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	hartrees
Energy at 0K	-593.538131
Energy at 298.15K	-593.550187
HF Energy	-592.693082
Nuclear repulsion energy	314.494600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3022	16.66
2	A	3222	3017	19.06
3	A	3218	3013	24.41
4	A	3212	3008	9.27
5	A	3191	2989	16.30
6	A	3157	2957	18.11
7	A	3150	2950	41.04
8	A	3136	2937	26.39
9	A	3126	2928	6.25
10	A	3124	2926	19.06
11	A	1569	1469	4.96
12	A	1562	1463	1.20
13	A	1551	1453	4.56
14	A	1544	1446	2.90
15	A	1533	1435	3.30
16	A	1464	1371	7.97
17	A	1416	1326	5.01
18	A	1385	1297	0.49
19	A	1365	1278	3.84
20	A	1342	1257	6.74
21	A	1308	1225	14.03
22	A	1275	1194	3.24
23	A	1222	1145	2.01
24	A	1170	1095	0.21
25	A	1118	1047	1.11
26	A	1112	1041	0.60
27	A	1077	1009	0.28
28	A	1033	967	1.17
29	A	1000	936	0.23
30	A	968	906	0.28
31	A	938	879	2.05
32	A	890	833	0.83
33	A	834	781	1.00
34	A	755	707	3.71
35	A	728	682	1.62
36	A	634	593	1.01
37	A	507	474	0.12
38	A	390	365	0.06
39	A	359	337	0.09
40	A	250	234	0.09
41	A	200	187	0.20
42	A	121	113	2.41

Atom	x (Å)	y (Å)	z (Å)
S1	-1.458	-0.436	-0.261
C2	1.856	-0.317	-0.827
H3	1.166	-0.259	-1.668
H4	2.612	0.460	-0.948
H5	2.356	-1.284	-0.874
C6	-0.032	-1.155	0.634
H7	0.215	-2.123	0.199
H8	-0.295	-1.303	1.681
C9	1.120	-0.156	0.499
H10	1.826	-0.315	1.319
C11	-0.729	1.240	-0.318
H12	-1.477	1.971	-0.017
H13	-0.415	1.471	-1.335
C14	0.463	1.218	0.637
H15	0.111	1.350	1.661
H16	1.161	2.028	0.413

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3644	2.9832	4.2238	3.9550	1.8310	2.4197	2.4239	2.7025	3.6467	1.8291	2.4198	2.4244	2.6901	3.0582	3.6590
C2	3.3644		1.0895	1.0902	1.0899	2.5301	2.6478	3.4483	1.5253	2.1462	3.0604	4.1232	2.9349	2.5373	3.4665	2.7415
H3	2.9832	1.0895		1.7681	1.7595	2.7455	2.8046	3.8003	2.1705	3.0598	2.7687	3.8329	2.3681	2.8268	3.8462	3.0925
H4	4.2238	1.0902	1.7681		1.7640	3.4782	3.7059	4.2975	2.1679	2.5211	3.4882	4.4577	3.2151	2.7752	3.7223	2.5326
H5	3.9550	1.0899	1.7595	1.7640		2.8269	2.5378	3.6819	2.1645	2.4553	4.0246	5.1012	3.9348	3.4821	4.2903	3.7483
C6	1.8310	2.5301	2.7455	3.4782	2.8269		1.0896	1.0897	1.5303	2.1510	2.6698	3.5048	3.3043	2.4244	2.7116	3.4060
H7	2.4197	2.6478	2.8046	3.7059	2.5378	1.0896		1.7690	2.1860	2.6686	3.5311	4.4351	3.9581	3.3792	3.7702	4.2627
H8	2.4239	3.4483	3.8003	4.2975	3.6819	1.0897	1.7690		2.1710	2.3679	3.2632	3.8724	4.0991	2.8323	2.6840	3.8497
C9	2.7025	1.5253	2.1705	2.1679	2.1645	1.5303	2.1860	2.1710		1.0936	2.4567	3.3964	2.8929	1.5295	2.1536	2.1859
H10	3.6467	2.1462	3.0598	2.5211	2.4553	2.1510	2.6686	2.3679	1.0936		3.4095	4.2333	3.9060	2.1618	2.4147	2.5980
C11	1.8291	3.0604	2.7687	3.4882	4.0246	2.6698	3.5311	3.2632	2.4567	3.4095		1.0883	1.0892	1.5273	2.1530	2.1743
H12	2.4198	4.1232	3.8329	4.4577	5.1012	3.5048	4.4351	3.8724	3.3964	4.2333	1.0883		1.7649	2.1815	2.3926	2.6739
H13	2.4244	2.9349	2.3681	3.2151	3.9348	3.3043	3.9581	4.0991	2.8929	3.9060	1.0892	1.7649		2.1732	3.0448	2.4190
C14	2.6901	2.5373	2.8268	2.7752	3.4821	2.4244	3.3792	2.8323	1.5295	2.1618	1.5273	2.1815	2.1732		1.0919	1.0918
H15	3.0582	3.4665	3.8462	3.7223	4.2903	2.7116	3.7702	2.6840	2.1536	2.4147	2.1530	2.3926	3.0448	1.0919		1.7665
H16	3.6590	2.7415	3.0925	2.5326	3.7483	3.4060	4.2627	3.8497	2.1859	2.5980	2.1743	2.6739	2.4190	1.0918	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.246	S1	C6	H8	109.548
S1	C6	C9	106.685	S1	C11	H12	109.444
S1	C11	H13	109.738	S1	C11	C14	106.197
C2	C9	C6	111.787	C2	C9	H10	108.954
C2	C9	C14	112.318	H3	C2	H4	108.420
H3	C2	H5	107.676	H3	C2	C9	111.121
H4	C2	H5	108.025	H4	C2	C9	110.862
H5	C2	C9	110.614	C6	S1	C11	93.680
C6	C9	H10	108.986	C6	C9	C14	104.812
H7	C6	H8	108.528	H7	C6	C9	112.003
H8	C6	C9	110.794	C9	C14	C11	106.966
C9	C14	H15	109.352	C9	C14	H16	111.925
H10	C9	C14	109.889	C11	C14	H15	109.445
C11	C14	H16	111.139	H12	C11	H13	108.291
H12	C11	C14	111.936	H13	C11	C14	111.208
H15	C14	H16	107.989

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

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

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: MP2/6-31G**

States and conformations

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