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	hartrees
Energy at 0K	-594.770654
Energy at 298.15K	-594.782441
HF Energy	-594.770654
Nuclear repulsion energy	312.071677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3008	20.37
2	A	3126	2999	19.37
3	A	3123	2997	37.17
4	A	3117	2990	32.59
5	A	3097	2971	36.46
6	A	3080	2955	10.23
7	A	3075	2950	55.44
8	A	3054	2930	39.44
9	A	3048	2924	32.50
10	A	3039	2915	10.86
11	A	1551	1488	5.07
12	A	1544	1482	1.28
13	A	1533	1471	4.43
14	A	1525	1463	2.12
15	A	1515	1454	2.66
16	A	1443	1384	6.60
17	A	1388	1331	7.55
18	A	1357	1302	0.96
19	A	1332	1278	5.67
20	A	1313	1260	7.92
21	A	1270	1219	13.23
22	A	1245	1194	5.03
23	A	1193	1145	1.67
24	A	1148	1102	0.17
25	A	1086	1042	0.97
26	A	1076	1033	0.95
27	A	1045	1003	0.41
28	A	1000	959	1.19
29	A	968	929	0.17
30	A	936	898	0.65
31	A	908	871	2.47
32	A	860	826	0.98
33	A	803	770	1.23
34	A	716	687	5.46
35	A	685	657	3.07
36	A	603	579	0.94
37	A	488	468	0.11
38	A	367	352	0.11
39	A	341	327	0.12
40	A	232	223	0.09
41	A	190	183	0.27
42	A	111	106	2.78

Atom	x (Å)	y (Å)	z (Å)
S1	-1.470	-0.444	-0.263
C2	1.888	-0.310	-0.822
H3	1.213	-0.224	-1.682
H4	2.666	0.456	-0.918
H5	2.373	-1.292	-0.877
C6	-0.027	-1.168	0.630
H7	0.220	-2.134	0.180
H8	-0.295	-1.331	1.679
C9	1.126	-0.154	0.502
H10	1.827	-0.308	1.334
C11	-0.746	1.250	-0.317
H12	-1.502	1.975	-0.006
H13	-0.443	1.484	-1.343
C14	0.458	1.227	0.636
H15	0.111	1.367	1.667
H16	1.156	2.042	0.404

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4069	3.0437	4.2832	3.9831	1.8447	2.4304	2.4372	2.7226	3.6658	1.8430	2.4336	2.4368	2.7063	3.0834	3.6772
C2	3.4069		1.0963	1.0965	1.0962	2.5515	2.6664	3.4728	1.5355	2.1567	3.1024	4.1690	2.9874	2.5565	3.4887	2.7518
H3	3.0437	1.0963		1.7765	1.7701	2.7884	2.8463	3.8466	2.1869	3.0786	2.8057	3.8752	2.4032	2.8374	3.8685	3.0801
H4	4.2832	1.0965	1.7765		1.7732	3.5049	3.7276	4.3245	2.1811	2.5212	3.5537	4.5284	3.3019	2.8075	3.7471	2.5574
H5	3.9831	1.0962	1.7701	1.7732		2.8367	2.5418	3.6947	2.1799	2.4811	4.0619	5.1427	3.9815	3.5077	4.3203	3.7731
C6	1.8447	2.5515	2.7884	3.5049	2.8367		1.0941	1.0949	1.5412	2.1615	2.6936	3.5294	3.3308	2.4438	2.7425	3.4279
H7	2.4304	2.6664	2.8463	3.7276	2.5418	1.0941		1.7766	2.2015	2.6922	3.5533	4.4591	3.9805	3.4004	3.8055	4.2849
H8	2.4372	3.4728	3.8466	4.3245	3.6947	1.0949	1.7766		2.1889	2.3806	3.2935	3.9024	4.1323	2.8637	2.7289	3.8866
C9	2.7226	1.5355	2.1869	2.1811	2.1799	1.5412	2.2015	2.1889		1.0981	2.4788	3.4201	2.9236	1.5399	2.1686	2.1976
H10	3.6658	2.1567	3.0786	2.5212	2.4811	2.1615	2.6922	2.3806	1.0981		3.4304	4.2527	3.9402	2.1714	2.4212	2.6141
C11	1.8430	3.1024	2.8057	3.5537	4.0619	2.6936	3.5533	3.2935	2.4788	3.4304		1.0932	1.0946	1.5362	2.1644	2.1826
H12	2.4336	4.1690	3.8752	4.5284	5.1427	3.5294	4.4591	3.9024	3.4201	4.2527	1.0932		1.7744	2.1941	2.4017	2.6898
H13	2.4368	2.9874	2.4032	3.3019	3.9815	3.3308	3.9805	4.1323	2.9236	3.9402	1.0946	1.7744		2.1898	3.0626	2.4329
C14	2.7063	2.5565	2.8374	2.8075	3.5077	2.4438	3.4004	2.8637	1.5399	2.1714	1.5362	2.1941	2.1898		1.0969	1.0970
H15	3.0834	3.4887	3.8685	3.7471	4.3203	2.7425	3.8055	2.7289	2.1686	2.4212	2.1644	2.4017	3.0626	1.0969		1.7728
H16	3.6772	2.7518	3.0801	2.5574	3.7731	3.4279	4.2849	3.8866	2.1976	2.6141	2.1826	2.6898	2.4329	1.0970	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.893	S1	C6	H8	109.346
S1	C6	C9	106.701	S1	C11	H12	109.279
S1	C11	H13	109.443	S1	C11	C14	106.066
C2	C9	C6	112.052	C2	C9	H10	108.815
C2	C9	C14	112.460	H3	C2	H4	108.218
H3	C2	H5	107.677	H3	C2	C9	111.299
H4	C2	H5	107.935	H4	C2	C9	110.824
H5	C2	C9	110.752	C6	S1	C11	93.845
C6	C9	H10	108.795	C6	C9	C14	104.961
H7	C6	H8	108.506	H7	C6	C9	112.197
H8	C6	C9	111.139	C9	C14	C11	107.381
C9	C14	H15	109.512	C9	C14	H16	111.804
H10	C9	C14	109.655	C11	C14	H15	109.439
C11	C14	H16	110.870	H12	C11	H13	108.397
H12	C11	C14	112.018	H13	C11	C14	111.586
H15	C14	H16	107.819

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	S	0.059
2	C	-0.481
3	H	0.177
4	H	0.157
5	H	0.161
6	C	-0.445
7	H	0.190
8	H	0.189
9	C	-0.131
10	H	0.160
11	C	-0.452
12	H	0.193
13	H	0.190
14	C	-0.300
15	H	0.169
16	H	0.164

	x	y	z	Total
	1.986	0.849	0.737	2.282
CHELPG
AIM
ESP

	x	y	z
x	10.574	0.066	0.341
y	0.066	10.178	-0.208
z	0.341	-0.208	8.665

<r²>	194.988
(<r²>)^1/2	13.964

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

using model chemistry: TPSSh/6-31G*

States and conformations

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