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	hartrees
Energy at 0K	-593.511334
Energy at 298.15K	-593.523369
HF Energy	-592.677425
Nuclear repulsion energy	313.139192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	2999	13.12
2	A	3187	2991	12.87
3	A	3183	2988	26.97
4	A	3176	2981	23.51
5	A	3156	2962	24.13
6	A	3139	2947	9.20
7	A	3135	2942	38.78
8	A	3111	2920	30.89
9	A	3100	2910	19.71
10	A	3100	2909	6.00
11	A	1574	1477	4.51
12	A	1571	1474	2.69
13	A	1556	1460	4.61
14	A	1552	1457	5.99
15	A	1545	1450	3.71
16	A	1477	1386	10.70
17	A	1428	1340	4.42
18	A	1398	1312	0.68
19	A	1378	1293	2.70
20	A	1352	1269	5.44
21	A	1320	1239	15.83
22	A	1283	1204	2.21
23	A	1232	1157	2.70
24	A	1179	1107	0.15
25	A	1124	1055	1.26
26	A	1116	1048	0.69
27	A	1083	1016	0.31
28	A	1035	972	1.44
29	A	1003	941	0.20
30	A	970	910	0.30
31	A	942	884	2.48
32	A	892	837	0.89
33	A	833	782	1.22
34	A	757	710	3.75
35	A	727	682	1.82
36	A	637	598	0.91
37	A	511	480	0.13
38	A	392	368	0.07
39	A	363	341	0.11
40	A	242	227	0.09
41	A	198	186	0.22
42	A	118	111	2.57

Atom	x (Å)	y (Å)	z (Å)
S1	-1.465	-0.445	-0.261
C2	1.881	-0.312	-0.819
H3	1.203	-0.250	-1.677
H4	2.644	0.466	-0.927
H5	2.381	-1.285	-0.860
C6	-0.026	-1.161	0.629
H7	0.226	-2.128	0.186
H8	-0.290	-1.318	1.678
C9	1.123	-0.150	0.500
H10	1.824	-0.302	1.330
C11	-0.748	1.243	-0.316
H12	-1.501	1.969	-0.004
H13	-0.448	1.480	-1.340
C14	0.458	1.227	0.629
H15	0.115	1.368	1.660
H16	1.155	2.040	0.394

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3944	3.0265	4.2610	3.9813	1.8364	2.4271	2.4291	2.7131	3.6565	1.8348	2.4276	2.4300	2.6990	3.0778	3.6695
C2	3.3944		1.0946	1.0950	1.0947	2.5406	2.6551	3.4582	1.5303	2.1504	3.0951	4.1597	2.9835	2.5471	3.4767	2.7437
H3	3.0265	1.0946		1.7753	1.7674	2.7668	2.8201	3.8237	2.1806	3.0709	2.8082	3.8775	2.4147	2.8375	3.8648	3.0876
H4	4.2610	1.0950	1.7753		1.7717	3.4926	3.7171	4.3098	2.1751	2.5213	3.5330	4.5050	3.2797	2.7888	3.7287	2.5376
H5	3.9813	1.0947	1.7674	1.7717		2.8330	2.5396	3.6843	2.1725	2.4646	4.0587	5.1369	3.9839	3.4958	4.3039	3.7586
C6	1.8364	2.5406	2.7668	3.4926	2.8330		1.0929	1.0931	1.5357	2.1576	2.6818	3.5170	3.3206	2.4364	2.7350	3.4196
H7	2.4271	2.6551	2.8201	3.7171	2.5396	1.0929		1.7738	2.1941	2.6829	3.5447	4.4500	3.9751	3.3919	3.7957	4.2750
H8	2.4291	3.4582	3.8237	4.3098	3.6843	1.0931	1.7738		2.1783	2.3711	3.2777	3.8853	4.1180	2.8521	2.7163	3.8738
C9	2.7131	1.5303	2.1806	2.1751	2.1725	1.5357	2.1941	2.1783		1.0973	2.4713	3.4103	2.9170	1.5345	2.1603	2.1927
H10	3.6565	2.1504	3.0709	2.5213	2.4646	2.1576	2.6829	2.3711	1.0973		3.4226	4.2420	3.9326	2.1668	2.4124	2.6090
C11	1.8348	3.0951	2.8082	3.5330	4.0587	2.6818	3.5447	3.2777	2.4713	3.4226		1.0918	1.0927	1.5324	2.1601	2.1817
H12	2.4276	4.1597	3.8775	4.5050	5.1369	3.5170	4.4500	3.8853	3.4103	4.2420	1.0918		1.7704	2.1888	2.3961	2.6868
H13	2.4300	2.9835	2.4147	3.2797	3.9839	3.3206	3.9751	4.1180	2.9170	3.9326	1.0927	1.7704		2.1817	3.0541	2.4263
C14	2.6990	2.5471	2.8375	2.7888	3.4958	2.4364	3.3919	2.8521	1.5345	2.1668	1.5324	2.1888	2.1817		1.0960	1.0959
H15	3.0778	3.4767	3.8648	3.7287	4.3039	2.7350	3.7957	2.7163	2.1603	2.4124	2.1601	2.3961	3.0541	1.0960		1.7706
H16	3.6695	2.7437	3.0876	2.5376	3.7586	3.4196	4.2750	3.8738	2.1927	2.6090	2.1817	2.6868	2.4263	1.0959	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.261	S1	C6	H8	109.396
S1	C6	C9	106.803	S1	C11	H12	109.465
S1	C11	H13	109.591	S1	C11	C14	106.210
C2	C9	C6	111.924	C2	C9	H10	108.728
C2	C9	C14	112.421	H3	C2	H4	108.343
H3	C2	H5	107.663	H3	C2	C9	111.271
H4	C2	H5	108.016	H4	C2	C9	110.804
H5	C2	C9	110.616	C6	S1	C11	93.857
C6	C9	H10	108.920	C6	C9	C14	105.043
H7	C6	H8	108.475	H7	C6	C9	112.072
H8	C6	C9	110.793	C9	C14	C11	107.373
C9	C14	H15	109.288	C9	C14	H16	111.863
H10	C9	C14	109.716	C11	C14	H15	109.411
C11	C14	H16	111.126	H12	C11	H13	108.282
H12	C11	C14	111.943	H13	C11	C14	111.318
H15	C14	H16	107.756

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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