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	hartrees
Energy at 0K	-593.775284
Energy at 298.15K	-593.787216
HF Energy	-592.735389
Nuclear repulsion energy	312.016911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3008	22.71
2	A	3172	3004	16.48
3	A	3161	2994	20.98
4	A	3150	2983	23.84
5	A	3137	2971	20.47
6	A	3105	2941	29.24
7	A	3092	2928	13.99
8	A	3089	2925	22.63
9	A	3076	2913	34.87
10	A	3073	2910	12.57
11	A	1540	1459	3.66
12	A	1537	1456	6.51
13	A	1525	1444	7.14
14	A	1522	1441	8.67
15	A	1516	1436	3.65
16	A	1445	1369	7.51
17	A	1404	1329	1.27
18	A	1382	1309	0.73
19	A	1344	1273	3.51
20	A	1342	1271	2.95
21	A	1327	1257	28.51
22	A	1269	1202	4.04
23	A	1228	1163	5.24
24	A	1187	1124	0.63
25	A	1141	1081	0.48
26	A	1111	1052	3.77
27	A	1071	1014	1.25
28	A	1064	1007	3.55
29	A	996	943	2.27
30	A	979	927	2.47
31	A	928	879	1.11
32	A	886	839	3.44
33	A	874	828	1.78
34	A	719	681	1.17
35	A	667	631	1.97
36	A	536	508	0.75
37	A	464	440	0.06
38	A	424	401	0.69
39	A	296	280	0.60
40	A	269	255	0.10
41	A	258	244	0.22
42	A	76	72	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-2.258	0.135	0.212
H2	-2.187	0.006	1.295
H3	-2.826	1.046	0.002
H4	-2.819	-0.711	-0.193
S5	0.109	-1.286	-0.071
C6	1.654	-0.378	0.291
H7	2.487	-0.856	-0.228
H8	1.849	-0.403	1.365
C9	-0.870	0.231	-0.401
H10	-0.957	0.343	-1.487
C11	1.423	1.056	-0.184
H12	1.572	1.117	-1.267
H13	2.124	1.748	0.293
C14	-0.028	1.378	0.149
H15	-0.353	2.333	-0.277
H16	-0.157	1.432	1.237

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0923	1.0945	1.0925	2.7756	3.9463	4.8671	4.2995	1.5207	2.1504	3.8151	4.2216	4.6698	2.5539	2.9504	2.6731
H2	1.0923		1.7782	1.7683	2.9679	3.9883	4.9905	4.0570	2.1587	3.0601	4.0395	4.6823	4.7555	2.8024	3.3543	2.4808
H3	1.0945	1.7782		1.7678	3.7501	4.7100	5.6479	5.0810	2.1576	2.4909	4.2533	4.5782	5.0078	2.8215	2.8025	2.9662
H4	1.0925	1.7683	1.7678		2.9863	4.5109	5.3074	4.9304	2.1742	2.5001	4.5946	4.8755	5.5413	3.5025	3.9186	3.7038
S5	2.7756	2.9679	3.7501	2.9863		1.8282	2.4214	2.4229	1.8352	2.4078	2.6876	3.0568	3.6601	2.6773	3.6550	3.0283
C6	3.9463	3.9883	4.7100	4.5109	1.8282		1.0914	1.0924	2.6866	3.2401	1.5277	2.1604	2.1771	2.4361	3.4208	2.7296
H7	4.8671	4.9905	5.6479	5.3074	2.4214	1.0914		1.7752	3.5321	3.8578	2.1877	2.4095	2.6799	3.3850	4.2703	3.7907
H8	4.2995	4.0570	5.0810	4.9304	2.4229	1.0924	1.7752		3.3033	4.0703	2.1702	3.0521	2.4189	2.8593	3.8775	2.7217
C9	1.5207	2.1587	2.1576	2.1742	1.8352	2.6866	3.5321	3.3033		1.0956	2.4462	2.7382	3.4269	1.5259	2.1690	2.1524
H10	2.1504	3.0601	2.4909	2.5001	2.4078	3.2401	3.8578	4.0703	1.0956		2.8053	2.6538	3.8253	2.1476	2.4061	3.0406
C11	3.8151	4.0395	4.2533	4.5946	2.6876	1.5277	2.1877	2.1702	2.4462	2.8053		1.0949	1.0945	1.5236	2.1897	2.1582
H12	4.2216	4.6823	4.5782	4.8755	3.0568	2.1604	2.4095	3.0521	2.7382	2.6538	1.0949		1.7712	2.1530	2.4828	3.0594
H13	4.6698	4.7555	5.0078	5.5413	3.6601	2.1771	2.6799	2.4189	3.4269	3.8253	1.0945	1.7712		2.1880	2.6078	2.4885
C14	2.5539	2.8024	2.8215	3.5025	2.6773	2.4361	3.3850	2.8593	1.5259	2.1476	1.5236	2.1530	2.1880		1.0953	1.0965
H15	2.9504	3.3543	2.8025	3.9186	3.6550	3.4208	4.2703	3.8775	2.1690	2.4061	2.1897	2.4828	2.6078	1.0953		1.7734
H16	2.6731	2.4808	2.9662	3.7038	3.0283	2.7296	3.7907	2.7217	2.1524	3.0406	2.1582	3.0594	2.4885	1.0965	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.252	C1	C9	H10	109.480
C1	C9	C14	113.922	H2	C1	H3	108.810
H2	C1	H4	108.069	H2	C1	C9	110.327
H3	C1	H4	107.869	H3	C1	C9	110.116
H4	C1	C9	111.561	S5	C6	H7	109.464
S5	C6	H8	109.521	S5	C6	C11	106.077
S5	C9	H10	107.797	S5	C9	C14	105.236
C6	S5	C9	94.336	C6	C11	H12	109.827
C6	C11	H13	111.176	C6	C11	C14	105.952
H7	C6	H8	108.757	H7	C6	C11	112.224
H8	C6	C11	110.747	C9	C14	C11	106.679
C9	C14	H15	110.614	C9	C14	H16	109.234
H10	C9	C14	108.912	C11	C14	H15	112.434
C11	C14	H16	109.840	H12	C11	H13	107.991
H12	C11	C14	109.530	H13	C11	C14	112.351
H15	C14	H16	108.011

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: MP2=FULL/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-2-methyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)