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	hartrees
Energy at 0K	-44.345606
Energy at 298.15K	-44.357233
Nuclear repulsion energy	132.391797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3055	54.32
2	A	3135	3036	73.39
3	A	3110	3012	83.50
4	A	3107	3009	44.36
5	A	3093	2995	25.78
6	A	3078	2981	47.86
7	A	3069	2972	5.01
8	A	3045	2948	49.13
9	A	3033	2937	70.58
10	A	3027	2932	25.36
11	A	1510	1462	9.23
12	A	1507	1459	1.51
13	A	1499	1452	10.41
14	A	1494	1447	6.26
15	A	1492	1445	3.20
16	A	1427	1382	7.52
17	A	1374	1331	2.50
18	A	1358	1316	2.01
19	A	1326	1284	1.91
20	A	1299	1258	9.95
21	A	1278	1237	28.37
22	A	1228	1190	7.68
23	A	1199	1161	8.91
24	A	1154	1117	0.29
25	A	1111	1076	0.07
26	A	1070	1036	2.77
27	A	1050	1017	9.06
28	A	1029	997	4.96
29	A	978	947	6.05
30	A	954	924	6.07
31	A	891	863	2.49
32	A	866	839	5.00
33	A	842	815	4.59
34	A	644	623	3.72
35	A	589	570	6.04
36	A	515	499	1.22
37	A	445	431	0.18
38	A	400	387	0.98
39	A	276	267	1.64
40	A	244	236	0.32
41	A	223	216	0.09
42	A	92	89	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	2.293	0.047	0.202
H2	2.224	0.210	1.290
H3	2.852	-0.891	0.020
H4	2.875	0.877	-0.234
S5	-0.119	1.587	-0.130
C6	-1.741	0.631	0.265
H7	-2.565	1.109	-0.285
H8	-1.926	0.708	1.347
C9	0.883	-0.047	-0.428
H10	0.959	-0.160	-1.523
C11	-1.491	-0.840	-0.176
H12	-1.657	-0.937	-1.264
H13	-2.191	-1.524	0.335
C14	-0.011	-1.177	0.161
H15	0.287	-2.156	-0.257
H16	0.127	-1.220	1.257

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1032	1.1070	1.1032	2.8813	4.0767	4.9967	4.4222	1.5479	2.1899	3.9054	4.3262	4.7537	2.6094	3.0148	2.7226
H2	1.1032		1.7948	1.7870	3.0667	4.1167	5.1208	4.1804	2.1955	3.1065	4.1297	4.7850	4.8386	2.8624	3.4270	2.5384
H3	1.1070	1.7948		1.7865	3.8720	4.8448	5.7826	5.2109	2.1893	2.5491	4.3481	4.6881	5.0927	2.8808	2.8735	3.0106
H4	1.1032	1.7870	1.7865		3.0791	4.6491	5.4451	5.0580	2.2047	2.5308	4.6919	4.9883	5.6352	3.5641	3.9871	3.7647
S5	2.8813	3.0667	3.8720	3.0791		1.9230	2.4967	2.4944	1.9395	2.4806	2.7879	3.1646	3.7665	2.7809	3.7667	3.1410
C6	4.0767	4.1167	4.8448	4.6491	1.9230		1.0997	1.1011	2.7969	3.3334	1.5558	2.1912	2.2031	2.5043	3.4858	2.8112
H7	4.9967	5.1208	5.7826	5.4451	2.4967	1.0997		1.7980	3.6390	3.9450	2.2275	2.4428	2.7306	3.4561	4.3349	3.8796
H8	4.4222	4.1804	5.2109	5.0580	2.4944	1.1011	1.7980		3.4080	4.1615	2.2147	3.0974	2.4648	2.9371	3.9587	2.8184
C9	1.5479	2.1955	2.1893	2.2047	1.9395	2.7969	3.6390	3.4080		1.1027	2.5155	2.8172	3.4949	1.5565	2.1982	2.1884
H10	2.1899	3.1065	2.5491	2.5308	2.4806	3.3334	3.9450	4.1615	1.1027		2.8777	2.7410	3.9038	2.1934	2.4573	3.0895
C11	3.9054	4.1297	4.3481	4.6919	2.7879	1.5558	2.2275	2.2147	2.5155	2.8777		1.1043	1.1044	1.5550	2.2135	2.1951
H12	4.3262	4.7850	4.6881	4.9883	3.1646	2.1912	2.4428	3.0974	2.8172	2.7410	1.1043		1.7854	2.1898	2.5053	3.1010
H13	4.7537	4.8386	5.0927	5.6352	3.7665	2.2031	2.7306	2.4648	3.4949	3.9038	1.1044	1.7854		2.2145	2.6249	2.5134
C14	2.6094	2.8624	2.8808	3.5641	2.7809	2.5043	3.4561	2.9371	1.5565	2.1934	1.5550	2.1898	2.2145		1.1055	1.1055
H15	3.0148	3.4270	2.8735	3.9871	3.7667	3.4858	4.3349	3.9587	2.1982	2.4573	2.2135	2.5053	2.6249	1.1055		1.7867
H16	2.7226	2.5384	3.0106	3.7647	3.1410	2.8112	3.8796	2.8184	2.1884	3.0895	2.1951	3.1010	2.5134	1.1055	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	110.923	C1	C9	H10	110.291
C1	C9	C14	114.399	H2	C1	H3	108.594
H2	C1	H4	108.175	H2	C1	C9	110.695
H3	C1	H4	107.860	H3	C1	C9	109.992
H4	C1	C9	111.429	S5	C6	H7	108.274
S5	C6	H8	108.043	S5	C6	C11	106.043
S5	C9	H10	105.951	S5	C9	C14	104.863
C6	S5	C9	92.790	C6	C11	H12	109.754
C6	C11	H13	110.670	C6	C11	C14	107.221
H7	C6	H8	109.561	H7	C6	C11	112.901
H8	C6	C11	111.792	C9	C14	C11	107.886
C9	C14	H15	110.179	C9	C14	H16	109.420
H10	C9	C14	109.967	C11	C14	H15	111.489
C11	C14	H16	110.036	H12	C11	H13	107.865
H12	C11	C14	109.696	H13	C11	C14	111.633
H15	C14	H16	107.822

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

using model chemistry: B3LYP/CEP-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	C	-0.367
2	H	0.154
3	H	0.133
4	H	0.168
5	S	0.061
6	C	-0.547
7	H	0.201
8	H	0.177
9	C	-0.386
10	H	0.188
11	C	-0.149
12	H	0.128
13	H	0.177
14	C	-0.236
15	H	0.158
16	H	0.141

	x	y	z	Total
	-0.402	-2.569	0.103	2.602
CHELPG
AIM
ESP

	x	y	z
x	11.943	-0.125	-0.464
y	-0.125	10.804	0.038
z	-0.464	0.038	7.446

<r²>	162.210
(<r²>)^1/2	12.736

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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