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	hartrees
Energy at 0K	-590.338863
Energy at 298.15K	-590.350883
HF Energy	-589.758507
Nuclear repulsion energy	311.398418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3022	13.02
2	A	3165	3011	21.41
3	A	3163	3009	10.80
4	A	3150	2997	24.74
5	A	3144	2991	6.88
6	A	3120	2968	12.37
7	A	3111	2959	33.52
8	A	3098	2947	13.35
9	A	3088	2938	6.86
10	A	3080	2930	15.52
11	A	1609	1531	6.53
12	A	1597	1519	2.38
13	A	1588	1511	5.69
14	A	1579	1502	2.87
15	A	1569	1493	5.69
16	A	1488	1416	10.52
17	A	1433	1363	3.18
18	A	1394	1326	6.46
19	A	1370	1304	0.54
20	A	1360	1294	10.73
21	A	1307	1244	6.47
22	A	1282	1219	4.26
23	A	1223	1164	2.56
24	A	1195	1137	0.51
25	A	1134	1079	1.91
26	A	1122	1067	1.24
27	A	1078	1025	0.73
28	A	999	951	1.03
29	A	986	938	0.38
30	A	945	899	2.48
31	A	930	885	1.91
32	A	875	833	0.64
33	A	801	762	2.41
34	A	731	696	4.97
35	A	694	660	2.93
36	A	621	590	1.15
37	A	514	489	0.14
38	A	390	371	0.13
39	A	365	347	0.09
40	A	250	238	0.11
41	A	201	191	0.18
42	A	120	114	2.84

Atom	x (Å)	y (Å)	z (Å)
S1	-1.465	-0.443	-0.264
C2	1.850	-0.339	-0.853
H3	1.123	-0.278	-1.670
H4	2.613	0.436	-0.994
H5	2.338	-1.319	-0.899
C6	-0.037	-1.160	0.665
H7	0.207	-2.139	0.244
H8	-0.307	-1.272	1.719
C9	1.139	-0.158	0.508
H10	1.858	-0.314	1.323
C11	-0.740	1.257	-0.320
H12	-1.492	1.982	0.002
H13	-0.433	1.486	-1.343
C14	0.487	1.244	0.634
H15	0.147	1.392	1.666
H16	1.192	2.041	0.373

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3684	2.9498	4.2345	3.9537	1.8480	2.4359	2.4421	2.7314	3.6847	1.8488	2.4398	2.4392	2.7317	3.1133	3.6930
C2	3.3684		1.0948	1.0961	1.0960	2.5575	2.6729	3.4843	1.5460	2.1759	3.0886	4.1574	2.9637	2.5638	3.4987	2.7568
H3	2.9498	1.0948		1.7844	1.7757	2.7524	2.8227	3.8104	2.1810	3.0814	2.7659	3.8392	2.3751	2.8332	3.8559	3.0911
H4	4.2345	1.0961	1.7844		1.7789	3.5100	3.7350	4.3362	2.1859	2.5493	3.5171	4.4975	3.2407	2.7966	3.7507	2.5422
H5	3.9537	1.0960	1.7757	1.7789		2.8485	2.5533	3.7219	2.1830	2.4854	4.0554	5.1357	3.9681	3.5134	4.3278	3.7712
C6	1.8480	2.5575	2.7524	3.5100	2.8485		1.0941	1.0939	1.5536	2.1771	2.7024	3.5248	3.3451	2.4601	2.7472	3.4413
H7	2.4359	2.6729	2.8227	3.7350	2.5533	1.0941		1.7866	2.2059	2.6868	3.5709	4.4645	4.0094	3.4170	3.8075	4.2970
H8	2.4421	3.4843	3.8104	4.3362	3.7219	1.0939	1.7866		2.1912	2.4003	3.2776	3.8657	4.1236	2.8528	2.7034	3.8780
C9	2.7314	1.5460	2.1810	2.1859	2.1830	1.5536	2.2059	2.1912		1.0975	2.4938	3.4287	2.9329	1.5508	2.1742	2.2035
H10	3.6847	2.1759	3.0814	2.5493	2.4854	2.1771	2.6868	2.4003	1.0975		3.4519	4.2703	3.9493	2.1864	2.4404	2.6253
C11	1.8488	3.0886	2.7659	3.5171	4.0554	2.7024	3.5709	3.2776	2.4938	3.4519		1.0927	1.0927	1.5543	2.1792	2.1976
H12	2.4398	4.1574	3.8392	4.4975	5.1357	3.5248	4.4645	3.8657	3.4287	4.2703	1.0927		1.7820	2.2044	2.4087	2.7101
H13	2.4392	2.9637	2.3751	3.2407	3.9681	3.3451	4.0094	4.1236	2.9329	3.9493	1.0927	1.7820		2.1942	3.0660	2.4280
C14	2.7317	2.5638	2.8332	2.7966	3.5134	2.4601	3.4170	2.8528	1.5508	2.1864	1.5543	2.2044	2.1942		1.0966	1.0961
H15	3.1133	3.4987	3.8559	3.7507	4.3278	2.7472	3.8075	2.7034	2.1742	2.4404	2.1792	2.4087	3.0660	1.0966		1.7848
H16	3.6930	2.7568	3.0911	2.5422	3.7712	3.4413	4.2970	3.8780	2.2035	2.6253	2.1976	2.7101	2.4280	1.0961	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.070	S1	C6	H8	109.538
S1	C6	C9	106.511	S1	C11	H12	109.378
S1	C11	H13	109.339	S1	C11	C14	106.458
C2	C9	C6	111.196	C2	C9	H10	109.628
C2	C9	C14	111.762	H3	C2	H4	109.061
H3	C2	H5	108.292	H3	C2	C9	110.184
H4	C2	H5	108.484	H4	C2	C9	110.495
H5	C2	C9	110.270	C6	S1	C11	93.946
C6	C9	H10	109.205	C6	C9	C14	104.829
H7	C6	H8	109.475	H7	C6	C9	111.669
H8	C6	C9	110.513	C9	C14	C11	106.855
C9	C14	H15	109.217	C9	C14	H16	111.553
H10	C9	C14	110.114	C11	C14	H15	109.363
C11	C14	H16	110.837	H12	C11	H13	109.255
H12	C11	C14	111.580	H13	C11	C14	110.770
H15	C14	H16	108.971

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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