	C14	H16	107.976

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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