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	hartrees
Energy at 0K	-592.750113
Energy at 298.15K	-592.762320
Nuclear repulsion energy	311.566387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	2964	29.70
2	A	3242	2945	62.25
3	A	3222	2927	75.69
4	A	3220	2926	54.65
5	A	3212	2918	17.84
6	A	3203	2910	27.22
7	A	3192	2900	6.36
8	A	3172	2882	26.63
9	A	3165	2875	57.97
10	A	3158	2869	16.80
11	A	1632	1482	0.63
12	A	1615	1467	5.45
13	A	1610	1463	2.86
14	A	1608	1461	6.10
15	A	1606	1459	2.14
16	A	1538	1398	2.33
17	A	1508	1370	1.56
18	A	1478	1343	0.95
19	A	1440	1309	0.30
20	A	1427	1297	6.92
21	A	1405	1276	34.78
22	A	1346	1223	4.24
23	A	1308	1189	4.77
24	A	1259	1144	1.19
25	A	1191	1082	0.31
26	A	1167	1060	3.57
27	A	1119	1017	4.56
28	A	1098	997	0.47
29	A	1050	954	1.78
30	A	1026	933	2.40
31	A	956	868	0.57
32	A	931	845	2.37
33	A	906	824	1.86
34	A	746	678	4.26
35	A	686	623	5.19
36	A	565	513	0.59
37	A	497	451	0.05
38	A	441	401	0.66
39	A	307	279	0.82
40	A	273	248	0.10
41	A	259	235	0.22
42	A	94	86	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.273	0.126	0.212
H2	-2.219	0.017	1.290
H3	-2.843	1.023	-0.018
H4	-2.817	-0.724	-0.186
S5	0.121	-1.288	-0.070
C6	1.667	-0.372	0.285
H7	2.489	-0.840	-0.238
H8	1.865	-0.413	1.348
C9	-0.880	0.224	-0.396
H10	-0.969	0.321	-1.472
C11	1.421	1.065	-0.177
H12	1.584	1.137	-1.249
H13	2.106	1.754	0.308
C14	-0.037	1.382	0.143
H15	-0.356	2.325	-0.293
H16	-0.170	1.455	1.220

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0849	1.0876	1.0851	2.7942	3.9712	4.8795	4.3249	1.5231	2.1386	3.8310	4.2464	4.6728	2.5653	2.9610	2.6841
H2	1.0849		1.7641	1.7567	3.0044	4.0322	5.0235	4.1073	2.1632	3.0470	4.0620	4.7080	4.7634	2.8180	3.3626	2.5044
H3	1.0876	1.7641		1.7554	3.7586	4.7301	5.6524	5.1086	2.1530	2.4737	4.2671	4.5966	5.0134	2.8333	2.8212	2.9772
H4	1.0851	1.7567	1.7554		2.9941	4.5221	5.3077	4.9373	2.1676	2.4825	4.6005	4.8956	5.5340	3.5034	3.9205	3.7060
S5	2.7942	3.0044	3.7586	2.9941		1.8307	2.4156	2.4118	1.8424	2.3965	2.6903	3.0678	3.6518	2.6830	3.6510	3.0448
C6	3.9712	4.0322	4.7301	4.5221	1.8307		1.0813	1.0827	2.7022	3.2423	1.5297	2.1534	2.1716	2.4497	3.4204	2.7544
H7	4.8795	5.0235	5.6524	5.3077	2.4156	1.0813		1.7575	3.5363	3.8507	2.1854	2.3980	2.6790	3.3863	4.2562	3.8034
H8	4.3249	4.1073	5.1086	4.9373	2.4118	1.0827	1.7575		3.3141	4.0652	2.1701	3.0376	2.4164	2.8805	3.8893	2.7660
C9	1.5231	2.1632	2.1530	2.1676	1.8424	2.7022	3.5363	3.3141		1.0841	2.4592	2.7624	3.4277	1.5297	2.1675	2.1515
H10	2.1386	3.0470	2.4737	2.4825	2.3965	3.2423	3.8507	4.0652	1.0841		2.8183	2.6897	3.8310	2.1450	2.4044	3.0282
C11	3.8310	4.0620	4.2671	4.6005	2.6903	1.5297	2.1854	2.1701	2.4592	2.8183		1.0867	1.0857	1.5260	2.1811	2.1525
H12	4.2464	4.7080	4.5966	4.8956	3.0678	2.1534	2.3980	3.0376	2.7624	2.6897	1.0867		1.7537	2.1506	2.4672	3.0450
H13	4.6728	4.7634	5.0134	5.5340	3.6518	2.1716	2.6790	2.4164	3.4277	3.8310	1.0857	1.7537		2.1816	2.5975	2.4702
C14	2.5653	2.8180	2.8333	3.5034	2.6830	2.4497	3.3863	2.8805	1.5297	2.1450	1.5260	2.1506	2.1816		1.0865	1.0878
H15	2.9610	3.3626	2.8212	3.9205	3.6510	3.4204	4.2562	3.8893	2.1675	2.4044	2.1811	2.4672	2.5975	1.0865		1.7552
H16	2.6841	2.5044	2.9772	3.7060	3.0448	2.7544	3.8034	2.7660	2.1515	3.0282	2.1525	3.0450	2.4702	1.0878	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.896	C1	C9	H10	109.057
C1	C9	C14	114.342	H2	C1	H3	108.587
H2	C1	H4	108.098	H2	C1	C9	110.965
H3	C1	H4	107.786	H3	C1	C9	109.993
H4	C1	C9	111.307	S5	C6	H7	109.385
S5	C6	H8	109.040	S5	C6	C11	106.023
S5	C9	H10	107.086	S5	C9	C14	105.055
C6	S5	C9	94.726	C6	C11	H12	109.614
C6	C11	H13	111.127	C6	C11	C14	106.584
H7	C6	H8	108.610	H7	C6	C11	112.517
H8	C6	C11	111.189	C9	C14	C11	107.176
C9	C14	H15	110.746	C9	C14	H16	109.401
H10	C9	C14	109.105	C11	C14	H15	112.104
C11	C14	H16	109.742	H12	C11	H13	107.659
H12	C11	C14	109.649	H13	C11	C14	112.200
H15	C14	H16	107.658

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

using model chemistry: HF/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
1	C	-0.187
2	H	0.104
3	H	0.088
4	H	0.103
5	S	0.037
6	C	-0.290
7	H	0.132
8	H	0.131
9	C	-0.319
10	H	0.135
11	C	-0.208
12	H	0.108
13	H	0.107
14	C	-0.155
15	H	0.107
16	H	0.106

	x	y	z	Total
	0.396	2.255	0.019	2.290
CHELPG
AIM
ESP

	x	y	z
x	11.577	-0.110	0.307
y	-0.110	10.650	-0.025
z	0.307	-0.025	8.178

<r²>	203.841
(<r²>)^1/2	14.277

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

using model chemistry: HF/6-311G**

States and conformations

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