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	hartrees
Energy at 0K	-593.560258
Energy at 298.15K	-593.572269
HF Energy	-592.733031
Nuclear repulsion energy	314.153680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3014	12.87
2	A	3168	3010	25.92
3	A	3161	3004	22.01
4	A	3158	3001	13.76
5	A	3139	2983	17.10
6	A	3107	2953	19.04
7	A	3100	2946	47.78
8	A	3087	2933	27.32
9	A	3077	2924	7.67
10	A	3073	2921	20.30
11	A	1550	1473	8.25
12	A	1544	1467	1.10
13	A	1529	1453	8.39
14	A	1524	1448	4.32
15	A	1516	1440	6.29
16	A	1448	1376	13.28
17	A	1399	1329	4.57
18	A	1366	1298	2.39
19	A	1351	1283	1.98
20	A	1330	1264	12.15
21	A	1300	1235	15.11
22	A	1262	1200	3.32
23	A	1209	1149	2.64
24	A	1156	1099	0.76
25	A	1109	1054	2.46
26	A	1103	1048	0.64
27	A	1066	1013	0.39
28	A	1024	973	2.46
29	A	992	942	0.18
30	A	958	911	0.40
31	A	932	886	5.07
32	A	884	840	1.06
33	A	828	787	1.47
34	A	747	709	4.39
35	A	720	684	1.70
36	A	628	597	1.32
37	A	502	477	0.15
38	A	390	371	0.09
39	A	358	341	0.12
40	A	249	237	0.08
41	A	194	184	0.17
42	A	116	110	2.07

Atom	x (Å)	y (Å)	z (Å)
S1	-1.458	-0.430	-0.262
C2	1.839	-0.321	-0.836
H3	1.141	-0.243	-1.674
H4	2.609	0.447	-0.956
H5	2.325	-1.298	-0.899
C6	-0.034	-1.156	0.640
H7	0.205	-2.126	0.197
H8	-0.305	-1.298	1.689
C9	1.121	-0.162	0.501
H10	1.833	-0.322	1.320
C11	-0.715	1.245	-0.319
H12	-1.467	1.976	-0.015
H13	-0.398	1.469	-1.340
C14	0.469	1.213	0.644
H15	0.115	1.344	1.672
H16	1.178	2.019	0.423

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3482	2.9634	4.2176	3.9327	1.8352	2.4184	2.4268	2.7023	3.6530	1.8332	2.4188	2.4269	2.6896	3.0592	3.6627
C2	3.3482		1.0935	1.0938	1.0935	2.5268	2.6455	3.4538	1.5257	2.1566	3.0405	4.1083	2.9089	2.5335	3.4692	2.7381
H3	2.9634	1.0935		1.7737	1.7655	2.7512	2.8152	3.8098	2.1762	3.0745	2.7378	3.8045	2.3258	2.8182	3.8426	3.0847
H4	4.2176	1.0938	1.7737		1.7695	3.4786	3.7057	4.3049	2.1697	2.5252	3.4775	4.4535	3.1989	2.7792	3.7326	2.5339
H5	3.9327	1.0935	1.7655	1.7695		2.8199	2.5263	3.6894	2.1675	2.4741	4.0060	5.0871	3.9072	3.4827	4.2983	3.7508
C6	1.8352	2.5268	2.7512	3.4786	2.8199		1.0928	1.0926	1.5293	2.1547	2.6735	3.5056	3.3077	2.4214	2.7081	3.4049
H7	2.4184	2.6455	2.8152	3.7057	2.5263	1.0928		1.7804	2.1878	2.6773	3.5320	4.4342	3.9556	3.3789	3.7711	4.2636
H8	2.4268	3.4538	3.8098	4.3049	3.6894	1.0926	1.7804		2.1759	2.3788	3.2662	3.8695	4.1034	2.8279	2.6751	3.8476
C9	2.7023	1.5257	2.1762	2.1697	2.1675	1.5293	2.1878	2.1759		1.0976	2.4545	3.3963	2.8906	1.5287	2.1573	2.1836
H10	3.6530	2.1566	3.0745	2.5252	2.4741	2.1547	2.6773	2.3788	1.0976		3.4113	4.2370	3.9066	2.1617	2.4190	2.5911
C11	1.8332	3.0405	2.7378	3.4775	4.0060	2.6735	3.5320	3.2662	2.4545	3.4113		1.0914	1.0922	1.5268	2.1590	2.1760
H12	2.4188	4.1083	3.8045	4.4535	5.0871	3.5056	4.4342	3.8695	3.3963	4.2370	1.0914		1.7760	2.1828	2.3969	2.6812
H13	2.4269	2.9089	2.3258	3.1989	3.9072	3.3077	3.9556	4.1034	2.8906	3.9066	1.0922	1.7760		2.1801	3.0575	2.4282
C14	2.6896	2.5335	2.8182	2.7792	3.4827	2.4214	3.3789	2.8279	1.5287	2.1617	1.5268	2.1828	2.1801		1.0954	1.0957
H15	3.0592	3.4692	3.8426	3.7326	4.2983	2.7081	3.7711	2.6751	2.1573	2.4190	2.1590	2.3969	3.0575	1.0954		1.7736
H16	3.6627	2.7381	3.0847	2.5339	3.7508	3.4049	4.2636	3.8476	2.1836	2.5911	2.1760	2.6812	2.4282	1.0957	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.707	S1	C6	H8	109.330
S1	C6	C9	106.513	S1	C11	H12	108.938
S1	C11	H13	109.493	S1	C11	C14	105.987
C2	C9	C6	111.601	C2	C9	H10	109.511
C2	C9	C14	112.087	H3	C2	H4	108.369
H3	C2	H5	107.661	H3	C2	C9	111.305
H4	C2	H5	107.996	H4	C2	C9	110.772
H5	C2	C9	110.612	C6	S1	C11	93.571
C6	C9	H10	109.107	C6	C9	C14	104.709
H7	C6	H8	109.111	H7	C6	C9	112.022
H8	C6	C9	111.076	C9	C14	C11	106.891
C9	C14	H15	109.486	C9	C14	H16	111.552
H10	C9	C14	109.703	C11	C14	H15	109.746
C11	C14	H16	111.069	H12	C11	H13	108.846
H12	C11	C14	111.883	H13	C11	C14	111.616
H15	C14	H16	108.087

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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