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	hartrees
Energy at 0K	-591.371949
Energy at 298.15K	-591.383935
HF Energy	-591.371949
Nuclear repulsion energy	310.713934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3078	8.03
2	A	3188	3071	6.15
3	A	3150	3034	18.24
4	A	3142	3026	26.52
5	A	3137	3022	11.85
6	A	3126	3011	3.53
7	A	3123	3008	22.87
8	A	3089	2976	19.89
9	A	3077	2964	5.82
10	A	3066	2954	17.06
11	A	1573	1515	8.88
12	A	1557	1500	4.12
13	A	1538	1482	7.45
14	A	1528	1472	7.65
15	A	1521	1466	12.10
16	A	1456	1403	21.10
17	A	1407	1355	1.69
18	A	1368	1318	10.79
19	A	1342	1293	2.71
20	A	1325	1276	4.79
21	A	1277	1230	5.27
22	A	1257	1211	9.99
23	A	1209	1164	2.93
24	A	1169	1127	0.47
25	A	1116	1075	1.01
26	A	1088	1048	2.48
27	A	1060	1021	0.98
28	A	1016	979	2.14
29	A	978	942	0.68
30	A	947	913	1.74
31	A	907	874	3.74
32	A	863	831	1.64
33	A	817	787	3.43
34	A	710	684	9.02
35	A	665	641	4.56
36	A	598	576	1.62
37	A	498	479	0.19
38	A	387	373	0.34
39	A	362	349	0.10
40	A	262	252	0.13
41	A	201	193	0.13
42	A	130	125	3.43

Atom	x (Å)	y (Å)	z (Å)
S1	1.673	-0.392	-0.005
C2	-2.297	-0.221	0.427
H3	-1.987	0.017	1.450
H4	-3.061	0.504	0.122
H5	-2.749	-1.219	0.424
C6	-0.009	-1.218	-0.051
H7	-0.228	-1.471	0.992
H8	-0.011	-2.143	-0.629
C9	-1.082	-0.175	-0.522
H10	-1.422	-0.389	-1.541
C11	0.759	1.155	0.513
H12	1.413	2.028	0.495
H13	0.374	1.006	1.527
C14	-0.388	1.218	-0.516
H15	0.099	1.341	-1.492
H16	-1.094	2.042	-0.372

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.9971	3.9599	4.8201	4.5189	1.8741	2.4028	2.5082	2.8115	3.4552	1.8697	2.4853	2.4473	2.6649	2.7739	3.7036
C2	3.9971		1.0953	1.0964	1.0954	2.5415	2.4822	3.1673	1.5424	2.1602	3.3524	4.3393	3.1388	2.5705	3.4439	2.6849
H3	3.9599	1.0953		1.7759	1.7777	2.7736	2.3486	3.5902	2.1785	3.0709	3.1167	4.0644	2.5614	2.8052	3.8417	2.8672
H4	4.8201	1.0964	1.7759		1.7765	3.5091	3.5612	4.1075	2.1896	2.5003	3.8950	4.7418	3.7456	2.8404	3.6458	2.5462
H5	4.5189	1.0954	1.7777	1.7765		2.7811	2.5962	3.0751	2.1825	2.5120	4.2362	5.2794	3.9902	3.5214	4.2815	3.7428
C6	1.8741	2.5415	2.7736	3.5091	2.7811		1.0959	1.0904	1.5689	2.2146	2.5566	3.5860	2.7540	2.5093	2.9389	3.4512
H7	2.4028	2.4822	2.3486	3.5612	2.5962	1.0959		1.7683	2.1683	3.0021	2.8456	3.8969	2.6046	3.0877	3.7664	3.8670
H8	2.5082	3.1673	3.5902	4.1075	3.0751	1.0904	1.7683		2.2426	2.4285	3.5734	4.5488	3.8356	3.3841	3.5910	4.3305
C9	2.8115	1.5424	2.1785	2.1896	2.1825	1.5689	2.1683	2.2426		1.0952	2.4956	3.4809	2.7777	1.5570	2.1524	2.2226
H10	3.4552	2.1602	3.0709	2.5003	2.5120	2.2146	3.0021	2.4285	1.0952		3.3701	4.2461	3.8192	2.1689	2.3039	2.7178
C11	1.8697	3.3524	3.1167	3.8950	4.2362	2.5566	2.8456	3.5734	2.4956	3.3701		1.0917	1.0950	1.5420	2.1189	2.2369
H12	2.4853	4.3393	4.0644	4.7418	5.2794	3.5860	3.8969	4.5488	3.4809	4.2461	1.0917		1.7858	2.2186	2.4798	2.6528
H13	2.4473	3.1388	2.5614	3.7456	3.9902	2.7540	2.6046	3.8356	2.7777	3.8192	1.0950	1.7858		2.1912	3.0500	2.6146
C14	2.6649	2.5705	2.8052	2.8404	3.5214	2.5093	3.0877	3.3841	1.5570	2.1689	1.5420	2.2186	2.1912		1.0968	1.0947
H15	2.7739	3.4439	3.8417	3.6458	4.2815	2.9389	3.7664	3.5910	2.1524	2.3039	2.1189	2.4798	3.0500	1.0968		1.7796
H16	3.7036	2.6849	2.8672	2.5462	3.7428	3.4512	3.8670	4.3305	2.2226	2.7178	2.2369	2.6528	2.6146	1.0947	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	104.955	S1	C6	H8	112.892
S1	C6	C9	109.166	S1	C11	H12	111.392
S1	C11	H13	108.427	S1	C11	C14	102.295
C2	C9	C6	109.536	C2	C9	H10	108.784
C2	C9	C14	112.063	H3	C2	H4	108.246
H3	C2	H5	108.482	H3	C2	C9	110.210
H4	C2	H5	108.289	H4	C2	C9	111.018
H5	C2	C9	110.515	C6	S1	C11	86.140
C6	C9	H10	111.212	C6	C9	C14	106.783
H7	C6	H8	107.962	H7	C6	C9	107.583
H8	C6	C9	113.766	C9	C14	C11	107.279
C9	C14	H15	107.129	C9	C14	H16	112.734
H10	C9	C14	108.470	C11	C14	H15	105.588
C11	C14	H16	115.015	H12	C11	H13	109.501
H12	C11	C14	113.688	H13	C11	C14	111.266
H15	C14	H16	108.594

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

using model chemistry: HSEh1PBE/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
1	S	0.231
2	C	-0.599
3	H	0.236
4	H	0.211
5	H	0.216
6	C	-0.635
7	H	0.254
8	H	0.252
9	C	-0.303
10	H	0.236
11	C	-0.670
12	H	0.259
13	H	0.253
14	C	-0.402
15	H	0.232
16	H	0.230

	x	y	z	Total
	-2.232	0.904	-0.796	2.536
CHELPG
AIM
ESP

	x	y	z
x	9.900	-0.087	0.469
y	-0.087	9.679	0.305
z	0.469	0.305	7.954

<r²>	195.106
(<r²>)^1/2	13.968

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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