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	hartrees
Energy at 0K	-594.388976
Energy at 298.15K	-594.400813
Nuclear repulsion energy	311.217444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3005	24.69
2	A	3157	3003	15.10
3	A	3143	2989	23.81
4	A	3131	2977	31.91
5	A	3119	2966	25.98
6	A	3097	2945	27.55
7	A	3077	2926	25.59
8	A	3077	2926	11.87
9	A	3067	2917	40.21
10	A	3063	2913	8.88
11	A	1531	1456	1.62
12	A	1525	1450	6.50
13	A	1515	1441	6.06
14	A	1511	1437	4.47
15	A	1506	1432	3.75
16	A	1436	1366	4.76
17	A	1400	1331	1.39
18	A	1376	1308	0.45
19	A	1336	1270	0.19
20	A	1321	1257	5.19
21	A	1303	1239	25.95
22	A	1256	1194	4.75
23	A	1219	1159	6.63
24	A	1178	1121	0.57
25	A	1129	1073	0.18
26	A	1092	1038	2.37
27	A	1057	1005	0.49
28	A	1054	1003	4.46
29	A	985	937	3.11
30	A	970	922	2.01
31	A	920	875	0.89
32	A	877	834	2.28
33	A	865	823	2.08
34	A	709	675	1.82
35	A	650	619	2.91
36	A	532	506	0.74
37	A	465	442	0.08
38	A	416	395	0.73
39	A	286	272	1.04
40	A	259	246	0.17
41	A	244	232	0.21
42	A	95	91	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	2.301	0.139	-0.022
H2	2.402	0.027	-1.104
H3	2.801	1.059	0.287
H4	2.795	-0.705	0.467
S5	-0.106	-1.280	-0.083
C6	-1.703	-0.387	-0.001
H7	-2.284	-0.730	0.859
H8	-2.273	-0.601	-0.907
C9	0.826	0.210	0.367
H10	0.746	0.336	1.451
C11	-1.392	1.119	0.135
H12	-1.439	1.385	1.194
H13	-2.119	1.733	-0.405
C14	0.052	1.329	-0.322
H15	0.432	2.320	-0.053
H16	0.136	1.188	-1.403

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0926	1.0924	1.0928	2.7944	4.0384	4.7483	4.7168	1.5265	2.1507	3.8242	4.1258	4.7139	2.5621	2.8725	2.7741
H2	1.0926		1.7775	1.7768	3.0073	4.2716	5.1368	4.7215	2.1637	3.0607	4.1385	4.6782	4.8826	2.7984	3.2007	2.5640
H3	1.0924	1.7775		1.7733	3.7493	4.7391	5.4200	5.4701	2.1504	2.4693	4.1960	4.3481	5.0132	2.8281	2.7045	3.1580
H4	1.0928	1.7768	1.7733		3.0085	4.5338	5.0940	5.2518	2.1734	2.5004	4.5794	4.7781	5.5542	3.5049	3.8734	3.7617
S5	2.7944	3.0073	3.7493	3.0085		1.8313	2.4354	2.4151	1.8145	2.3857	2.7302	3.2419	3.6372	2.6246	3.6395	2.8092
C6	4.0384	4.2716	4.7391	4.5338	1.8313		1.0926	1.0914	2.6251	2.9378	1.5438	2.1537	2.1979	2.4760	3.4481	2.7985
H7	4.7483	5.1368	5.4200	5.0940	2.4354	1.0926		1.7708	3.2860	3.2658	2.1763	2.3016	2.7731	3.3302	4.1839	3.8278
H8	4.7168	4.7215	5.4701	5.2518	2.4151	1.0914	1.7708		3.4476	3.9437	2.1953	3.0089	2.3923	3.0779	4.0715	3.0416
C9	1.5265	2.1637	2.1504	2.1734	1.8145	2.6251	3.2860	3.4476		1.0944	2.4087	2.6830	3.4041	1.5252	2.1866	2.1368
H10	2.1507	3.0607	2.4693	2.5004	2.3857	2.9378	3.2658	3.9437	1.0944		2.6300	2.4378	3.6882	2.1474	2.5087	3.0404
C11	3.8242	4.1385	4.1960	4.5794	2.7302	1.5438	2.1763	2.1953	2.4087	2.6300		1.0930	1.0938	1.5295	2.1921	2.1694
H12	4.1258	4.6782	4.3481	4.7781	3.2419	2.1537	2.3016	3.0089	2.6830	2.4378	1.0930		1.7719	2.1275	2.4351	3.0439
H13	4.7139	4.8826	5.0132	5.5542	3.6372	2.1979	2.7731	2.3923	3.4041	3.6882	1.0938	1.7719		2.2096	2.6410	2.5252
C14	2.5621	2.7984	2.8281	3.5049	2.6246	2.4760	3.3302	3.0779	1.5252	2.1474	1.5295	2.1275	2.2096		1.0946	1.0933
H15	2.8725	3.2007	2.7045	3.8734	3.6395	3.4481	4.1839	4.0715	2.1866	2.5087	2.1921	2.4351	2.6410	1.0946		1.7864
H16	2.7741	2.5640	3.1580	3.7617	2.8092	2.7985	3.8278	3.0416	2.1368	3.0404	2.1694	3.0439	2.5252	1.0933	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	113.242	C1	C9	H10	109.185
C1	C9	C14	114.193	H2	C1	H3	108.878
H2	C1	H4	108.783	H2	C1	C9	110.305
H3	C1	H4	108.485	H3	C1	C9	109.274
H4	C1	C9	111.067	S5	C6	H7	110.230
S5	C6	H8	108.796	S5	C6	C11	107.680
S5	C9	H10	107.613	S5	C9	C14	103.262
C6	S5	C9	92.115	C6	C11	H12	108.311
C6	C11	H13	111.741	C6	C11	C14	107.346
H7	C6	H8	108.351	H7	C6	C11	110.098
H8	C6	C11	111.679	C9	C14	C11	104.095
C9	C14	H15	112.119	C9	C14	H16	108.247
H10	C9	C14	109.013	C11	C14	H15	112.249
C11	C14	H16	110.502	H12	C11	H13	108.238
H12	C11	C14	107.263	H13	C11	C14	113.732
H15	C14	H16	109.470

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.510
2	H	0.184
3	H	0.171
4	H	0.184
5	S	0.087
6	C	-0.479
7	H	0.202
8	H	0.198
9	C	-0.291
10	H	0.194
11	C	-0.329
12	H	0.179
13	H	0.177
14	C	-0.317
15	H	0.175
16	H	0.174

	x	y	z	Total
	0.385	2.132	0.006	2.167
CHELPG
AIM
ESP

	x	y	z
x	11.212	-0.126	0.263
y	-0.126	10.203	-0.029
z	0.263	-0.029	8.141

<r²>	203.092
(<r²>)^1/2	14.251

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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