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	hartrees
Energy at 0K	-593.456969
Energy at 298.15K	-593.469015
HF Energy	-592.677242
Nuclear repulsion energy	314.052964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3017	13.94
2	A	3196	3013	18.21
3	A	3189	3007	22.39
4	A	3186	3004	8.53
5	A	3162	2981	16.92
6	A	3136	2957	16.88
7	A	3128	2949	33.33
8	A	3109	2932	27.88
9	A	3102	2925	17.31
10	A	3100	2923	6.16
11	A	1574	1484	6.17
12	A	1568	1479	1.28
13	A	1556	1467	5.65
14	A	1550	1461	3.82
15	A	1541	1453	4.50
16	A	1469	1386	10.55
17	A	1420	1339	4.90
18	A	1387	1308	0.86
19	A	1368	1290	2.74
20	A	1345	1268	7.01
21	A	1311	1237	14.47
22	A	1277	1205	2.99
23	A	1224	1154	2.57
24	A	1172	1105	0.20
25	A	1121	1057	1.36
26	A	1114	1051	0.72
27	A	1081	1019	0.37
28	A	1034	975	1.59
29	A	1003	946	0.30
30	A	969	914	0.34
31	A	942	889	2.74
32	A	893	842	0.98
33	A	835	787	1.36
34	A	756	713	4.20
35	A	728	687	1.86
36	A	636	600	1.19
37	A	508	479	0.13
38	A	393	371	0.09
39	A	362	341	0.10
40	A	249	235	0.10
41	A	201	189	0.22
42	A	121	114	2.63

Atom	x (Å)	y (Å)	z (Å)
S1	-1.458	-0.432	-0.262
C2	1.843	-0.320	-0.834
H3	1.147	-0.232	-1.674
H4	2.619	0.444	-0.947
H5	2.322	-1.302	-0.898
C6	-0.032	-1.156	0.639
H7	0.207	-2.128	0.199
H8	-0.302	-1.300	1.688
C9	1.120	-0.161	0.499
H10	1.833	-0.322	1.318
C11	-0.718	1.245	-0.317
H12	-1.470	1.978	-0.014
H13	-0.404	1.471	-1.338
C14	0.469	1.213	0.642
H15	0.117	1.345	1.671
H16	1.175	2.022	0.419

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3524	2.9695	4.2258	3.9304	1.8352	2.4209	2.4274	2.7022	3.6527	1.8338	2.4222	2.4269	2.6904	3.0619	3.6634
C2	3.3524		1.0941	1.0945	1.0942	2.5269	2.6486	3.4533	1.5243	2.1523	3.0460	4.1141	2.9168	2.5330	3.4680	2.7385
H3	2.9695	1.0941		1.7753	1.7680	2.7548	2.8256	3.8131	2.1735	3.0707	2.7391	3.8058	2.3272	2.8123	3.8385	3.0759
H4	4.2258	1.0945	1.7753		1.7716	3.4789	3.7078	4.3033	2.1684	2.5171	3.4892	4.4652	3.2157	2.7814	3.7317	2.5374
H5	3.9304	1.0942	1.7680	1.7716		2.8149	2.5218	3.6841	2.1664	2.4716	4.0083	5.0902	3.9124	3.4824	4.2972	3.7541
C6	1.8352	2.5269	2.7548	3.4789	2.8149		1.0933	1.0932	1.5289	2.1535	2.6735	3.5085	3.3082	2.4217	2.7097	3.4063
H7	2.4209	2.6486	2.8256	3.7078	2.5218	1.0933		1.7782	2.1891	2.6757	3.5354	4.4397	3.9605	3.3807	3.7732	4.2669
H8	2.4274	3.4533	3.8131	4.3033	3.6841	1.0932	1.7782		2.1761	2.3778	3.2663	3.8731	4.1043	2.8296	2.6781	3.8505
C9	2.7022	1.5243	2.1735	2.1684	2.1664	1.5289	2.1891	2.1761		1.0977	2.4546	3.3982	2.8917	1.5280	2.1567	2.1853
H10	3.6527	2.1523	3.0707	2.5171	2.4716	2.1535	2.6757	2.3778	1.0977		3.4115	4.2393	3.9082	2.1623	2.4186	2.5948
C11	1.8338	3.0460	2.7391	3.4892	4.0083	2.6735	3.5354	3.2663	2.4546	3.4115		1.0921	1.0927	1.5263	2.1582	2.1751
H12	2.4222	4.1141	3.8058	4.4652	5.0902	3.5085	4.4397	3.8731	3.3982	4.2393	1.0921		1.7743	2.1848	2.3991	2.6809
H13	2.4269	2.9168	2.3272	3.2157	3.9124	3.3082	3.9605	4.1043	2.8917	3.9082	1.0927	1.7743		2.1792	3.0566	2.4264
C14	2.6904	2.5330	2.8123	2.7814	3.4824	2.4217	3.3807	2.8296	1.5280	2.1623	1.5263	2.1848	2.1792		1.0959	1.0962
H15	3.0619	3.4680	3.8385	3.7317	4.2972	2.7097	3.7732	2.6781	2.1567	2.4186	2.1582	2.3991	3.0566	1.0959		1.7734
H16	3.6634	2.7385	3.0759	2.5374	3.7541	3.4063	4.2669	3.8505	2.1853	2.5948	2.1751	2.6809	2.4264	1.0962	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.862	S1	C6	H8	109.344
S1	C6	C9	106.527	S1	C11	H12	109.114
S1	C11	H13	109.429	S1	C11	C14	106.032
C2	C9	C6	111.709	C2	C9	H10	109.254
C2	C9	C14	112.167	H3	C2	H4	108.415
H3	C2	H5	107.784	H3	C2	C9	111.149
H4	C2	H5	108.086	H4	C2	C9	110.716
H5	C2	C9	110.577	C6	S1	C11	93.547
C6	C9	H10	109.037	C6	C9	C14	104.782
H7	C6	H8	108.826	H7	C6	C9	112.127
H8	C6	C9	111.086	C9	C14	C11	106.958
C9	C14	H15	109.457	C9	C14	H16	111.705
H10	C9	C14	109.783	C11	C14	H15	109.697
C11	C14	H16	111.015	H12	C11	H13	108.607
H12	C11	C14	112.041	H13	C11	C14	111.553
H15	C14	H16	107.998

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-)