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	hartrees
Energy at 0K	-43.202178
Energy at 298.15K	-43.214377
Nuclear repulsion energy	136.991070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3322	2984	55.75
2	A	3314	2976	35.60
3	A	3292	2957	82.85
4	A	3278	2943	123.59
5	A	3273	2939	8.75
6	A	3266	2933	18.30
7	A	3261	2928	91.82
8	A	3235	2905	62.77
9	A	3220	2891	23.23
10	A	3214	2886	41.53
11	A	1648	1480	1.46
12	A	1641	1474	2.66
13	A	1625	1459	2.20
14	A	1623	1458	6.25
15	A	1616	1451	1.56
16	A	1558	1399	3.78
17	A	1495	1342	4.12
18	A	1481	1330	1.86
19	A	1452	1304	10.22
20	A	1422	1277	4.58
21	A	1395	1252	30.65
22	A	1343	1206	2.01
23	A	1297	1165	2.35
24	A	1240	1113	0.14
25	A	1166	1047	1.59
26	A	1157	1039	0.08
27	A	1117	1003	0.51
28	A	1070	961	1.01
29	A	1036	930	0.15
30	A	1002	900	0.91
31	A	973	874	2.62
32	A	918	825	1.37
33	A	854	767	2.02
34	A	783	703	5.72
35	A	756	679	4.94
36	A	656	589	0.38
37	A	529	475	0.05
38	A	396	356	0.04
39	A	371	333	0.19
40	A	244	219	0.06
41	A	204	183	0.23
42	A	121	108	2.55

Atom	x (Å)	y (Å)	z (Å)
S1	1.492	0.940	-0.515
C2	-1.763	-0.167	-0.695
H3	-1.195	-0.155	-1.626
H4	-2.294	-1.120	-0.633
H5	-2.509	0.628	-0.753
C6	-0.028	1.332	0.447
H7	-0.569	2.134	-0.051
H8	0.261	1.676	1.438
C9	-0.855	0.030	0.535
H10	-1.486	0.074	1.424
C11	1.279	-0.880	-0.371
H12	2.224	-1.331	-0.082
H13	0.986	-1.287	-1.336
C14	0.184	-1.098	0.693
H15	0.633	-1.039	1.686
H16	-0.268	-2.086	0.592

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4424	3.1066	4.3116	4.0197	1.8406	2.4260	2.4225	2.7270	3.6580	1.8382	2.4258	2.4268	2.7066	3.0822	3.6718
C2	3.4424		1.0905	1.0924	1.0921	2.5615	2.6711	3.4699	1.5418	2.1507	3.1404	4.1981	3.0365	2.5657	3.4883	2.7517
H3	3.1066	1.0905		1.7676	1.7614	2.8053	2.8482	3.8545	2.1956	3.0726	2.8665	3.9314	2.4740	2.8579	3.8845	3.0831
H4	4.3116	1.0924	1.7676		1.7649	3.5090	3.7283	4.3163	2.1817	2.5119	3.5904	4.5566	3.3590	2.8108	3.7353	2.5573
H5	4.0197	1.0921	1.7614	1.7649		2.8441	2.5540	3.6834	2.1801	2.4682	4.0944	5.1661	4.0276	3.5103	4.3126	3.7678
C6	1.8406	2.5615	2.8053	3.5090	2.8441		1.0874	1.0879	1.5448	2.1601	2.6960	3.5276	3.3265	2.4522	2.7562	3.4299
H7	2.4260	2.6711	2.8482	3.7283	2.5540	1.0874		1.7647	2.2022	2.6946	3.5492	4.4505	3.9711	3.4010	3.8117	4.2792
H8	2.4225	3.4699	3.8545	4.3163	3.6834	1.0879	1.7647		2.1832	2.3705	3.2920	3.8990	4.1226	2.8732	2.7517	3.8919
C9	2.7270	1.5418	2.1956	2.1817	2.1801	1.5448	2.2022	2.1832		1.0915	2.4900	3.4222	2.9369	1.5419	2.1636	2.1970
H10	3.6580	2.1507	3.0726	2.5119	2.4682	2.1601	2.6946	2.3705	1.0915		3.4319	4.2436	3.9478	2.1678	2.4084	2.6160
C11	1.8382	3.1404	2.8665	3.5904	4.0944	2.6960	3.5492	3.2920	2.4900	3.4319		1.0870	1.0874	1.5422	2.1616	2.1852
H12	2.4258	4.1981	3.9314	4.5566	5.1661	3.5276	4.4505	3.8990	3.4222	4.2436	1.0870		1.7631	2.1944	2.3955	2.6895
H13	2.4268	3.0365	2.4740	3.3590	4.0276	3.3265	3.9711	4.1226	2.9369	3.9478	1.0874	1.7631		2.1902	3.0524	2.4351
C14	2.7066	2.5657	2.8579	2.8108	3.5103	2.4522	3.4010	2.8732	1.5419	2.1678	1.5422	2.1944	2.1902		1.0911	1.0911
H15	3.0822	3.4883	3.8845	3.7353	4.3126	2.7562	3.8117	2.7517	2.1636	2.4084	2.1616	2.3955	3.0524	1.0911		1.7619
H16	3.6718	2.7517	3.0831	2.5573	3.7678	3.4299	4.2792	3.8919	2.1970	2.6160	2.1852	2.6895	2.4351	1.0911	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.184	S1	C6	H8	108.901
S1	C6	C9	106.999	S1	C11	H12	109.350
S1	C11	H13	109.404	S1	C11	C14	106.061
C2	C9	C6	112.173	C2	C9	H10	108.306
C2	C9	C14	112.621	H3	C2	H4	108.140
H3	C2	H5	107.610	H3	C2	C9	111.901
H4	C2	H5	107.789	H4	C2	C9	110.677
H5	C2	C9	110.569	C6	S1	C11	94.254
C6	C9	H10	108.831	C6	C9	C14	105.205
H7	C6	H8	108.427	H7	C6	C9	112.413
H8	C6	C9	110.852	C9	C14	C11	107.683
C9	C14	H15	109.323	C9	C14	H16	111.967
H10	C9	C14	109.624	C11	C14	H15	109.146
C11	C14	H16	111.000	H12	C11	H13	108.363
H12	C11	C14	111.991	H13	C11	C14	111.623
H15	C14	H16	107.688

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

using model chemistry: HF/CEP-31G*

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	-0.114
2	C	-0.395
3	H	0.128
4	H	0.117
5	H	0.123
6	C	-0.360
7	H	0.160
8	H	0.141
9	C	0.030
10	H	0.133
11	C	-0.304
12	H	0.157
13	H	0.128
14	C	-0.198
15	H	0.116
16	H	0.138

	x	y	z	Total
	-1.698	-1.334	1.065	2.407
CHELPG
AIM
ESP

	x	y	z
x	9.970	0.057	-0.887
y	0.057	10.044	-0.043
z	-0.887	-0.043	8.173

<r²>	145.102
(<r²>)^1/2	12.046

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

using model chemistry: HF/CEP-31G*

States and conformations

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