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	hartrees
Energy at 0K	-594.858793
Energy at 298.15K	-594.870629
HF Energy	-594.858793
Nuclear repulsion energy	312.216081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	3005	13.50
2	A	3100	2999	13.30
3	A	3091	2991	31.34
4	A	3084	2984	28.99
5	A	3068	2969	36.58
6	A	3055	2956	12.27
7	A	3053	2954	38.56
8	A	3032	2933	33.66
9	A	3026	2928	28.31
10	A	3015	2917	10.15
11	A	1510	1461	4.95
12	A	1509	1460	1.29
13	A	1496	1447	6.38
14	A	1490	1442	2.94
15	A	1485	1437	4.41
16	A	1415	1369	8.75
17	A	1376	1332	4.90
18	A	1347	1303	2.78
19	A	1319	1276	2.81
20	A	1299	1257	5.64
21	A	1251	1211	6.97
22	A	1232	1192	5.07
23	A	1180	1142	1.59
24	A	1144	1107	0.16
25	A	1079	1044	0.58
26	A	1065	1030	0.59
27	A	1040	1006	0.43
28	A	990	958	1.22
29	A	958	927	0.15
30	A	927	897	0.74
31	A	899	870	2.41
32	A	854	826	0.76
33	A	794	768	1.45
34	A	714	691	4.34
35	A	678	656	2.63
36	A	602	582	0.54
37	A	492	476	0.14
38	A	377	365	0.15
39	A	353	342	0.19
40	A	221	214	0.04
41	A	192	186	0.22
42	A	108	104	2.23

Atom	x (Å)	y (Å)	z (Å)
S1	-1.474	-0.452	-0.259
C2	1.914	-0.301	-0.804
H3	1.267	-0.224	-1.678
H4	2.686	0.466	-0.884
H5	2.406	-1.274	-0.843
C6	-0.018	-1.168	0.615
H7	0.235	-2.123	0.157
H8	-0.281	-1.345	1.657
C9	1.123	-0.145	0.498
H10	1.808	-0.289	1.337
C11	-0.765	1.245	-0.313
H12	-1.521	1.959	0.007
H13	-0.482	1.484	-1.337
C14	0.448	1.230	0.621
H15	0.113	1.378	1.650
H16	1.138	2.041	0.380

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4348	3.0951	4.3055	4.0087	1.8429	2.4254	2.4273	2.7221	3.6532	1.8406	2.4266	2.4284	2.7024	3.0842	3.6676
C2	3.4348		1.0905	1.0912	1.0908	2.5492	2.6573	3.4588	1.5316	2.1435	3.1322	4.1909	3.0352	2.5543	3.4759	2.7373
H3	3.0951	1.0905		1.7662	1.7599	2.7934	2.8354	3.8443	2.1827	3.0642	2.8552	3.9216	2.4685	2.8414	3.8695	3.0638
H4	4.3055	1.0912	1.7662		1.7628	3.4970	3.7138	4.3056	2.1742	2.5046	3.5836	4.5517	3.3580	2.8029	3.7242	2.5449
H5	4.0087	1.0908	1.7599	1.7628		2.8307	2.5366	3.6708	2.1727	2.4660	4.0846	5.1569	4.0239	3.4997	4.3014	3.7546
C6	1.8429	2.5492	2.7934	3.4970	2.8307		1.0884	1.0891	1.5369	2.1516	2.6918	3.5224	3.3260	2.4436	2.7514	3.4198
H7	2.4254	2.6573	2.8354	3.7138	2.5366	1.0884		1.7666	2.1946	2.6890	3.5447	4.4457	3.9694	3.3918	3.8074	4.2669
H8	2.4273	3.4588	3.8443	4.3056	3.6708	1.0891	1.7666		2.1802	2.3626	3.2904	3.8955	4.1243	2.8701	2.7512	3.8875
C9	2.7221	1.5316	2.1827	2.1742	2.1727	1.5369	2.1946	2.1802		1.0928	2.4808	3.4138	2.9319	1.5365	2.1595	2.1896
H10	3.6532	2.1435	3.0642	2.5046	2.4660	2.1516	2.6890	2.3626	1.0928		3.4202	4.2308	3.9418	2.1605	2.3973	2.6065
C11	1.8406	3.1322	2.8552	3.5836	4.0846	2.6918	3.5447	3.2904	2.4808	3.4202		1.0876	1.0888	1.5319	2.1546	2.1765
H12	2.4266	4.1909	3.9216	4.5517	5.1569	3.5224	4.4457	3.8955	3.4138	4.2308	1.0876		1.7642	2.1875	2.3883	2.6860
H13	2.4284	3.0352	2.4685	3.3580	4.0239	3.3260	3.9694	4.1243	2.9319	3.9418	1.0888	1.7642		2.1830	3.0473	2.4257
C14	2.7024	2.5543	2.8414	2.8029	3.4997	2.4436	3.3918	2.8701	1.5365	2.1605	1.5319	2.1875	2.1830		1.0916	1.0916
H15	3.0842	3.4759	3.8695	3.7242	4.3014	2.7514	3.8074	2.7512	2.1595	2.3973	2.1546	2.3883	3.0473	1.0916		1.7613
H16	3.6676	2.7373	3.0638	2.5449	3.7546	3.4198	4.2669	3.8875	2.1896	2.6065	2.1765	2.6860	2.4257	1.0916	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.940	S1	C6	H8	109.039
S1	C6	C9	106.951	S1	C11	H12	109.214
S1	C11	H13	109.283	S1	C11	C14	106.147
C2	C9	C6	112.349	C2	C9	H10	108.362
C2	C9	C14	112.720	H3	C2	H4	108.111
H3	C2	H5	107.571	H3	C2	C9	111.586
H4	C2	H5	107.782	H4	C2	C9	110.867
H5	C2	C9	110.768	C6	S1	C11	93.902
C6	C9	H10	108.630	C6	C9	C14	105.325
H7	C6	H8	108.446	H7	C6	C9	112.299
H8	C6	C9	111.098	C9	C14	C11	107.902
C9	C14	H15	109.342	C9	C14	H16	111.732
H10	C9	C14	109.349	C11	C14	H15	109.272
C11	C14	H16	111.005	H12	C11	H13	108.303
H12	C11	C14	112.137	H13	C11	C14	111.698
H15	C14	H16	107.561

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

using model chemistry: B3LYPultrafine/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	S	-0.237
2	C	-0.854
3	H	0.241
4	H	0.159
5	H	0.161
6	C	-0.517
7	H	0.171
8	H	0.160
9	C	0.614
10	H	0.210
11	C	-0.346
12	H	0.223
13	H	0.134
14	C	-0.390
15	H	0.080
16	H	0.191

	x	y	z	Total
	1.878	0.794	0.703	2.156
CHELPG
AIM
ESP

	x	y	z
x	12.809	0.097	0.229
y	0.097	12.134	-0.135
z	0.229	-0.135	10.738

<r²>	196.305
(<r²>)^1/2	14.011

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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