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	hartrees
Energy at 0K	-44.435105
Energy at 298.15K	-44.446795
Nuclear repulsion energy	134.029294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3003	44.32
2	A	3095	3001	38.26
3	A	3075	2981	47.65
4	A	3068	2974	55.21
5	A	3055	2962	38.33
6	A	3039	2946	40.12
7	A	3023	2931	14.12
8	A	3020	2928	33.60
9	A	3011	2919	72.95
10	A	3006	2914	9.27
11	A	1515	1469	0.87
12	A	1509	1463	5.73
13	A	1498	1452	6.23
14	A	1496	1450	2.70
15	A	1492	1446	3.94
16	A	1419	1375	3.11
17	A	1377	1335	1.51
18	A	1354	1313	0.81
19	A	1316	1276	0.30
20	A	1298	1259	8.46
21	A	1280	1241	27.25
22	A	1231	1193	5.38
23	A	1193	1156	8.17
24	A	1148	1113	0.67
25	A	1095	1062	0.25
26	A	1066	1033	2.39
27	A	1026	995	4.27
28	A	1018	986	0.32
29	A	967	937	2.29
30	A	941	912	1.96
31	A	887	860	0.86
32	A	859	833	1.95
33	A	837	811	1.95
34	A	675	655	2.34
35	A	622	603	3.79
36	A	519	503	0.65
37	A	452	438	0.17
38	A	403	391	0.70
39	A	279	271	0.88
40	A	249	241	0.13
41	A	234	227	0.18
42	A	89	86	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	2.270	0.049	0.196
H2	2.214	0.202	1.281
H3	2.826	-0.880	0.002
H4	2.846	0.878	-0.233
S5	-0.113	1.538	-0.130
C6	-1.702	0.645	0.258
H7	-2.527	1.123	-0.282
H8	-1.902	0.719	1.333
C9	0.863	-0.037	-0.419
H10	0.951	-0.168	-1.506
C11	-1.484	-0.824	-0.171
H12	-1.652	-0.923	-1.252
H13	-2.191	-1.493	0.339
C14	-0.018	-1.167	0.161
H15	0.282	-2.142	-0.251
H16	0.118	-1.211	1.251

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0970	1.1000	1.0972	2.8287	4.0170	4.9382	4.3755	1.5385	2.1646	3.8711	4.2928	4.7220	2.5909	2.9923	2.7075
H2	1.0970		1.7833	1.7753	3.0324	4.0723	5.0762	4.1488	2.1856	3.0828	4.1030	4.7576	4.8130	2.8477	3.4020	2.5277
H3	1.1000	1.7833		1.7736	3.8079	4.7846	5.7216	5.1652	2.1773	2.5090	4.3131	4.6506	5.0651	2.8621	2.8510	3.0000
H4	1.0972	1.7753	1.7736		3.0341	4.5813	5.3788	5.0026	2.1929	2.5114	4.6529	4.9519	5.5967	3.5411	3.9619	3.7432
S5	2.8287	3.0324	3.8079	3.0341		1.8641	2.4536	2.4519	1.8757	2.4368	2.7310	3.1120	3.7045	2.7222	3.7028	3.0855
C6	4.0170	4.0723	4.7846	4.5813	1.8641		1.0952	1.0964	2.7391	3.2886	1.5453	2.1771	2.1940	2.4757	3.4580	2.7831
H7	4.9382	5.0762	5.7216	5.3788	2.4536	1.0952		1.7784	3.5849	3.9065	2.2111	2.4269	2.7090	3.4253	4.3061	3.8462
H8	4.3755	4.1488	5.1652	5.0026	2.4519	1.0964	1.7784		3.3597	4.1222	2.1954	3.0733	2.4427	2.9127	3.9324	2.7955
C9	1.5385	2.1856	2.1773	2.1929	1.8757	2.7391	3.5849	3.3597		1.0984	2.4868	2.7933	3.4665	1.5447	2.1893	2.1732
H10	2.1646	3.0828	2.5090	2.5114	2.4368	3.2886	3.9065	4.1222	1.0984		2.8534	2.7227	3.8772	2.1714	2.4329	3.0638
C11	3.8711	4.1030	4.3131	4.6529	2.7310	1.5453	2.2111	2.1954	2.4868	2.8534		1.0989	1.0989	1.5417	2.2043	2.1770
H12	4.2928	4.7576	4.6506	4.9519	3.1120	2.1771	2.4269	3.0733	2.7933	2.7227	1.0989		1.7738	2.1745	2.4957	3.0802
H13	4.7220	4.8130	5.0651	5.5967	3.7045	2.1940	2.7090	2.4427	3.4665	3.8772	1.0989	1.7738		2.2049	2.6234	2.4991
C14	2.5909	2.8477	2.8621	3.5411	2.7222	2.4757	3.4253	2.9127	1.5447	2.1714	1.5417	2.1745	2.2049		1.0996	1.1002
H15	2.9923	3.4020	2.8510	3.9619	3.7028	3.4580	4.3061	3.9324	2.1893	2.4329	2.2043	2.4957	2.6234	1.0996		1.7748
H16	2.7075	2.5277	3.0000	3.7432	3.0855	2.7831	3.8462	2.7955	2.1732	3.0638	2.1770	3.0802	2.4991	1.1002	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.508	C1	C9	H10	109.203
C1	C9	C14	114.344	H2	C1	H3	108.515
H2	C1	H4	108.011	H2	C1	C9	110.932
H3	C1	H4	107.650	H3	C1	C9	110.105
H4	C1	C9	111.510	S5	C6	H7	109.250
S5	C6	H8	109.064	S5	C6	C11	106.080
S5	C9	H10	107.125	S5	C9	C14	105.060
C6	S5	C9	94.183	C6	C11	H12	109.690
C6	C11	H13	111.014	C6	C11	C14	106.640
H7	C6	H8	108.475	H7	C6	C11	112.619
H8	C6	C11	111.275	C9	C14	C11	107.363
C9	C14	H15	110.639	C9	C14	H16	109.345
H10	C9	C14	109.306	C11	C14	H15	112.052
C11	C14	H16	109.859	H12	C11	H13	107.618
H12	C11	C14	109.734	H13	C11	C14	112.142
H15	C14	H16	107.569

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

using model chemistry: B3LYP/CEP-121G*

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	-0.543
2	H	0.170
3	H	0.157
4	H	0.179
5	S	-0.058
6	C	-0.402
7	H	0.193
8	H	0.178
9	C	-0.092
10	H	0.178
11	C	-0.270
12	H	0.156
13	H	0.177
14	C	-0.347
15	H	0.171
16	H	0.154

	x	y	z	Total
	-0.445	-2.037	0.042	2.085
CHELPG
AIM
ESP

	x	y	z
x	12.845	-0.164	-0.255
y	-0.164	11.630	-0.026
z	-0.255	-0.026	9.219

<r²>	159.126
(<r²>)^1/2	12.615

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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