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	hartrees
Energy at 0K	-43.601430
Energy at 298.15K	-43.613202
HF Energy	-43.091491
Nuclear repulsion energy	134.473292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3036	25.16
2	A	3101	3027	20.23
3	A	3070	2996	44.52
4	A	3063	2990	46.02
5	A	3049	2976	26.33
6	A	3027	2954	17.53
7	A	3019	2947	61.10
8	A	2992	2921	45.70
9	A	2975	2904	17.86
10	A	2961	2890	32.64
11	A	1532	1495	4.20
12	A	1524	1487	3.92
13	A	1510	1474	5.54
14	A	1502	1466	2.33
15	A	1494	1458	4.56
16	A	1448	1414	11.94
17	A	1392	1359	2.67
18	A	1363	1331	9.63
19	A	1346	1314	3.16
20	A	1322	1290	17.42
21	A	1285	1254	8.56
22	A	1242	1212	1.74
23	A	1188	1159	1.95
24	A	1135	1107	0.26
25	A	1088	1062	1.24
26	A	1073	1048	0.90
27	A	1058	1032	0.84
28	A	1001	977	1.70
29	A	971	948	0.13
30	A	934	912	1.62
31	A	913	891	2.81
32	A	863	843	0.68
33	A	789	770	1.66
34	A	697	680	3.89
35	A	648	632	2.10
36	A	585	571	0.51
37	A	469	458	0.05
38	A	364	356	0.11
39	A	345	337	0.17
40	A	234	228	0.14
41	A	168	164	0.17
42	A	101	99	2.76

Atom	x (Å)	y (Å)	z (Å)
S1	1.529	0.993	-0.525
C2	-1.748	-0.170	-0.739
H3	-1.139	-0.047	-1.651
H4	-2.212	-1.172	-0.757
H5	-2.553	0.584	-0.768
C6	-0.075	1.358	0.488
H7	-0.630	2.150	-0.038
H8	0.221	1.697	1.492
C9	-0.877	0.017	0.544
H10	-1.538	0.032	1.433
C11	1.292	-0.916	-0.369
H12	2.254	-1.351	-0.062
H13	0.991	-1.314	-1.350
C14	0.182	-1.125	0.711
H15	0.632	-1.066	1.719
H16	-0.294	-2.116	0.594

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4832	3.0763	4.3280	4.1095	1.9320	2.4979	2.5054	2.8083	3.7632	1.9298	2.4961	2.5081	2.7976	3.1745	3.7732
C2	3.4832		1.1037	1.1043	1.1040	2.5762	2.6691	3.5130	1.5618	2.1912	3.1514	4.2266	3.0301	2.5958	3.5360	2.7705
H3	3.0763	1.1037		1.7936	1.7829	2.7712	2.7728	3.8433	2.2120	3.1107	2.8822	3.9667	2.4966	2.9133	3.9407	3.1678
H4	4.3280	1.1043	1.7936		1.7891	3.5377	3.7490	4.3830	2.2108	2.5885	3.5343	4.5231	3.2602	2.8086	3.7718	2.5287
H5	4.1095	1.1040	1.7829	1.7891		2.8837	2.5851	3.7474	2.2028	2.4857	4.1466	5.2298	4.0624	3.5484	4.3645	3.7749
C6	1.9320	2.5762	2.7712	3.5377	2.8837		1.1009	1.1007	1.5636	2.1885	2.7883	3.6144	3.4137	2.5062	2.8087	3.4823
H7	2.4979	2.6691	2.7728	3.7490	2.5851	1.1009		1.8082	2.2249	2.7333	3.6341	4.5360	4.0437	3.4565	3.8754	4.3256
H8	2.5054	3.5130	3.8433	4.3830	3.7474	1.1007	1.8082		2.2201	2.4228	3.3827	3.9801	4.2118	2.9289	2.8028	3.9515
C9	2.8083	1.5618	2.2120	2.2108	2.2028	1.5636	2.2249	2.2201		1.1072	2.5320	3.4705	2.9750	1.5667	2.1974	2.2118
H10	3.7632	2.1912	3.1107	2.5885	2.4857	2.1885	2.7333	2.4228	1.1072		3.4864	4.3044	3.9939	2.1954	2.4484	2.6206
C11	1.9298	3.1514	2.8822	3.5343	4.1466	2.7883	3.6341	3.3827	2.5320	3.4864		1.0994	1.1002	1.5626	2.1950	2.2092
H12	2.4961	4.2266	3.9667	4.5231	5.2298	3.6144	4.5360	3.9801	3.4705	4.3044	1.0994		1.8039	2.2230	2.4262	2.7400
H13	2.5081	3.0301	2.4966	3.2602	4.0624	3.4137	4.0437	4.2118	2.9750	3.9939	1.1002	1.8039		2.2218	3.0995	2.4638
C14	2.7976	2.5958	2.9133	2.8086	3.5484	2.5062	3.4565	2.9289	1.5667	2.1954	1.5626	2.2230	2.2218		1.1051	1.1055
H15	3.1745	3.5360	3.9407	3.7718	4.3645	2.8087	3.8754	2.8028	2.1974	2.4484	2.1950	2.4262	3.0995	1.1051		1.7959
H16	3.7732	2.7705	3.1678	2.5287	3.7749	3.4823	4.3256	3.9515	2.2118	2.6206	2.2092	2.7400	2.4638	1.1055	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	107.722	S1	C6	H8	108.263
S1	C6	C9	106.426	S1	C11	H12	107.811
S1	C11	H13	108.622	S1	C11	C14	105.982
C2	C9	C6	111.031	C2	C9	H10	109.186
C2	C9	C14	112.141	H3	C2	H4	108.649
H3	C2	H5	107.720	H3	C2	C9	111.004
H4	C2	H5	108.224	H4	C2	C9	110.879
H5	C2	C9	110.261	C6	S1	C11	92.443
C6	C9	H10	108.850	C6	C9	C14	106.378
H7	C6	H8	110.433	H7	C6	C9	112.069
H8	C6	C9	111.696	C9	C14	C11	108.019
C9	C14	H15	109.443	C9	C14	H16	110.541
H10	C9	C14	109.169	C11	C14	H15	109.537
C11	C14	H16	110.622	H12	C11	H13	110.189
H12	C11	C14	112.077	H13	C11	C14	111.934
H15	C14	H16	108.664

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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