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	hartrees
Energy at 0K	-592.773523
Energy at 298.15K	-592.785719
Nuclear repulsion energy	312.304310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	2951	23.96
2	A	3231	2936	51.79
3	A	3211	2918	64.18
4	A	3210	2916	53.56
5	A	3201	2908	23.05
6	A	3191	2899	28.10
7	A	3176	2886	5.98
8	A	3164	2875	23.91
9	A	3157	2868	59.35
10	A	3150	2862	12.17
11	A	1631	1482	0.51
12	A	1615	1467	5.91
13	A	1611	1464	3.66
14	A	1609	1462	6.44
15	A	1606	1460	2.28
16	A	1538	1397	2.45
17	A	1505	1368	1.83
18	A	1476	1341	0.71
19	A	1441	1309	0.09
20	A	1422	1292	4.23
21	A	1400	1272	26.44
22	A	1344	1221	3.46
23	A	1305	1186	3.90
24	A	1256	1141	0.82
25	A	1187	1079	0.10
26	A	1161	1055	1.91
27	A	1117	1015	4.25
28	A	1095	995	0.21
29	A	1049	953	1.85
30	A	1025	932	2.06
31	A	954	867	0.51
32	A	927	843	1.67
33	A	904	822	1.48
34	A	748	680	3.43
35	A	688	625	3.98
36	A	566	514	0.42
37	A	496	451	0.05
38	A	440	400	0.55
39	A	306	278	0.83
40	A	271	246	0.12
41	A	256	233	0.17
42	A	94	86	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	-2.270	0.125	0.209
H2	-2.220	0.017	1.285
H3	-2.839	1.020	-0.022
H4	-2.813	-0.724	-0.189
S5	0.120	-1.282	-0.068
C6	1.663	-0.375	0.281
H7	2.483	-0.844	-0.243
H8	1.867	-0.418	1.342
C9	-0.877	0.223	-0.394
H10	-0.966	0.322	-1.468
C11	1.420	1.062	-0.176
H12	1.582	1.137	-1.246
H13	2.105	1.748	0.308
C14	-0.036	1.379	0.145
H15	-0.355	2.321	-0.288
H16	-0.167	1.451	1.220

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0829	1.0856	1.0832	2.7870	3.9653	4.8713	4.3230	1.5213	2.1339	3.8262	4.2403	4.6678	2.5628	2.9561	2.6833
H2	1.0829		1.7606	1.7532	2.9987	4.0296	5.0187	4.1097	2.1601	3.0411	4.0588	4.7029	4.7603	2.8153	3.3562	2.5044
H3	1.0856	1.7606		1.7519	3.7492	4.7232	5.6431	5.1060	2.1507	2.4676	4.2618	4.5893	5.0088	2.8311	2.8171	2.9778
H4	1.0832	1.7532	1.7519		2.9877	4.5137	5.2969	4.9328	2.1647	2.4781	4.5936	4.8881	5.5266	3.4990	3.9144	3.7028
S5	2.7870	2.9987	3.7492	2.9877		1.8232	2.4091	2.4053	1.8337	2.3896	2.6822	3.0616	3.6417	2.6738	3.6407	3.0344
C6	3.9653	4.0296	4.7232	4.5137	1.8232		1.0797	1.0810	2.6950	3.2338	1.5281	2.1507	2.1692	2.4460	3.4158	2.7507
H7	4.8713	5.0187	5.6431	5.2969	2.4091	1.0797		1.7528	3.5278	3.8409	2.1835	2.3959	2.6764	3.3816	4.2511	3.7984
H8	4.3230	4.1097	5.1060	4.9328	2.4053	1.0810	1.7528		3.3088	4.0580	2.1668	3.0324	2.4119	2.8777	3.8851	2.7645
C9	1.5213	2.1601	2.1507	2.1647	1.8337	2.6950	3.5278	3.3088		1.0828	2.4545	2.7582	3.4221	1.5276	2.1649	2.1483
H10	2.1339	3.0411	2.4676	2.4781	2.3896	3.2338	3.8409	4.0580	1.0828		2.8120	2.6843	3.8237	2.1411	2.4008	3.0232
C11	3.8262	4.0588	4.2618	4.5936	2.6822	1.5281	2.1835	2.1668	2.4545	2.8120		1.0847	1.0839	1.5238	2.1787	2.1494
H12	4.2403	4.7029	4.5893	4.8881	3.0616	2.1507	2.3959	3.0324	2.7582	2.6843	1.0847		1.7499	2.1475	2.4645	3.0402
H13	4.6678	4.7603	5.0088	5.5266	3.6417	2.1692	2.6764	2.4119	3.4221	3.8237	1.0839	1.7499		2.1790	2.5955	2.4672
C14	2.5628	2.8153	2.8311	3.4990	2.6738	2.4460	3.3816	2.8777	1.5276	2.1411	1.5238	2.1475	2.1790		1.0848	1.0859
H15	2.9561	3.3562	2.8171	3.9144	3.6407	3.4158	4.2511	3.8851	2.1649	2.4008	2.1787	2.4645	2.5955	1.0848		1.7516
H16	2.6833	2.5044	2.9778	3.7028	3.0344	2.7507	3.7984	2.7645	2.1483	3.0232	2.1494	3.0402	2.4672	1.0859	1.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	112.003	C1	C9	H10	108.889
C1	C9	C14	114.395	H2	C1	H3	108.560
H2	C1	H4	108.074	H2	C1	C9	110.966
H3	C1	H4	107.760	H3	C1	C9	110.052
H4	C1	C9	111.321	S5	C6	H7	109.493
S5	C6	H8	109.148	S5	C6	C11	105.988
S5	C9	H10	107.214	S5	C9	C14	105.030
C6	S5	C9	94.943	C6	C11	H12	109.631
C6	C11	H13	111.149	C6	C11	C14	106.541
H7	C6	H8	108.433	H7	C6	C11	112.575
H8	C6	C11	111.139	C9	C14	C11	107.097
C9	C14	H15	110.793	C9	C14	H16	109.411
H10	C9	C14	109.021	C11	C14	H15	112.175
C11	C14	H16	109.754	H12	C11	H13	107.583
H12	C11	C14	109.675	H13	C11	C14	112.256
H15	C14	H16	107.599

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

using model chemistry: HF/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	-0.390
2	H	0.140
3	H	0.129
4	H	0.125
5	S	-0.340
6	C	-0.452
7	H	0.138
8	H	0.164
9	C	-0.020
10	H	0.130
11	C	0.062
12	H	0.141
13	H	0.113
14	C	-0.203
15	H	0.119
16	H	0.145

	x	y	z	Total
	0.388	2.169	0.003	2.203
CHELPG
AIM
ESP

	x	y	z
x	12.443	-0.071	0.143
y	-0.071	11.375	-0.025
z	0.143	-0.025	9.390

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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