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	hartrees
Energy at 0K	-594.774607
Energy at 298.15K	-594.786378
Nuclear repulsion energy	308.813588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3020	28.64
2	A	3110	3017	18.29
3	A	3095	3002	25.87
4	A	3082	2990	39.96
5	A	3071	2979	29.22
6	A	3050	2958	29.47
7	A	3035	2944	14.24
8	A	3033	2942	23.52
9	A	3025	2934	50.83
10	A	3020	2929	6.44
11	A	1477	1433	0.50
12	A	1468	1424	4.78
13	A	1460	1416	5.48
14	A	1457	1413	3.51
15	A	1454	1410	1.49
16	A	1395	1353	2.03
17	A	1370	1329	1.90
18	A	1349	1308	0.71
19	A	1312	1273	0.17
20	A	1283	1244	5.62
21	A	1268	1230	20.44
22	A	1224	1187	4.80
23	A	1186	1151	9.26
24	A	1150	1115	0.63
25	A	1101	1068	0.44
26	A	1063	1031	2.35
27	A	1035	1004	2.30
28	A	1025	994	2.11
29	A	967	938	1.98
30	A	948	920	1.29
31	A	902	875	0.70
32	A	859	833	1.11
33	A	845	820	1.82
34	A	676	656	2.44
35	A	618	600	3.76
36	A	526	510	0.79
37	A	459	445	0.16
38	A	411	398	0.68
39	A	283	275	1.05
40	A	258	251	0.18
41	A	241	233	0.11
42	A	94	91	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.281	0.127	0.218
H2	-2.221	0.010	1.312
H3	-2.865	1.037	-0.005
H4	-2.838	-0.733	-0.186
S5	0.125	-1.307	-0.074
C6	1.677	-0.361	0.295
H7	2.521	-0.839	-0.222
H8	1.868	-0.397	1.379
C9	-0.889	0.232	-0.398
H10	-0.981	0.324	-1.493
C11	1.423	1.074	-0.182
H12	1.586	1.138	-1.271
H13	2.119	1.782	0.300
C14	-0.039	1.390	0.139
H15	-0.364	2.349	-0.300
H16	-0.175	1.464	1.233

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1018	1.1040	1.1013	2.8167	3.9890	4.9186	4.3404	1.5257	2.1577	3.8446	4.2654	4.7015	2.5744	2.9796	2.6933
H2	1.1018		1.7903	1.7820	3.0264	4.0455	5.0561	4.1098	2.1783	3.0826	4.0798	4.7367	4.7956	2.8354	3.3934	2.5111
H3	1.1040	1.7903		1.7791	3.8006	4.7621	5.7084	5.1360	2.1700	2.5042	4.2926	4.6289	5.0486	2.8518	2.8397	2.9926
H4	1.1013	1.7820	1.7791		3.0209	4.5561	5.3609	4.9711	2.1849	2.5048	4.6290	4.9245	5.5795	3.5280	3.9534	3.7325
S5	2.8167	3.0264	3.8006	3.0209		1.8546	2.4458	2.4447	1.8711	2.4290	2.7143	3.0894	3.6954	2.7107	3.6954	3.0782
C6	3.9890	4.0455	4.7621	4.5561	1.8546		1.0997	1.1015	2.7231	3.2761	1.5331	2.1693	2.1879	2.4567	3.4439	2.7637
H7	4.9186	5.0561	5.7084	5.3609	2.4458	1.0997		1.7851	3.5789	3.9036	2.2066	2.4258	2.7031	3.4144	4.3007	3.8330
H8	4.3404	4.1098	5.1360	4.9711	2.4447	1.1015	1.7851		3.3397	4.1095	2.1903	3.0754	2.4446	2.8927	3.9165	2.7668
C9	1.5257	2.1783	2.1700	2.1849	1.8711	2.7231	3.5789	3.3397		1.1031	2.4708	2.7768	3.4550	1.5341	2.1836	2.1654
H10	2.1577	3.0826	2.5042	2.5048	2.4290	3.2761	3.9036	4.1095	1.1031		2.8399	2.7022	3.8663	2.1653	2.4297	3.0631
C11	3.8446	4.0798	4.2926	4.6290	2.7143	1.5331	2.2066	2.1903	2.4708	2.8399		1.1035	1.1026	1.5304	2.1985	2.1699
H12	4.2654	4.7367	4.6289	4.9245	3.0894	2.1693	2.4258	3.0754	2.7768	2.7022	1.1035		1.7793	2.1668	2.4926	3.0790
H13	4.7015	4.7956	5.0486	5.5795	3.6954	2.1879	2.7031	2.4446	3.4550	3.8663	1.1026	1.7793		2.1990	2.6161	2.4968
C14	2.5744	2.8354	2.8518	3.5280	2.7107	2.4567	3.4144	2.8927	1.5341	2.1653	1.5304	2.1668	2.1990		1.1033	1.1049
H15	2.9796	3.3934	2.8397	3.9534	3.6954	3.4439	4.3007	3.9165	2.1836	2.4297	2.1985	2.4926	2.6161	1.1033		1.7806
H16	2.6933	2.5111	2.9926	3.7325	3.0782	2.7637	3.8330	2.7668	2.1654	3.0631	2.1699	3.0790	2.4968	1.1049	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.637	C1	C9	H10	109.272
C1	C9	C14	114.569	H2	C1	H3	108.507
H2	C1	H4	107.968	H2	C1	C9	110.973
H3	C1	H4	107.556	H3	C1	C9	110.183
H4	C1	C9	111.530	S5	C6	H7	109.076
S5	C6	H8	108.905	S5	C6	C11	106.108
S5	C9	H10	106.642	S5	C9	C14	105.078
C6	S5	C9	93.924	C6	C11	H12	109.650
C6	C11	H13	111.160	C6	C11	C14	106.625
H7	C6	H8	108.384	H7	C6	C11	112.852
H8	C6	C11	111.421	C9	C14	C11	107.465
C9	C14	H15	110.719	C9	C14	H16	109.198
H10	C9	C14	109.294	C11	C14	H15	112.160
C11	C14	H16	109.796	H12	C11	H13	107.520
H12	C11	C14	109.636	H13	C11	C14	112.245
H15	C14	H16	107.481

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

using model chemistry: B3LYP/cc-pVDZ

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	0.049
2	H	0.025
3	H	0.017
4	H	0.025
5	S	-0.071
6	C	-0.074
7	H	0.040
8	H	0.046
9	C	-0.181
10	H	0.028
11	C	0.008
12	H	0.018
13	H	0.007
14	C	0.046
15	H	0.007
16	H	0.011

	x	y	z	Total
	0.323	1.889	-0.002	1.916
CHELPG
AIM
ESP

	x	y	z
x	12.151	-0.146	0.322
y	-0.146	10.742	-0.050
z	0.322	-0.050	8.405

<r²>	206.142
(<r²>)^1/2	14.358

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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