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	hartrees
Energy at 0K	-591.838681
Energy at 298.15K	-591.850568
Nuclear repulsion energy	310.995727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3020	16.43
2	A	3130	3011	10.91
3	A	3125	3007	26.13
4	A	3111	2993	35.55
5	A	3107	2989	5.74
6	A	3086	2969	8.26
7	A	3081	2964	44.43
8	A	3067	2950	20.84
9	A	3056	2940	4.36
10	A	3051	2935	19.22
11	A	1575	1515	7.57
12	A	1563	1504	2.48
13	A	1551	1492	7.10
14	A	1542	1483	2.82
15	A	1534	1476	7.42
16	A	1460	1405	12.95
17	A	1406	1352	3.55
18	A	1367	1315	7.86
19	A	1342	1291	1.58
20	A	1332	1281	6.95
21	A	1279	1230	5.32
22	A	1259	1211	7.03
23	A	1203	1157	2.72
24	A	1173	1129	0.70
25	A	1113	1071	1.97
26	A	1095	1053	1.88
27	A	1054	1014	0.76
28	A	990	952	1.46
29	A	969	932	0.37
30	A	928	892	2.01
31	A	911	877	3.33
32	A	859	826	0.83
33	A	795	765	2.45
34	A	714	687	5.64
35	A	673	648	3.19
36	A	603	581	1.12
37	A	506	487	0.13
38	A	382	367	0.20
39	A	359	345	0.11
40	A	239	230	0.10
41	A	194	186	0.21
42	A	113	109	2.64

Atom	x (Å)	y (Å)	z (Å)
S1	-1.474	-0.445	-0.263
C2	1.862	-0.335	-0.846
H3	1.146	-0.278	-1.672
H4	2.624	0.441	-0.982
H5	2.355	-1.313	-0.890
C6	-0.030	-1.162	0.658
H7	0.214	-2.139	0.232
H8	-0.300	-1.285	1.711
C9	1.139	-0.157	0.505
H10	1.854	-0.308	1.324
C11	-0.741	1.262	-0.315
H12	-1.491	1.986	0.011
H13	-0.444	1.492	-1.341
C14	0.485	1.241	0.630
H15	0.149	1.392	1.662
H16	1.190	2.039	0.370

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3883	2.9798	4.2539	3.9762	1.8575	2.4426	2.4457	2.7395	3.6898	1.8580	2.4462	2.4447	2.7347	3.1175	3.6969
C2	3.3883		1.0949	1.0960	1.0959	2.5542	2.6702	3.4800	1.5420	2.1697	3.0995	4.1668	2.9832	2.5610	3.4937	2.7502
H3	2.9798	1.0949		1.7820	1.7733	2.7561	2.8212	3.8144	2.1805	3.0786	2.7880	3.8614	2.4020	2.8361	3.8600	3.0881
H4	4.2539	1.0960	1.7820		1.7762	3.5075	3.7330	4.3334	2.1846	2.5440	3.5275	4.5063	3.2624	2.7957	3.7446	2.5373
H5	3.9762	1.0959	1.7733	1.7762		2.8475	2.5546	3.7170	2.1819	2.4824	4.0676	5.1464	3.9880	3.5117	4.3241	3.7652
C6	1.8575	2.5542	2.7561	3.5075	2.8475		1.0932	1.0936	1.5497	2.1728	2.7072	3.5306	3.3488	2.4584	2.7507	3.4376
H7	2.4426	2.6702	2.8212	3.7330	2.5546	1.0932		1.7834	2.2044	2.6893	3.5744	4.4689	4.0117	3.4145	3.8105	4.2923
H8	2.4457	3.4800	3.8144	4.3334	3.7170	1.0936	1.7834		2.1904	2.3964	3.2837	3.8737	4.1286	2.8577	2.7151	3.8811
C9	2.7395	1.5420	2.1805	2.1846	2.1819	1.5497	2.2044	2.1904		1.0972	2.4944	3.4286	2.9382	1.5490	2.1725	2.2002
H10	3.6898	2.1697	3.0786	2.5440	2.4824	2.1728	2.6893	2.3964	1.0972		3.4476	4.2634	3.9524	2.1814	2.4316	2.6189
C11	1.8580	3.0995	2.7880	3.5275	4.0676	2.7072	3.5744	3.2837	2.4944	3.4476		1.0922	1.0927	1.5479	2.1724	2.1915
H12	2.4462	4.1668	3.8614	4.5063	5.1464	3.5306	4.4689	3.8737	3.4286	4.2634	1.0922		1.7799	2.2002	2.4020	2.7055
H13	2.4447	2.9832	2.4020	3.2624	3.9880	3.3488	4.0117	4.1286	2.9382	3.9524	1.0927	1.7799		2.1926	3.0625	2.4276
C14	2.7347	2.5610	2.8361	2.7957	3.5117	2.4584	3.4145	2.8577	1.5490	2.1814	1.5479	2.2002	2.1926		1.0960	1.0956
H15	3.1175	3.4937	3.8600	3.7446	4.3241	2.7507	3.8105	2.7151	2.1725	2.4316	2.1724	2.4020	3.0625	1.0960		1.7806
H16	3.6969	2.7502	3.0881	2.5373	3.7652	3.4376	4.2923	3.8811	2.2002	2.6189	2.1915	2.7055	2.4276	1.0956	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.983	S1	C6	H8	109.187
S1	C6	C9	106.687	S1	C11	H12	109.258
S1	C11	H13	109.125	S1	C11	C14	106.467
C2	C9	C6	111.407	C2	C9	H10	109.430
C2	C9	C14	111.891	H3	C2	H4	108.855
H3	C2	H5	108.082	H3	C2	C9	110.422
H4	C2	H5	108.261	H4	C2	C9	110.679
H5	C2	C9	110.467	C6	S1	C11	93.543
C6	C9	H10	109.151	C6	C9	C14	104.997
H7	C6	H8	109.286	H7	C6	C9	111.882
H8	C6	C9	110.742	C9	C14	C11	107.304
C9	C14	H15	109.240	C9	C14	H16	111.446
H10	C9	C14	109.864	C11	C14	H15	109.314
C11	C14	H16	110.831	H12	C11	H13	109.094
H12	C11	C14	111.731	H13	C11	C14	111.095
H15	C14	H16	108.672

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

using model chemistry: B3LYP/3-21G*

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	0.139
2	C	-0.536
3	H	0.210
4	H	0.186
5	H	0.189
6	C	-0.506
7	H	0.216
8	H	0.215
9	C	-0.256
10	H	0.202
11	C	-0.534
12	H	0.220
13	H	0.217
14	C	-0.362
15	H	0.203
16	H	0.199

	x	y	z	Total
	1.916	0.807	0.681	2.188
CHELPG
AIM
ESP

	x	y	z
x	9.875	0.035	0.365
y	0.035	9.621	-0.257
z	0.365	-0.257	8.069

<r²>	195.982
(<r²>)^1/2	13.999

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

using model chemistry: B3LYP/3-21G*

States and conformations

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