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	hartrees
Energy at 0K	-594.817077
Energy at 298.15K	-594.828911
Nuclear repulsion energy	311.434405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3011	22.84
2	A	3110	3005	19.35
3	A	3100	2995	41.60
4	A	3090	2986	39.51
5	A	3077	2973	40.98
6	A	3064	2960	11.07
7	A	3062	2958	48.41
8	A	3039	2937	40.19
9	A	3032	2929	30.41
10	A	3023	2921	10.60
11	A	1529	1477	7.29
12	A	1524	1473	1.18
13	A	1513	1462	7.11
14	A	1505	1455	3.85
15	A	1497	1446	4.57
16	A	1428	1380	9.66
17	A	1383	1336	5.20
18	A	1353	1308	2.81
19	A	1327	1282	4.19
20	A	1311	1267	10.40
21	A	1267	1225	14.99
22	A	1243	1202	5.50
23	A	1189	1148	1.88
24	A	1150	1112	0.31
25	A	1090	1053	2.28
26	A	1076	1040	0.92
27	A	1045	1010	0.34
28	A	995	961	2.02
29	A	965	932	0.32
30	A	931	900	0.98
31	A	906	875	4.92
32	A	860	831	0.88
33	A	796	770	1.52
34	A	714	690	5.38
35	A	677	654	3.20
36	A	602	582	0.82
37	A	494	477	0.13
38	A	379	366	0.13
39	A	354	342	0.19
40	A	228	220	0.07
41	A	196	189	0.26
42	A	106	102	2.16

Atom	x (Å)	y (Å)	z (Å)
S1	-1.484	-0.450	-0.259
C2	1.917	-0.306	-0.806
H3	1.269	-0.235	-1.684
H4	2.688	0.465	-0.893
H5	2.416	-1.278	-0.846
C6	-0.017	-1.171	0.617
H7	0.230	-2.129	0.157
H8	-0.284	-1.347	1.660
C9	1.126	-0.149	0.498
H10	1.815	-0.292	1.340
C11	-0.758	1.252	-0.314
H12	-1.514	1.970	0.004
H13	-0.474	1.487	-1.341
C14	0.454	1.231	0.623
H15	0.117	1.378	1.655
H16	1.149	2.043	0.388

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4471	3.1075	4.3180	4.0294	1.8544	2.4348	2.4351	2.7346	3.6691	1.8513	2.4348	2.4378	2.7129	3.0932	3.6836
C2	3.4471		1.0931	1.0939	1.0936	2.5520	2.6640	3.4655	1.5333	2.1487	3.1339	4.1955	3.0350	2.5582	3.4824	2.7445
H3	3.1075	1.0931		1.7688	1.7617	2.7975	2.8385	3.8516	2.1891	3.0736	2.8634	3.9319	2.4739	2.8531	3.8829	3.0822
H4	4.3180	1.0939	1.7688		1.7644	3.5035	3.7247	4.3170	2.1800	2.5148	3.5821	4.5528	3.3529	2.8071	3.7330	2.5500
H5	4.0294	1.0936	1.7617	1.7644		2.8410	2.5513	3.6846	2.1786	2.4724	4.0934	5.1685	4.0294	3.5076	4.3117	3.7627
C6	1.8544	2.5520	2.7975	3.5035	2.8410		1.0909	1.0913	1.5384	2.1562	2.6994	3.5329	3.3325	2.4476	2.7552	3.4269
H7	2.4348	2.6640	2.8385	3.7247	2.5513	1.0909		1.7707	2.2004	2.6987	3.5536	4.4570	3.9764	3.3994	3.8148	4.2784
H8	2.4351	3.4655	3.8516	4.3170	3.6846	1.0913	1.7707		2.1851	2.3701	3.2982	3.9060	4.1322	2.8748	2.7542	3.8942
C9	2.7346	1.5333	2.1891	2.1800	2.1786	1.5384	2.2004	2.1851		1.0966	2.4845	3.4209	2.9357	1.5398	2.1646	2.1948
H10	3.6691	2.1487	3.0736	2.5148	2.4724	2.1562	2.6987	2.3701	1.0966		3.4263	4.2402	3.9483	2.1646	2.4021	2.6085
C11	1.8513	3.1339	2.8634	3.5821	4.0934	2.6994	3.5536	3.2982	2.4845	3.4263		1.0901	1.0912	1.5324	2.1581	2.1809
H12	2.4348	4.1955	3.9319	4.5528	5.1685	3.5329	4.4570	3.9060	3.4209	4.2402	1.0901		1.7681	2.1910	2.3943	2.6912
H13	2.4378	3.0350	2.4739	3.3529	4.0294	3.3325	3.9764	4.1322	2.9357	3.9483	1.0912	1.7681		2.1875	3.0552	2.4357
C14	2.7129	2.5582	2.8531	2.8071	3.5076	2.4476	3.3994	2.8748	1.5398	2.1646	1.5324	2.1910	2.1875		1.0945	1.0949
H15	3.0932	3.4824	3.8829	3.7330	4.3117	2.7552	3.8148	2.7542	2.1646	2.4021	2.1581	2.3943	3.0552	1.0945		1.7640
H16	3.6836	2.7445	3.0822	2.5500	3.7627	3.4269	4.2784	3.8942	2.1948	2.6085	2.1809	2.6912	2.4357	1.0949	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.727	S1	C6	H8	108.733
S1	C6	C9	107.049	S1	C11	H12	108.984
S1	C11	H13	109.142	S1	C11	C14	106.219
C2	C9	C6	112.366	C2	C9	H10	108.431
C2	C9	C14	112.701	H3	C2	H4	107.953
H3	C2	H5	107.345	H3	C2	C9	111.825
H4	C2	H5	107.526	H4	C2	C9	111.049
H5	C2	C9	110.950	C6	S1	C11	93.511
C6	C9	H10	108.672	C6	C9	C14	105.337
H7	C6	H8	108.476	H7	C6	C9	112.509
H8	C6	C9	111.253	C9	C14	C11	107.941
C9	C14	H15	109.341	C9	C14	H16	111.710
H10	C9	C14	109.224	C11	C14	H15	109.345
C11	C14	H16	111.128	H12	C11	H13	108.305
H12	C11	C14	112.234	H13	C11	C14	111.880
H15	C14	H16	107.350

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	S	0.091	-0.290
2	C	-0.611	-0.319
3	H	0.226	0.084
4	H	0.208	0.094
5	H	0.211	0.066
6	C	-0.539	-0.131
7	H	0.237	0.114
8	H	0.240	0.079
9	C	-0.233	0.239
10	H	0.210	-0.003
11	C	-0.548	0.045
12	H	0.241	0.073
13	H	0.236	0.065
14	C	-0.404	-0.311
15	H	0.220	0.105
16	H	0.215	0.090

	x	y	z	Total
	1.992	0.830	0.706	2.271
CHELPG
AIM
ESP	1.962	0.868	0.699	2.257

	x	y	z
x	11.489	0.160	0.508
y	0.160	10.917	-0.245
z	0.508	-0.245	9.061

<r²>	197.270
(<r²>)^1/2	14.045

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

using model chemistry: B3LYP/6-311G*

States and conformations

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