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	hartrees
Energy at 0K	-593.690834
Energy at 298.15K	-593.702731
HF Energy	-592.710635
Nuclear repulsion energy	312.186139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3027	12.04
2	A	3196	3019	8.07
3	A	3189	3012	12.01
4	A	3174	2998	15.29
5	A	3161	2986	14.11
6	A	3128	2954	18.56
7	A	3113	2940	8.68
8	A	3111	2938	16.73
9	A	3098	2926	26.64
10	A	3096	2924	5.64
11	A	1525	1441	6.29
12	A	1523	1439	0.12
13	A	1516	1432	4.80
14	A	1506	1422	4.89
15	A	1501	1417	2.51
16	A	1425	1346	3.42
17	A	1388	1311	1.58
18	A	1364	1289	0.41
19	A	1328	1254	0.19
20	A	1313	1240	4.09
21	A	1300	1228	21.68
22	A	1252	1182	4.10
23	A	1210	1143	6.82
24	A	1173	1108	0.30
25	A	1126	1064	0.15
26	A	1088	1028	1.83
27	A	1057	998	0.45
28	A	1054	996	3.59
29	A	983	928	2.45
30	A	971	917	1.95
31	A	924	873	0.83
32	A	873	824	0.98
33	A	868	820	2.87
34	A	719	679	1.54
35	A	665	628	1.92
36	A	530	500	0.66
37	A	461	435	0.06
38	A	415	392	0.48
39	A	288	272	0.77
40	A	266	251	0.18
41	A	253	239	0.20
42	A	91	86	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	-2.259	0.133	0.211
H2	-2.189	0.011	1.293
H3	-2.830	1.040	-0.005
H4	-2.813	-0.717	-0.192
S5	0.110	-1.284	-0.072
C6	1.654	-0.375	0.295
H7	2.487	-0.863	-0.210
H8	1.837	-0.397	1.371
C9	-0.870	0.233	-0.402
H10	-0.954	0.343	-1.487
C11	1.421	1.054	-0.193
H12	1.556	1.101	-1.277
H13	2.129	1.748	0.267
C14	-0.027	1.376	0.156
H15	-0.356	2.336	-0.253
H16	-0.147	1.413	1.244

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0911	1.0932	1.0911	2.7752	3.9471	4.8684	4.2901	1.5216	2.1511	3.8153	4.2081	4.6763	2.5558	2.9480	2.6775
H2	1.0911		1.7761	1.7672	2.9706	3.9890	4.9891	4.0471	2.1585	3.0590	4.0407	4.6708	4.7659	2.7982	3.3401	2.4777
H3	1.0932	1.7761		1.7663	3.7485	4.7120	5.6519	5.0736	2.1570	2.4898	4.2558	4.5679	5.0172	2.8282	2.8047	2.9835
H4	1.0911	1.7672	1.7663		2.9800	4.5063	5.3023	4.9157	2.1725	2.5003	4.5893	4.8547	5.5413	3.5018	3.9188	3.7022
S5	2.7752	2.9706	3.7485	2.9800		1.8285	2.4180	2.4185	1.8354	2.4044	2.6830	3.0376	3.6580	2.6735	3.6536	3.0121
C6	3.9471	3.9890	4.7120	4.5063	1.8285		1.0899	1.0912	2.6879	3.2395	1.5282	2.1582	2.1758	2.4319	3.4187	2.7099
H7	4.8684	4.9891	5.6519	5.3023	2.4180	1.0899		1.7720	3.5368	3.8640	2.1940	2.4207	2.6784	3.3872	4.2797	3.7733
H8	4.2901	4.0471	5.0736	4.9157	2.4185	1.0912	1.7720		3.2960	4.0623	2.1731	3.0543	2.4296	2.8449	3.8614	2.6886
C9	1.5216	2.1585	2.1570	2.1725	1.8354	2.6879	3.5368	3.2960		1.0938	2.4428	2.7214	3.4259	1.5264	2.1700	2.1506
H10	2.1511	3.0590	2.4898	2.5003	2.4044	3.2395	3.8640	4.0623	1.0938		2.7969	2.6310	3.8152	2.1509	2.4183	3.0420
C11	3.8153	4.0407	4.2558	4.5893	2.6830	1.5282	2.1940	2.1731	2.4428	2.7969		1.0934	1.0926	1.5241	2.1913	2.1569
H12	4.2081	4.6708	4.5679	4.8547	3.0376	2.1582	2.4207	3.0543	2.7214	2.6310	1.0934		1.7693	2.1534	2.4956	3.0584
H13	4.6763	4.7659	5.0172	5.5413	3.6580	2.1758	2.6784	2.4296	3.4259	3.8152	1.0926	1.7693		2.1906	2.6056	2.4993
C14	2.5558	2.7982	2.8282	3.5018	2.6735	2.4319	3.3872	2.8449	1.5264	2.1509	1.5241	2.1534	2.1906		1.0934	1.0951
H15	2.9480	3.3401	2.8047	3.9188	3.6536	3.4187	4.2797	3.8614	2.1700	2.4183	2.1913	2.4956	2.6056	1.0934		1.7712
H16	2.6775	2.4777	2.9835	3.7022	3.0121	2.7099	3.7733	2.6886	2.1506	3.0420	2.1569	3.0584	2.4993	1.0951	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.182	C1	C9	H10	109.580
C1	C9	C14	113.965	H2	C1	H3	108.806
H2	C1	H4	108.161	H2	C1	C9	110.331
H3	C1	H4	107.932	H3	C1	C9	110.083
H4	C1	C9	111.445	S5	C6	H7	109.275
S5	C6	H8	109.243	S5	C6	C11	105.781
S5	C9	H10	107.630	S5	C9	C14	104.989
C6	S5	C9	94.385	C6	C11	H12	109.704
C6	C11	H13	111.148	C6	C11	C14	105.637
H7	C6	H8	108.662	H7	C6	C11	112.785
H8	C6	C11	111.014	C9	C14	C11	106.410
C9	C14	H15	110.761	C9	C14	H16	109.136
H10	C9	C14	109.235	C11	C14	H15	112.649
C11	C14	H16	109.792	H12	C11	H13	108.070
H12	C11	C14	109.612	H13	C11	C14	112.645
H15	C14	H16	108.054

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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