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	hartrees
Energy at 0K	-591.731776
Energy at 298.15K	-591.743635
Nuclear repulsion energy	308.279710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3064	11.03
2	A	3167	3056	8.79
3	A	3128	3018	23.30
4	A	3118	3008	26.31
5	A	3113	3003	23.85
6	A	3107	2997	18.30
7	A	3102	2993	6.96
8	A	3066	2959	25.75
9	A	3053	2946	10.17
10	A	3052	2945	15.10
11	A	1576	1520	7.10
12	A	1562	1508	3.56
13	A	1545	1491	5.52
14	A	1535	1481	4.45
15	A	1530	1476	8.23
16	A	1460	1408	13.51
17	A	1407	1357	2.88
18	A	1368	1320	9.81
19	A	1338	1291	3.54
20	A	1321	1275	6.03
21	A	1268	1224	5.17
22	A	1249	1205	11.15
23	A	1200	1158	1.82
24	A	1168	1127	0.35
25	A	1108	1069	1.07
26	A	1084	1046	2.00
27	A	1043	1006	0.80
28	A	996	961	1.28
29	A	964	930	0.51
30	A	928	896	1.87
31	A	898	866	3.30
32	A	853	823	1.24
33	A	794	767	3.12
34	A	698	673	7.55
35	A	642	619	4.95
36	A	578	557	1.90
37	A	488	471	0.27
38	A	382	368	0.35
39	A	359	346	0.14
40	A	244	235	0.12
41	A	194	187	0.17
42	A	119	115	3.25

Atom	x (Å)	y (Å)	z (Å)
S1	-1.506	-0.442	-0.264
C2	1.835	-0.353	-0.874
H3	1.092	-0.314	-1.677
H4	2.585	0.428	-1.043
H5	2.337	-1.327	-0.923
C6	-0.003	-1.174	0.685
H7	0.215	-2.154	0.257
H8	-0.287	-1.272	1.734
C9	1.150	-0.168	0.495
H10	1.888	-0.316	1.295
C11	-0.707	1.307	-0.304
H12	-1.455	2.025	0.030
H13	-0.418	1.516	-1.335
C14	0.511	1.237	0.636
H15	0.180	1.379	1.671
H16	1.234	2.023	0.390

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3977	2.9603	4.2541	3.9975	1.9224	2.4822	2.4827	2.7761	3.7366	1.9232	2.4853	2.4824	2.7743	3.1472	3.7431
C2	3.3977		1.0947	1.0958	1.0958	2.5461	2.6730	3.4856	1.5422	2.1702	3.0895	4.1599	2.9642	2.5620	3.4958	2.7585
H3	2.9603	1.0947		1.7833	1.7731	2.7419	2.8098	3.8018	2.1778	3.0767	2.7835	3.8568	2.3973	2.8448	3.8612	3.1231
H4	4.2541	1.0958	1.7833		1.7763	3.4994	3.7375	4.3410	2.1858	2.5503	3.4862	4.4749	3.2076	2.7880	3.7486	2.5344
H5	3.9975	1.0958	1.7731	1.7763		2.8424	2.5642	3.7339	2.1814	2.4782	4.0719	5.1499	3.9800	3.5118	4.3242	3.7633
C6	1.9224	2.5461	2.7419	3.4994	2.8424		1.0908	1.0910	1.5419	2.1638	2.7621	3.5740	3.3892	2.4652	2.7430	3.4407
H7	2.4822	2.6730	2.8098	3.7375	2.5642	1.0908		1.7918	2.2074	2.6930	3.6248	4.5059	4.0495	3.4241	3.8052	4.3013
H8	2.4827	3.4856	3.8018	4.3410	3.7339	1.0910	1.7918		2.1950	2.4157	3.3133	3.8905	4.1475	2.8518	2.6921	3.8698
C9	2.7761	1.5422	2.1778	2.1858	2.1814	1.5419	2.2074	2.1950		1.0978	2.5030	3.4377	2.9403	1.5499	2.1723	2.1957
H10	3.7366	2.1702	3.0767	2.5503	2.4782	2.1638	2.6930	2.4157	1.0978		3.4529	4.2727	3.9482	2.1769	2.4349	2.5920
C11	1.9232	3.0895	2.7835	3.4862	4.0719	2.7621	3.6248	3.3133	2.5030	3.4529		1.0899	1.0901	1.5406	2.1669	2.1820
H12	2.4853	4.1599	3.8568	4.4749	5.1499	3.5740	4.5059	3.8905	3.4377	4.2727	1.0899		1.7879	2.2037	2.4056	2.7130
H13	2.4824	2.9642	2.3973	3.2076	3.9800	3.3892	4.0495	4.1475	2.9403	3.9482	1.0901	1.7879		2.1969	3.0680	2.4415
C14	2.7743	2.5620	2.8448	2.7880	3.5118	2.4652	3.4241	2.8518	1.5499	2.1769	1.5406	2.2037	2.1969		1.0960	1.0962
H15	3.1472	3.4958	3.8612	3.7486	4.3242	2.7430	3.8052	2.6921	2.1723	2.4349	2.1669	2.4056	3.0680	1.0960		1.7796
H16	3.7431	2.7585	3.1231	2.5344	3.7633	3.4407	4.3013	3.8698	2.1957	2.5920	2.1820	2.7130	2.4415	1.0962	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	107.715	S1	C6	H8	107.740
S1	C6	C9	106.003	S1	C11	H12	107.920
S1	C11	H13	107.707	S1	C11	C14	105.912
C2	C9	C6	111.293	C2	C9	H10	109.426
C2	C9	C14	111.899	H3	C2	H4	109.000
H3	C2	H5	108.083	H3	C2	C9	110.200
H4	C2	H5	108.296	H4	C2	C9	110.767
H5	C2	C9	110.424	C6	S1	C11	91.820
C6	C9	H10	108.955	C6	C9	C14	105.755
H7	C6	H8	110.416	H7	C6	C9	112.837
H8	C6	C9	111.821	C9	C14	C11	108.170
C9	C14	H15	109.164	C9	C14	H16	110.986
H10	C9	C14	109.416	C11	C14	H15	109.391
C11	C14	H16	110.561	H12	C11	H13	110.196
H12	C11	C14	112.687	H13	C11	C14	112.119
H15	C14	H16	108.545

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	S	0.197	-0.274
2	C	-0.536	-0.323
3	H	0.212	0.099
4	H	0.186	0.107
5	H	0.190	0.080
6	C	-0.570	-0.204
7	H	0.226	0.148
8	H	0.225	0.114
9	C	-0.249	0.143
10	H	0.205	0.036
11	C	-0.599	-0.041
12	H	0.230	0.102
13	H	0.227	0.099
14	C	-0.352	-0.330
15	H	0.205	0.135
16	H	0.202	0.112

	x	y	z	Total
	2.202	0.902	0.772	2.501
CHELPG
AIM
ESP	2.187	0.936	0.764	2.499

	x	y	z
x	10.014	0.079	0.503
y	0.079	9.791	-0.314
z	0.503	-0.314	7.959

<r²>	198.555
(<r²>)^1/2	14.091

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

using model chemistry: B3LYP/3-21G

States and conformations

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