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	hartrees
Energy at 0K	-594.851691
Energy at 298.15K	-594.863466
Nuclear repulsion energy	310.517815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	2997	16.85
2	A	3095	2993	25.61
3	A	3077	2976	27.94
4	A	3069	2967	40.10
5	A	3058	2957	29.46
6	A	3044	2944	24.13
7	A	3025	2925	20.59
8	A	3024	2924	13.61
9	A	3017	2918	45.71
10	A	3012	2912	9.55
11	A	1506	1456	1.14
12	A	1501	1451	6.31
13	A	1492	1443	7.27
14	A	1490	1441	5.85
15	A	1486	1437	1.45
16	A	1414	1368	3.57
17	A	1375	1329	2.23
18	A	1355	1310	0.51
19	A	1326	1282	0.33
20	A	1297	1254	3.67
21	A	1283	1241	20.24
22	A	1234	1194	3.85
23	A	1196	1157	6.04
24	A	1150	1112	0.39
25	A	1101	1065	0.21
26	A	1072	1037	1.87
27	A	1036	1002	4.41
28	A	1024	990	0.33
29	A	975	943	1.99
30	A	949	918	1.85
31	A	896	866	0.67
32	A	864	836	1.75
33	A	842	814	1.45
34	A	680	658	1.78
35	A	624	603	3.16
36	A	528	511	0.54
37	A	460	445	0.11
38	A	410	397	0.58
39	A	284	275	0.91
40	A	250	242	0.12
41	A	234	227	0.11
42	A	93	90	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	-2.276	0.126	0.212
H2	-2.221	0.018	1.295
H3	-2.854	1.025	-0.018
H4	-2.824	-0.729	-0.185
S5	0.121	-1.294	-0.069
C6	1.673	-0.369	0.283
H7	2.498	-0.841	-0.247
H8	1.878	-0.415	1.352
C9	-0.884	0.228	-0.396
H10	-0.972	0.323	-1.481
C11	1.423	1.069	-0.176
H12	1.589	1.147	-1.253
H13	2.110	1.762	0.313
C14	-0.038	1.384	0.143
H15	-0.359	2.333	-0.292
H16	-0.175	1.456	1.226

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0905	1.0930	1.0902	2.8010	3.9812	4.8933	4.3420	1.5229	2.1457	3.8367	4.2573	4.6826	2.5684	2.9665	2.6857
H2	1.0905		1.7722	1.7642	3.0116	4.0423	5.0387	4.1223	2.1665	3.0592	4.0674	4.7202	4.7712	2.8210	3.3685	2.5016
H3	1.0930	1.7722		1.7618	3.7733	4.7472	5.6735	5.1332	2.1590	2.4852	4.2801	4.6133	5.0299	2.8440	2.8310	2.9860
H4	1.0902	1.7642	1.7618		3.0018	4.5362	5.3243	4.9572	2.1742	2.4936	4.6119	4.9128	5.5500	3.5123	3.9327	3.7125
S5	2.8010	3.0116	3.7733	3.0018		1.8407	2.4264	2.4246	1.8537	2.4091	2.7004	3.0845	3.6668	2.6916	3.6662	3.0541
C6	3.9812	4.0423	4.7472	4.5362	1.8407		1.0881	1.0896	2.7124	3.2535	1.5309	2.1595	2.1764	2.4541	3.4301	2.7632
H7	4.8933	5.0387	5.6735	5.3243	2.4264	1.0881		1.7671	3.5504	3.8625	2.1939	2.4063	2.6914	3.3966	4.2714	3.8197
H8	4.3420	4.1223	5.1332	4.9572	2.4246	1.0896	1.7671		3.3315	4.0853	2.1784	3.0508	2.4238	2.8930	3.9066	2.7801
C9	1.5229	2.1665	2.1590	2.1742	1.8537	2.7124	3.5504	3.3315		1.0919	2.4646	2.7732	3.4379	1.5304	2.1718	2.1544
H10	2.1457	3.0592	2.4852	2.4936	2.4091	3.2535	3.8625	4.0853	1.0919		2.8269	2.6995	3.8453	2.1529	2.4143	3.0405
C11	3.8367	4.0674	4.2801	4.6119	2.7004	1.5309	2.1939	2.1784	2.4646	2.8269		1.0924	1.0919	1.5276	2.1874	2.1600
H12	4.2573	4.7202	4.6133	4.9128	3.0845	2.1595	2.4063	3.0508	2.7732	2.6995	1.0924		1.7614	2.1568	2.4749	3.0579
H13	4.6826	4.7712	5.0299	5.5500	3.6668	2.1764	2.6914	2.4238	3.4379	3.8453	1.0919	1.7614		2.1876	2.6055	2.4794
C14	2.5684	2.8210	2.8440	3.5123	2.6916	2.4541	3.3966	2.8930	1.5304	2.1529	1.5276	2.1568	2.1876		1.0926	1.0938
H15	2.9665	3.3685	2.8310	3.9327	3.6662	3.4301	4.2714	3.9066	2.1718	2.4143	2.1874	2.4749	2.6055	1.0926		1.7635
H16	2.6857	2.5016	2.9860	3.7125	3.0541	2.7632	3.8197	2.7801	2.1544	3.0405	2.1600	3.0579	2.4794	1.0938	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.729	C1	C9	H10	109.177
C1	C9	C14	114.533	H2	C1	H3	108.511
H2	C1	H4	107.989	H2	C1	C9	110.907
H3	C1	H4	107.602	H3	C1	C9	110.167
H4	C1	C9	111.544	S5	C6	H7	109.173
S5	C6	H8	108.965	S5	C6	C11	106.077
S5	C9	H10	106.870	S5	C9	C14	104.977
C6	S5	C9	94.476	C6	C11	H12	109.686
C6	C11	H13	111.054	C6	C11	C14	106.716
H7	C6	H8	108.481	H7	C6	C11	112.700
H8	C6	C11	111.357	C9	C14	C11	107.404
C9	C14	H15	110.675	C9	C14	H16	109.229
H10	C9	C14	109.224	C11	C14	H15	112.124
C11	C14	H16	109.864	H12	C11	H13	107.498
H12	C11	C14	109.698	H13	C11	C14	112.187
H15	C14	H16	107.527

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.444
2	H	0.156
3	H	0.148
4	H	0.145
5	S	-0.314
6	C	-0.457
7	H	0.162
8	H	0.184
9	C	-0.053
10	H	0.154
11	C	-0.034
12	H	0.160
13	H	0.137
14	C	-0.243
15	H	0.142
16	H	0.159

	x	y	z	Total
	0.353	2.036	-0.008	2.067
CHELPG
AIM
ESP

	x	y	z
x	13.502	-0.080	0.102
y	-0.080	12.317	-0.025
z	0.102	-0.025	10.071

<r²>	204.843
(<r²>)^1/2	14.312

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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