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	hartrees
Energy at 0K	-594.409269
Energy at 298.15K	-594.401599
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3005	28.27
2	A	3129	3005	22.68
3	A	3109	2986	28.75
4	A	3099	2976	43.17
5	A	3087	2964	28.41
6	A	3074	2952	27.30
7	A	3054	2933	12.40
8	A	3052	2931	24.50
9	A	3045	2924	45.88
10	A	3039	2919	9.28
11	A	1534	1473	1.32
12	A	1528	1468	5.19
13	A	1519	1459	4.92
14	A	1516	1456	3.15
15	A	1512	1452	1.89
16	A	1440	1383	2.25
17	A	1397	1341	1.88
18	A	1375	1321	0.79
19	A	1340	1287	0.45
20	A	1318	1266	7.80
21	A	1301	1249	27.20
22	A	1250	1201	4.68
23	A	1212	1164	6.80
24	A	1166	1120	0.43
25	A	1116	1072	0.08
26	A	1085	1042	2.45
27	A	1046	1005	4.34
28	A	1037	996	0.32
29	A	986	947	2.51
30	A	958	920	1.81
31	A	904	868	0.64
32	A	875	840	2.23
33	A	851	817	1.50
34	A	682	655	2.44
35	A	624	600	3.70
36	A	529	508	0.72
37	A	460	441	0.10
38	A	412	396	0.77
39	A	284	273	1.08
40	A	256	246	0.16
41	A	241	231	0.20
42	A	95	91	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	-2.283	0.128	0.213
H2	-2.227	0.015	1.301
H3	-2.861	1.033	-0.014
H4	-2.836	-0.728	-0.188
S5	0.123	-1.305	-0.069
C6	1.680	-0.366	0.284
H7	2.514	-0.835	-0.245
H8	1.887	-0.407	1.358
C9	-0.887	0.230	-0.398
H10	-0.977	0.327	-1.487
C11	1.425	1.076	-0.178
H12	1.589	1.151	-1.260
H13	2.116	1.774	0.310
C14	-0.039	1.389	0.144
H15	-0.364	2.343	-0.292
H16	-0.175	1.459	1.232

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0953	1.0978	1.0952	2.8145	3.9952	4.9148	4.3578	1.5272	2.1529	3.8474	4.2673	4.6980	2.5750	2.9734	2.6938
H2	1.0953		1.7800	1.7723	3.0227	4.0551	5.0584	4.1356	2.1739	3.0707	4.0800	4.7335	4.7888	2.8302	3.3795	2.5101
H3	1.0978	1.7800		1.7701	3.7915	4.7619	5.6959	5.1484	2.1657	2.4939	4.2898	4.6230	5.0425	2.8489	2.8332	2.9919
H4	1.0952	1.7723	1.7701		3.0171	4.5559	5.3520	4.9805	2.1817	2.5015	4.6273	4.9255	5.5705	3.5236	3.9433	3.7262
S5	2.8145	3.0227	3.7915	3.0171		1.8528	2.4436	2.4403	1.8664	2.4254	2.7155	3.0981	3.6868	2.7072	3.6864	3.0692
C6	3.9952	4.0551	4.7619	4.5559	1.8528		1.0933	1.0946	2.7229	3.2676	1.5351	2.1665	2.1834	2.4611	3.4420	2.7697
H7	4.9148	5.0584	5.6959	5.3520	2.4436	1.0933		1.7738	3.5677	3.8834	2.2004	2.4147	2.6966	3.4087	4.2878	3.8309
H8	4.3578	4.1356	5.1484	4.9805	2.4403	1.0946	1.7738		3.3448	4.1029	2.1847	3.0616	2.4306	2.9003	3.9180	2.7839
C9	1.5272	2.1739	2.1657	2.1817	1.8664	2.7229	3.5677	3.3448		1.0966	2.4720	2.7790	3.4503	1.5353	2.1792	2.1625
H10	2.1529	3.0707	2.4939	2.5015	2.4254	3.2676	3.8834	4.1029	1.0966		2.8355	2.7038	3.8579	2.1600	2.4217	3.0521
C11	3.8474	4.0800	4.2898	4.6273	2.7155	1.5351	2.2004	2.1847	2.4720	2.8355		1.0971	1.0967	1.5318	2.1953	2.1668
H12	4.2673	4.7335	4.6230	4.9255	3.0981	2.1665	2.4147	3.0616	2.7790	2.7038	1.0971		1.7696	2.1634	2.4847	3.0688
H13	4.6980	4.7888	5.0425	5.5705	3.6868	2.1834	2.6966	2.4306	3.4503	3.8579	1.0967	1.7696		2.1955	2.6146	2.4893
C14	2.5750	2.8302	2.8489	3.5236	2.7072	2.4611	3.4087	2.9003	1.5353	2.1600	1.5318	2.1634	2.1955		1.0974	1.0985
H15	2.9734	3.3795	2.8332	3.9433	3.6864	3.4420	4.2878	3.9180	2.1792	2.4217	2.1953	2.4847	2.6146	1.0974		1.7712
H16	2.6938	2.5101	2.9919	3.7262	3.0692	2.7697	3.8309	2.7839	2.1625	3.0521	2.1668	3.0688	2.4893	1.0985	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.678	C1	C9	H10	109.178
C1	C9	C14	114.451	H2	C1	H3	108.515
H2	C1	H4	108.014	H2	C1	C9	110.905
H3	C1	H4	107.641	H3	C1	C9	110.113
H4	C1	C9	111.535	S5	C6	H7	109.362
S5	C6	H8	109.048	S5	C6	C11	106.172
S5	C9	H10	107.000	S5	C9	C14	105.047
C6	S5	C9	94.126	C6	C11	H12	109.662
C6	C11	H13	111.025	C6	C11	C14	106.734
H7	C6	H8	108.341	H7	C6	C11	112.597
H8	C6	C11	111.253	C9	C14	C11	107.406
C9	C14	H15	110.630	C9	C14	H16	109.256
H10	C9	C14	109.171	C11	C14	H15	112.167
C11	C14	H16	109.836	H12	C11	H13	107.534
H12	C11	C14	109.651	H13	C11	C14	112.231
H15	C14	H16	107.527

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

using model chemistry: G3B3

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	CHELPG	ESP
1	C	-0.441	-0.259	-0.437
2	H	0.159	0.047	0.103
3	H	0.145	0.044	0.094
4	H	0.157	0.109	0.154
5	S	0.052	-0.363	-0.332
6	C	-0.407	0.123	-0.020
7	H	0.172	0.045	0.094
8	H	0.171	0.030	0.087
9	C	-0.225	0.252	0.255
10	H	0.162	-0.007	0.027
11	C	-0.267	-0.226	-0.291
12	H	0.149	0.066	0.104
13	H	0.146	0.063	0.102
14	C	-0.260	0.048	-0.051
15	H	0.144	0.005	0.042
16	H	0.145	0.021	0.068

	x	y	z	Total
	0.370	2.106	0.005	2.138
CHELPG	0.366	2.042	-0.033	2.075
AIM
ESP	0.371	2.111	-0.012	2.143

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	205.778
(<r²>)^1/2	14.345

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

using model chemistry: G3B3

States and conformations

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