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	hartrees
Energy at 0K	-593.689931
Energy at 298.15K	-593.701914
HF Energy	-592.708195
Nuclear repulsion energy	314.773476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3023	9.83
2	A	3197	3020	11.52
3	A	3192	3015	14.91
4	A	3187	3010	4.74
5	A	3166	2990	11.44
6	A	3133	2959	13.83
7	A	3124	2951	28.56
8	A	3111	2938	20.35
9	A	3102	2930	3.98
10	A	3101	2929	14.97
11	A	1538	1453	5.27
12	A	1529	1444	1.31
13	A	1517	1433	5.19
14	A	1507	1424	1.89
15	A	1499	1415	4.18
16	A	1429	1349	9.85
17	A	1385	1308	4.77
18	A	1352	1277	1.09
19	A	1330	1257	2.95
20	A	1310	1237	5.06
21	A	1269	1198	9.02
22	A	1246	1176	6.89
23	A	1197	1130	1.69
24	A	1145	1081	0.23
25	A	1093	1032	0.65
26	A	1084	1024	0.73
27	A	1057	998	0.33
28	A	1017	960	1.63
29	A	981	926	0.38
30	A	954	901	0.24
31	A	916	865	2.36
32	A	871	823	1.03
33	A	827	781	1.31
34	A	744	703	4.43
35	A	719	680	1.89
36	A	620	586	1.27
37	A	498	471	0.09
38	A	381	360	0.12
39	A	350	331	0.11
40	A	250	236	0.10
41	A	198	187	0.20
42	A	125	118	2.48

Atom	x (Å)	y (Å)	z (Å)
S1	-1.449	-0.434	-0.264
C2	1.837	-0.319	-0.837
H3	1.134	-0.257	-1.670
H4	2.595	0.456	-0.970
H5	2.334	-1.289	-0.896
C6	-0.033	-1.153	0.645
H7	0.202	-2.129	0.216
H8	-0.310	-1.288	1.692
C9	1.121	-0.159	0.501
H10	1.837	-0.318	1.314
C11	-0.721	1.242	-0.319
H12	-1.477	1.970	-0.024
H13	-0.406	1.467	-1.339
C14	0.465	1.216	0.644
H15	0.103	1.341	1.668
H16	1.165	2.028	0.430

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3379	2.9456	4.2011	3.9293	1.8299	2.4140	2.4197	2.6957	3.6470	1.8286	2.4160	2.4206	2.6858	3.0488	3.6581
C2	3.3379		1.0915	1.0920	1.0917	2.5285	2.6572	3.4566	1.5265	2.1514	3.0417	4.1091	2.9107	2.5364	3.4701	2.7509
H3	2.9456	1.0915		1.7708	1.7615	2.7427	2.8153	3.8009	2.1730	3.0658	2.7410	3.8058	2.3353	2.8233	3.8417	3.1040
H4	4.2011	1.0920	1.7708		1.7662	3.4797	3.7170	4.3090	2.1715	2.5279	3.4703	4.4468	3.1886	2.7785	3.7357	2.5452
H5	3.9293	1.0917	1.7615	1.7662		2.8278	2.5469	3.6995	2.1682	2.4645	4.0093	5.0896	3.9114	3.4843	4.2979	3.7591
C6	1.8299	2.5285	2.7427	3.4797	2.8278		1.0911	1.0913	1.5305	2.1544	2.6727	3.5051	3.3080	2.4214	2.6999	3.4068
H7	2.4140	2.6572	2.8153	3.7170	2.5469	1.0911		1.7739	2.1924	2.6749	3.5360	4.4355	3.9646	3.3824	3.7630	4.2726
H8	2.4197	3.4566	3.8009	4.3090	3.6995	1.0913	1.7739		2.1774	2.3855	3.2588	3.8630	4.0975	2.8233	2.6620	3.8429
C9	2.6957	1.5265	2.1730	2.1715	2.1682	1.5305	2.1924	2.1774		1.0947	2.4557	3.3995	2.8914	1.5300	2.1561	2.1887
H10	3.6470	2.1514	3.0658	2.5279	2.4645	2.1544	2.6749	2.3855	1.0947		3.4128	4.2436	3.9057	2.1644	2.4263	2.5960
C11	1.8286	3.0417	2.7410	3.4703	4.0093	2.6727	3.5360	3.2588	2.4557	3.4128		1.0898	1.0907	1.5286	2.1538	2.1768
H12	2.4160	4.1091	3.8058	4.4468	5.0896	3.5051	4.4355	3.8630	3.3995	4.2436	1.0898		1.7690	2.1881	2.3989	2.6820
H13	2.4206	2.9107	2.3353	3.1886	3.9114	3.3080	3.9646	4.0975	2.8914	3.9057	1.0907	1.7690		2.1803	3.0522	2.4316
C14	2.6858	2.5364	2.8233	2.7785	3.4843	2.4214	3.3824	2.8233	1.5300	2.1644	1.5286	2.1881	2.1803		1.0934	1.0933
H15	3.0488	3.4701	3.8417	3.7357	4.2979	2.6999	3.7630	2.6620	2.1561	2.4263	2.1538	2.3989	3.0522	1.0934		1.7699
H16	3.6581	2.7509	3.1040	2.5452	3.7591	3.4068	4.2726	3.8429	2.1887	2.5960	2.1768	2.6820	2.4316	1.0933	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.822	S1	C6	H8	109.236
S1	C6	C9	106.341	S1	C11	H12	109.120
S1	C11	H13	109.411	S1	C11	C14	105.913
C2	C9	C6	111.608	C2	C9	H10	109.206
C2	C9	C14	112.161	H3	C2	H4	108.388
H3	C2	H5	107.585	H3	C2	C9	111.107
H4	C2	H5	107.960	H4	C2	C9	110.955
H5	C2	C9	110.714	C6	S1	C11	93.864
C6	C9	H10	109.175	C6	C9	C14	104.595
H7	C6	H8	108.743	H7	C6	C9	112.420
H8	C6	C9	111.196	C9	C14	C11	106.812
C9	C14	H15	109.421	C9	C14	H16	112.018
H10	C9	C14	109.995	C11	C14	H15	109.331
C11	C14	H16	111.159	H12	C11	H13	108.447
H12	C11	C14	112.284	H13	C11	C14	111.599
H15	C14	H16	108.070

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

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

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