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	hartrees
Energy at 0K	-592.783663
Energy at 298.15K	-592.795872
Nuclear repulsion energy	312.068573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	2959	23.72
2	A	3232	2943	53.72
3	A	3213	2925	70.17
4	A	3211	2923	52.41
5	A	3203	2916	19.00
6	A	3193	2907	28.07
7	A	3179	2894	5.84
8	A	3166	2882	24.73
9	A	3158	2875	58.13
10	A	3152	2869	13.61
11	A	1631	1485	0.46
12	A	1615	1470	5.49
13	A	1611	1467	3.51
14	A	1609	1465	5.92
15	A	1606	1462	2.53
16	A	1538	1400	2.44
17	A	1507	1372	1.82
18	A	1478	1346	0.76
19	A	1443	1314	0.07
20	A	1422	1295	4.62
21	A	1401	1275	26.55
22	A	1345	1224	3.60
23	A	1307	1190	4.14
24	A	1258	1145	0.85
25	A	1188	1082	0.09
26	A	1162	1058	1.94
27	A	1118	1018	4.34
28	A	1095	997	0.18
29	A	1051	957	1.82
30	A	1026	934	2.08
31	A	954	869	0.53
32	A	929	846	1.56
33	A	905	824	1.57
34	A	746	679	3.66
35	A	686	624	4.32
36	A	566	515	0.43
37	A	495	451	0.05
38	A	440	400	0.54
39	A	305	278	0.85
40	A	271	247	0.12
41	A	257	234	0.18
42	A	96	88	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	-2.271	0.124	0.210
H2	-2.220	0.015	1.286
H3	-2.841	1.019	-0.021
H4	-2.813	-0.725	-0.189
S5	0.122	-1.284	-0.068
C6	1.667	-0.372	0.281
H7	2.486	-0.839	-0.243
H8	1.870	-0.415	1.342
C9	-0.879	0.223	-0.394
H10	-0.968	0.321	-1.468
C11	1.418	1.064	-0.176
H12	1.581	1.139	-1.246
H13	2.102	1.752	0.308
C14	-0.038	1.379	0.144
H15	-0.357	2.320	-0.289
H16	-0.170	1.451	1.219

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0828	1.0855	1.0831	2.7906	3.9694	4.8751	4.3266	1.5206	2.1333	3.8266	4.2415	4.6670	2.5625	2.9556	2.6826
H2	1.0828		1.7604	1.7532	3.0014	4.0332	5.0221	4.1131	2.1595	3.0404	4.0590	4.7037	4.7594	2.8154	3.3565	2.5043
H3	1.0855	1.7604		1.7520	3.7530	4.7267	5.6463	5.1090	2.1497	2.4677	4.2621	4.5904	5.0075	2.8309	2.8169	2.9764
H4	1.0831	1.7532	1.7520		2.9901	4.5179	5.3010	4.9364	2.1637	2.4763	4.5938	4.8889	5.5258	3.4982	3.9133	3.7020
S5	2.7906	3.0014	3.7530	2.9901		1.8279	2.4127	2.4084	1.8387	2.3924	2.6848	3.0644	3.6441	2.6764	3.6431	3.0377
C6	3.9694	4.0332	4.7267	4.5179	1.8279		1.0794	1.0807	2.6998	3.2373	1.5273	2.1497	2.1677	2.4470	3.4158	2.7524
H7	4.8751	5.0221	5.6463	5.3010	2.4127	1.0794		1.7527	3.5322	3.8443	2.1832	2.3949	2.6760	3.3821	4.2505	3.7998
H8	4.3266	4.1131	5.1090	4.9364	2.4084	1.0807	1.7527		3.3127	4.0606	2.1667	3.0318	2.4114	2.8792	3.8857	2.7671
C9	1.5206	2.1595	2.1497	2.1637	1.8387	2.6998	3.5322	3.3127		1.0823	2.4557	2.7600	3.4223	1.5269	2.1634	2.1476
H10	2.1333	3.0404	2.4677	2.4763	2.3924	3.2373	3.8443	4.0606	1.0823		2.8135	2.6869	3.8244	2.1409	2.4002	3.0227
C11	3.8266	4.0590	4.2621	4.5938	2.6848	1.5273	2.1832	2.1667	2.4557	2.8135		1.0846	1.0837	1.5235	2.1776	2.1490
H12	4.2415	4.7037	4.5904	4.8889	3.0644	2.1497	2.3949	3.0318	2.7600	2.6869	1.0846		1.7493	2.1471	2.4632	3.0397
H13	4.6670	4.7594	5.0075	5.5258	3.6441	2.1677	2.6760	2.4114	3.4223	3.8244	1.0837	1.7493		2.1780	2.5935	2.4659
C14	2.5625	2.8154	2.8309	3.4982	2.6764	2.4470	3.3821	2.8792	1.5269	2.1409	1.5235	2.1471	2.1780		1.0845	1.0857
H15	2.9556	3.3565	2.8169	3.9133	3.6431	3.4158	4.2505	3.8857	2.1634	2.4002	2.1776	2.4632	2.5935	1.0845		1.7509
H16	2.6826	2.5043	2.9764	3.7020	3.0377	2.7524	3.7998	2.7671	2.1476	3.0227	2.1490	3.0397	2.4659	1.0857	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.996	C1	C9	H10	108.916
C1	C9	C14	114.460	H2	C1	H3	108.563
H2	C1	H4	108.089	H2	C1	C9	110.973
H3	C1	H4	107.782	H3	C1	C9	110.033
H4	C1	C9	111.295	S5	C6	H7	109.461
S5	C6	H8	109.075	S5	C6	C11	105.948
S5	C9	H10	107.113	S5	C9	C14	104.975
C6	S5	C9	94.835	C6	C11	H12	109.618
C6	C11	H13	111.102	C6	C11	C14	106.658
H7	C6	H8	108.458	H7	C6	C11	112.625
H8	C6	C11	111.201	C9	C14	C11	107.228
C9	C14	H15	110.734	C9	C14	H16	109.411
H10	C9	C14	109.079	C11	C14	H15	112.129
C11	C14	H16	109.760	H12	C11	H13	107.563
H12	C11	C14	109.681	H13	C11	C14	112.212
H15	C14	H16	107.566

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

using model chemistry: HF/aug-cc-pVTZ

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	-1.027
2	H	0.302
3	H	0.272
4	H	0.297
5	S	-0.471
6	C	-0.449
7	H	0.302
8	H	0.226
9	C	0.217
10	H	0.285
11	C	-0.559
12	H	0.223
13	H	0.320
14	C	-0.525
15	H	0.327
16	H	0.260

	x	y	z	Total
	0.390	2.187	0.001	2.221
CHELPG
AIM
ESP

	x	y	z
x	12.567	-0.074	0.155
y	-0.074	11.497	-0.025
z	0.155	-0.025	9.497

<r²>	203.216
(<r²>)^1/2	14.255

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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