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	hartrees
Energy at 0K	-43.537534
Energy at 298.15K	-43.549299
HF Energy	-43.076481
Nuclear repulsion energy	133.685565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3063	37.27
2	A	3162	3055	25.30
3	A	3131	3025	58.73
4	A	3125	3020	62.73
5	A	3120	3015	19.80
6	A	3084	2980	23.47
7	A	3078	2974	90.52
8	A	3063	2960	33.51
9	A	3044	2941	29.26
10	A	3024	2923	38.12
11	A	1531	1480	4.36
12	A	1524	1473	4.26
13	A	1514	1463	5.67
14	A	1502	1451	1.96
15	A	1500	1449	5.29
16	A	1451	1402	9.21
17	A	1397	1350	3.07
18	A	1377	1331	9.79
19	A	1356	1310	5.19
20	A	1331	1286	17.14
21	A	1298	1254	8.68
22	A	1255	1213	1.48
23	A	1198	1158	3.05
24	A	1149	1110	0.05
25	A	1095	1058	2.01
26	A	1079	1043	0.65
27	A	1065	1029	0.91
28	A	1009	975	2.90
29	A	987	954	0.30
30	A	948	916	2.71
31	A	927	896	4.84
32	A	882	852	1.45
33	A	791	765	2.13
34	A	702	678	5.10
35	A	653	631	2.91
36	A	588	568	0.44
37	A	480	464	0.11
38	A	371	359	0.13
39	A	349	337	0.19
40	A	221	213	0.13
41	A	174	168	0.15
42	A	111	107	2.24

Atom	x (Å)	y (Å)	z (Å)
S1	-1.540	-0.450	-0.264
C2	1.927	-0.341	-0.852
H3	1.234	-0.279	-1.717
H4	2.706	0.446	-0.966
H5	2.429	-1.332	-0.886
C6	-0.015	-1.202	0.654
H7	0.227	-2.175	0.182
H8	-0.287	-1.347	1.720
C9	1.160	-0.166	0.507
H10	1.878	-0.324	1.347
C11	-0.743	1.310	-0.317
H12	-1.499	2.041	0.034
H13	-0.448	1.536	-1.361
C14	0.504	1.258	0.642
H15	0.172	1.412	1.693
H16	1.234	2.055	0.376

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.5187	3.1358	4.3956	4.1139	1.9329	2.5101	2.5122	2.8229	3.7809	1.9323	2.5083	2.5176	2.8137	3.1984	3.7924
C2	3.5187		1.1109	1.1125	1.1121	2.6043	2.7062	3.5398	1.5701	2.1993	3.1848	4.2656	3.0702	2.6104	3.5534	2.7797
H3	3.1358	1.1109		1.8048	1.7970	2.8344	2.8658	3.9071	2.2283	3.1313	2.8973	3.9892	2.5005	2.9088	3.9515	3.1353
H4	4.3956	1.1125	1.8048		1.8016	3.5696	3.7854	4.4028	2.2208	2.5743	3.6142	4.6067	3.3604	2.8448	3.7973	2.5601
H5	4.1139	1.1121	1.7970	1.8016		2.8924	2.5884	3.7649	2.2165	2.5119	4.1680	5.2590	4.0910	3.5715	4.3907	3.8074
C6	1.9329	2.6043	2.8344	3.5696	2.8924		1.1087	1.1092	1.5735	2.1984	2.7896	3.6195	3.4272	2.5143	2.8185	3.4991
H7	2.5101	2.7062	2.8658	3.7854	2.5884	1.1087		1.8211	2.2388	2.7401	3.6518	4.5578	4.0757	3.4751	3.8924	4.3525
H8	2.5122	3.5398	3.9071	4.4028	3.7649	1.1092	1.8211		2.2273	2.4236	3.3782	3.9729	4.2222	2.9281	2.7964	3.9612
C9	2.8229	1.5701	2.2283	2.2208	2.2165	1.5735	2.2388	2.2273		1.1158	2.5458	3.4880	2.9958	1.5742	2.2072	2.2260
H10	3.7809	2.1993	3.1313	2.5743	2.5119	2.1984	2.7401	2.4236	1.1158		3.5081	4.3265	4.0252	2.2109	2.4576	2.6484
C11	1.9323	3.1848	2.8973	3.6142	4.1680	2.7896	3.6518	3.3782	2.5458	3.5081		1.1081	1.1082	1.5739	2.2111	2.2242
H12	2.5083	4.2656	3.9892	4.6067	5.2590	3.6195	4.5578	3.9729	3.4880	4.3265	1.1081		1.8173	2.2347	2.4380	2.7551
H13	2.5176	3.0702	2.5005	3.3604	4.0910	3.4272	4.0757	4.2222	2.9958	4.0252	1.1082	1.8173		2.2348	3.1188	2.4735
C14	2.8137	2.6104	2.9088	2.8448	3.5715	2.5143	3.4751	2.9281	1.5742	2.2109	1.5739	2.2347	2.2348		1.1129	1.1130
H15	3.1984	3.5534	3.9515	3.7973	4.3907	2.8185	3.8924	2.7964	2.2072	2.4576	2.2111	2.4380	3.1188	1.1129		1.8099
H16	3.7924	2.7797	3.1353	2.5601	3.8074	3.4991	4.3525	3.9612	2.2260	2.6484	2.2242	2.7551	2.4735	1.1130	1.8099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.152	S1	C6	H8	108.272
S1	C6	C9	106.787	S1	C11	H12	108.089
S1	C11	H13	108.746	S1	C11	C14	106.291
C2	C9	C6	111.883	C2	C9	H10	108.757
C2	C9	C14	112.239	H3	C2	H4	108.536
H3	C2	H5	107.874	H3	C2	C9	111.280
H4	C2	H5	108.158	H4	C2	C9	110.603
H5	C2	C9	110.286	C6	S1	C11	92.393
C6	C9	H10	108.469	C6	C9	C14	106.025
H7	C6	H8	110.389	H7	C6	C9	112.002
H8	C6	C9	111.061	C9	C14	C11	107.934
C9	C14	H15	109.250	C9	C14	H16	110.689
H10	C9	C14	109.369	C11	C14	H15	109.568
C11	C14	H16	110.578	H12	C11	H13	110.160
H12	C11	C14	111.685	H13	C11	C14	111.690
H15	C14	H16	108.803

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

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

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