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	hartrees
Energy at 0K	-593.820504
Energy at 298.15K	-593.832441
HF Energy	-592.778459
Nuclear repulsion energy	315.514433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3014	9.07
2	A	3163	3009	21.26
3	A	3160	3006	20.78
4	A	3156	3003	7.46
5	A	3138	2986	16.34
6	A	3105	2954	14.90
7	A	3100	2949	46.94
8	A	3088	2938	17.87
9	A	3078	2929	10.86
10	A	3072	2923	19.92
11	A	1521	1447	5.23
12	A	1513	1440	1.23
13	A	1502	1429	6.42
14	A	1494	1421	2.46
15	A	1484	1412	5.25
16	A	1414	1345	10.45
17	A	1373	1306	3.80
18	A	1341	1276	1.85
19	A	1319	1255	2.23
20	A	1301	1238	4.65
21	A	1259	1198	6.93
22	A	1236	1176	6.20
23	A	1186	1129	1.51
24	A	1138	1083	0.34
25	A	1085	1032	0.61
26	A	1077	1025	0.50
27	A	1048	997	0.31
28	A	1009	960	1.33
29	A	973	926	0.25
30	A	946	900	0.46
31	A	911	866	2.13
32	A	866	824	0.80
33	A	821	782	1.17
34	A	738	702	3.50
35	A	713	678	1.33
36	A	615	585	1.02
37	A	496	472	0.05
38	A	379	360	0.09
39	A	348	331	0.09
40	A	246	234	0.10
41	A	192	182	0.14
42	A	124	118	2.12

Atom	x (Å)	y (Å)	z (Å)
S1	-1.446	-0.432	-0.263
C2	1.827	-0.320	-0.839
H3	1.119	-0.247	-1.664
H4	2.589	0.448	-0.969
H5	2.312	-1.293	-0.904
C6	-0.033	-1.151	0.646
H7	0.202	-2.123	0.215
H8	-0.308	-1.285	1.690
C9	1.119	-0.160	0.500
H10	1.835	-0.320	1.309
C11	-0.717	1.242	-0.317
H12	-1.470	1.967	-0.020
H13	-0.401	1.465	-1.334
C14	0.467	1.213	0.643
H15	0.108	1.339	1.665
H16	1.169	2.020	0.426

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3250	2.9283	4.1899	3.9082	1.8277	2.4095	2.4165	2.6901	3.6403	1.8263	2.4111	2.4159	2.6808	3.0450	3.6505
C2	3.3250		1.0894	1.0897	1.0892	2.5208	2.6458	3.4479	1.5227	2.1480	3.0300	4.0952	2.8969	2.5285	3.4607	2.7399
H3	2.9283	1.0894		1.7679	1.7588	2.7348	2.8087	3.7902	2.1654	3.0588	2.7202	3.7823	2.3125	2.8064	3.8234	3.0836
H4	4.1899	1.0897	1.7679		1.7640	3.4703	3.7025	4.2983	2.1658	2.5201	3.4619	4.4371	3.1789	2.7727	3.7271	2.5369
H5	3.9082	1.0892	1.7588	1.7640		2.8145	2.5281	3.6875	2.1627	2.4646	3.9927	5.0707	3.8919	3.4750	4.2880	3.7485
C6	1.8277	2.5208	2.7348	3.4703	2.8145		1.0887	1.0885	1.5267	2.1498	2.6685	3.4974	3.3012	2.4165	2.6950	3.3985
H7	2.4095	2.6458	2.8087	3.7025	2.5281	1.0887		1.7719	2.1848	2.6674	3.5282	4.4248	3.9540	3.3736	3.7551	4.2594
H8	2.4165	3.4479	3.7902	4.2983	3.6875	1.0885	1.7719		2.1727	2.3816	3.2531	3.8540	4.0888	2.8179	2.6579	3.8348
C9	2.6901	1.5227	2.1654	2.1658	2.1627	1.5267	2.1848	2.1727		1.0922	2.4503	3.3914	2.8835	1.5269	2.1515	2.1821
H10	3.6403	2.1480	3.0588	2.5201	2.4646	2.1498	2.6674	2.3816	1.0922		3.4052	4.2336	3.8949	2.1598	2.4213	2.5880
C11	1.8263	3.0300	2.7202	3.4619	3.9927	2.6685	3.5282	3.2531	2.4503	3.4052		1.0871	1.0881	1.5244	2.1491	2.1713
H12	2.4111	4.0952	3.7823	4.4371	5.0707	3.4974	4.4248	3.8540	3.3914	4.2336	1.0871		1.7669	2.1823	2.3929	2.6775
H13	2.4159	2.8969	2.3125	3.1789	3.8919	3.3012	3.9540	4.0888	2.8835	3.8949	1.0881	1.7669		2.1736	3.0444	2.4230
C14	2.6808	2.5285	2.8064	2.7727	3.4750	2.4165	3.3736	2.8179	1.5269	2.1598	1.5244	2.1823	2.1736		1.0908	1.0912
H15	3.0450	3.4607	3.8234	3.7271	4.2880	2.6950	3.7551	2.6579	2.1515	2.4213	2.1491	2.3929	3.0444	1.0908		1.7671
H16	3.6505	2.7399	3.0836	2.5369	3.7485	3.3985	4.2594	3.8348	2.1821	2.5880	2.1713	2.6775	2.4230	1.0912	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.758	S1	C6	H8	109.286
S1	C6	C9	106.291	S1	C11	H12	109.050
S1	C11	H13	109.352	S1	C11	C14	105.921
C2	C9	C6	111.517	C2	C9	H10	109.356
C2	C9	C14	112.018	H3	C2	H4	108.439
H3	C2	H5	107.665	H3	C2	C9	110.900
H4	C2	H5	108.109	H4	C2	C9	110.910
H5	C2	C9	110.700	C6	S1	C11	93.819
C6	C9	H10	109.223	C6	C9	C14	104.629
H7	C6	H8	108.939	H7	C6	C9	112.228
H8	C6	C9	111.251	C9	C14	C11	106.840
C9	C14	H15	109.427	C9	C14	H16	111.833
H10	C9	C14	109.993	C11	C14	H15	109.405
C11	C14	H16	111.142	H12	C11	H13	108.646
H12	C11	C14	112.282	H13	C11	C14	111.513
H15	C14	H16	108.168

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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