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	hartrees
Energy at 0K	-587.822402
Energy at 298.15K	-587.833696
Nuclear repulsion energy	303.733138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3370	3118	4.31
2	A	3359	3108	3.09
3	A	3348	3097	8.17
4	A	3338	3088	1.18
5	A	3304	3057	6.25
6	A	3235	2993	4.45
7	A	3233	2992	4.66
8	A	3209	2969	11.23
9	A	3201	2962	4.60
10	A	3198	2959	13.67
11	A	1645	1522	2.50
12	A	1640	1518	1.61
13	A	1640	1517	1.69
14	A	1624	1503	0.44
15	A	1618	1497	0.74
16	A	1526	1411	0.78
17	A	1445	1337	3.01
18	A	1427	1321	1.24
19	A	1393	1289	5.43
20	A	1389	1285	2.99
21	A	1355	1253	19.93
22	A	1301	1203	2.53
23	A	1255	1161	2.92
24	A	1207	1116	0.77
25	A	1147	1061	1.35
26	A	1130	1046	1.07
27	A	1089	1007	4.27
28	A	1068	988	0.21
29	A	1025	949	3.05
30	A	998	924	1.95
31	A	929	859	0.35
32	A	901	834	1.18
33	A	878	812	0.53
34	A	764	706	0.23
35	A	699	647	0.20
36	A	546	505	1.23
37	A	478	442	0.42
38	A	406	376	0.21
39	A	283	262	0.32
40	A	227	210	0.07
41	A	212	197	0.02
42	A	70	65	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-2.314	0.148	0.245
H2	-2.235	0.044	1.346
H3	-2.888	1.070	0.018
H4	-2.885	-0.718	-0.148
S5	0.113	-1.332	-0.084
C6	1.674	-0.400	0.308
H7	2.542	-0.868	-0.207
H8	1.883	-0.428	1.403
C9	-0.887	0.217	-0.416
H10	-1.026	0.328	-1.518
C11	1.475	1.091	-0.159
H12	1.694	1.179	-1.245
H13	2.156	1.778	0.388
C14	-0.034	1.441	0.106
H15	-0.332	2.381	-0.406
H16	-0.199	1.574	1.197

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1087	1.1100	1.1092	2.8611	4.0262	4.9814	4.3918	1.5740	2.1905	3.9254	4.3982	4.7604	2.6253	3.0558	2.7229
H2	1.1087		1.8003	1.7986	3.0739	4.0691	5.1051	4.1457	2.2248	3.1215	4.1383	4.8411	4.8176	2.8871	3.4859	2.5511
H3	1.1100	1.8003		1.7964	3.8451	4.8019	5.7697	5.1887	2.2184	2.5252	4.3664	4.7537	5.1067	2.8795	2.9030	2.9785
H4	1.1092	1.7986	1.7964		3.0610	4.5935	5.4296	5.0227	2.2226	2.5355	4.7208	5.0765	5.6513	3.5860	4.0235	3.7788
S5	2.8611	3.0739	3.8451	3.0610		1.8603	2.4760	2.4820	1.8728	2.4724	2.7805	3.1864	3.7513	2.7833	3.7534	3.1908
C6	4.0262	4.0691	4.8019	4.5935	1.8603		1.1123	1.1143	2.7319	3.3407	1.5748	2.2149	2.2324	2.5192	3.5030	2.8628
H7	4.9814	5.1051	5.7697	5.4296	2.4760	1.1123		1.7939	3.6022	3.9854	2.2311	2.4470	2.7400	3.4731	4.3426	3.9304
H8	4.3918	4.1457	5.1887	5.0227	2.4820	1.1143	1.7939		3.3754	4.1914	2.2159	3.1027	2.4436	2.9744	4.0087	2.8956
C9	1.5740	2.2248	2.2184	2.2226	1.8728	2.7319	3.6022	3.3754		1.1171	2.5314	2.8763	3.5134	1.5808	2.2341	2.2172
H10	2.1905	3.1215	2.5252	2.5355	2.4724	3.3407	3.9854	4.1914	1.1171		2.9473	2.8630	3.9830	2.2049	2.4353	3.0999
C11	3.9254	4.1383	4.3664	4.7208	2.7805	1.5748	2.2311	2.2159	2.5314	2.9473		1.1115	1.1116	1.5712	2.2345	2.2080
H12	4.3982	4.8411	4.7537	5.0765	3.1864	2.2149	2.4470	3.1027	2.8763	2.8630	1.1115		1.7999	2.2085	2.5006	3.1150
H13	4.7604	4.8176	5.1067	5.6513	3.7513	2.2324	2.7400	2.4436	3.5134	3.9830	1.1116	1.7999		2.2334	2.6808	2.4989
C14	2.6253	2.8871	2.8795	3.5860	2.7833	2.5192	3.4731	2.9744	1.5808	2.2049	1.5712	2.2085	2.2334		1.1115	1.1117
H15	3.0558	3.4859	2.9030	4.0235	3.7534	3.5030	4.3426	4.0087	2.2341	2.4353	2.2345	2.5006	2.6808	1.1115		1.8003
H16	2.7229	2.5511	2.9785	3.7788	3.1908	2.8628	3.9304	2.8956	2.2172	3.0999	2.2080	3.1150	2.4989	1.1117	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.918	C1	C9	H10	107.764
C1	C9	C14	112.644	H2	C1	H3	108.469
H2	C1	H4	108.372	H2	C1	C9	110.868
H3	C1	H4	108.091	H3	C1	C9	110.290
H4	C1	C9	110.664	S5	C6	H7	110.252
S5	C6	H8	110.588	S5	C6	C11	107.794
S5	C9	H10	108.929	S5	C9	C14	107.089
C6	S5	C9	94.074	C6	C11	H12	109.881
C6	C11	H13	111.237	C6	C11	C14	106.409
H7	C6	H8	107.344	H7	C6	C11	111.088
H8	C6	C11	109.794	C9	C14	C11	106.858
C9	C14	H15	110.959	C9	C14	H16	109.633
H10	C9	C14	108.401	C11	C14	H15	111.654
C11	C14	H16	109.578	H12	C11	H13	108.118
H12	C11	C14	109.627	H13	C11	C14	111.562
H15	C14	H16	108.146

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

using model chemistry: BLYP/STO-3G

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	-0.214
2	H	0.072
3	H	0.070
4	H	0.071
5	S	0.123
6	C	-0.211
7	H	0.070
8	H	0.066
9	C	-0.125
10	H	0.063
11	C	-0.131
12	H	0.069
13	H	0.071
14	C	-0.133
15	H	0.070
16	H	0.068

	x	y	z	Total
	0.164	0.958	0.010	0.972
CHELPG
AIM
ESP

	x	y	z
x	6.518	-0.174	0.416
y	-0.174	5.360	-0.075
z	0.416	-0.075	4.073

<r²>	209.921
(<r²>)^1/2	14.489

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

using model chemistry: BLYP/STO-3G

States and conformations

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