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	hartrees
Energy at 0K	-594.776080
Energy at 298.15K	-594.788115
HF Energy	-594.776080
Nuclear repulsion energy	313.969076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3009	14.58
2	A	3141	3003	13.49
3	A	3129	2991	33.38
4	A	3125	2988	26.92
5	A	3113	2976	26.33
6	A	3091	2955	20.79
7	A	3088	2952	43.68
8	A	3072	2937	31.21
9	A	3062	2927	9.37
10	A	3052	2918	24.09
11	A	1525	1458	5.74
12	A	1522	1455	2.61
13	A	1506	1440	4.58
14	A	1501	1435	5.10
15	A	1491	1425	4.98
16	A	1424	1361	10.74
17	A	1380	1320	3.69
18	A	1352	1293	1.75
19	A	1329	1270	2.28
20	A	1306	1248	4.15
21	A	1267	1211	7.90
22	A	1245	1190	4.92
23	A	1199	1146	2.42
24	A	1149	1099	0.22
25	A	1092	1044	0.59
26	A	1078	1031	0.60
27	A	1052	1006	0.40
28	A	1009	964	1.46
29	A	977	934	0.17
30	A	946	904	0.74
31	A	917	877	2.31
32	A	869	831	1.00
33	A	811	776	1.52
34	A	733	701	4.32
35	A	704	673	2.18
36	A	620	593	0.67
37	A	501	479	0.10
38	A	392	374	0.12
39	A	368	351	0.16
40	A	257	245	0.05
41	A	208	199	0.23
42	A	120	115	2.24

Atom	x (Å)	y (Å)	z (Å)
S1	-1.462	-0.451	-0.260
C2	1.900	-0.300	-0.804
H3	1.241	-0.248	-1.671
H4	2.655	0.482	-0.900
H5	2.409	-1.263	-0.837
C6	-0.018	-1.163	0.617
H7	0.234	-2.120	0.165
H8	-0.286	-1.330	1.659
C9	1.118	-0.144	0.498
H10	1.809	-0.287	1.331
C11	-0.761	1.239	-0.314
H12	-1.519	1.952	-0.000
H13	-0.472	1.473	-1.337
C14	0.444	1.226	0.622
H15	0.100	1.367	1.648
H16	1.133	2.040	0.388

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4093	3.0561	4.2699	3.9975	1.8333	2.4169	2.4163	2.7066	3.6414	1.8310	2.4179	2.4179	2.6882	3.0641	3.6553
C2	3.4093		1.0901	1.0908	1.0902	2.5384	2.6512	3.4506	1.5266	2.1375	3.1125	4.1720	3.0085	2.5459	3.4684	2.7356
H3	3.0561	1.0901		1.7678	1.7583	2.7673	2.8091	3.8199	2.1746	3.0558	2.8387	3.9047	2.4507	2.8398	3.8631	3.0797
H4	4.2699	1.0908	1.7678		1.7631	3.4859	3.7103	4.2990	2.1697	2.5073	3.5475	4.5160	3.3089	2.7855	3.7154	2.5308
H5	3.9975	1.0902	1.7583	1.7631		2.8312	2.5438	3.6739	2.1683	2.4525	4.0722	5.1447	4.0046	3.4910	4.2924	3.7470
C6	1.8333	2.5384	2.7673	3.4859	2.8312		1.0884	1.0886	1.5307	2.1483	2.6809	3.5122	3.3126	2.4334	2.7345	3.4108
H7	2.4169	2.6512	2.8091	3.7103	2.5438	1.0884		1.7681	2.1906	2.6839	3.5359	4.4363	3.9580	3.3841	3.7920	4.2619
H8	2.4163	3.4506	3.8199	4.2990	3.6739	1.0886	1.7681		2.1742	2.3632	3.2741	3.8790	4.1073	2.8539	2.7251	3.8711
C9	2.7066	1.5266	2.1746	2.1697	2.1683	1.5307	2.1906	2.1742		1.0923	2.4699	3.4050	2.9166	1.5318	2.1545	2.1864
H10	3.6414	2.1375	3.0558	2.5073	2.4525	2.1483	2.6839	2.3632	1.0923		3.4116	4.2262	3.9265	2.1577	2.3991	2.6000
C11	1.8310	3.1125	2.8387	3.5475	4.0722	2.6809	3.5359	3.2741	2.4699	3.4116		1.0870	1.0885	1.5256	2.1463	2.1726
H12	2.4179	4.1720	3.9047	4.5160	5.1447	3.5122	4.4363	3.8790	3.4050	4.2262	1.0870		1.7643	2.1835	2.3834	2.6818
H13	2.4179	3.0085	2.4507	3.3089	4.0046	3.3126	3.9580	4.1073	2.9166	3.9265	1.0885	1.7643		2.1761	3.0408	2.4229
C14	2.6882	2.5459	2.8398	2.7855	3.4910	2.4334	3.3841	2.8539	1.5318	2.1577	1.5256	2.1835	2.1761		1.0913	1.0913
H15	3.0641	3.4684	3.8631	3.7154	4.2924	2.7345	3.7920	2.7251	2.1545	2.3991	2.1463	2.3834	3.0408	1.0913		1.7622
H16	3.6553	2.7356	3.0797	2.5308	3.7470	3.4108	4.2619	3.8711	2.1864	2.6000	2.1726	2.6818	2.4229	1.0913	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.947	S1	C6	H8	108.888
S1	C6	C9	106.795	S1	C11	H12	109.246
S1	C11	H13	109.168	S1	C11	C14	106.066
C2	C9	C6	112.255	C2	C9	H10	108.266
C2	C9	C14	112.696	H3	C2	H4	108.306
H3	C2	H5	107.503	H3	C2	C9	111.317
H4	C2	H5	107.877	H4	C2	C9	110.888
H5	C2	C9	110.807	C6	S1	C11	94.045
C6	C9	H10	108.826	C6	C9	C14	105.226
H7	C6	H8	108.617	H7	C6	C9	112.425
H8	C6	C9	111.087	C9	C14	C11	107.767
C9	C14	H15	109.290	C9	C14	H16	111.825
H10	C9	C14	109.485	C11	C14	H15	109.073
C11	C14	H16	111.159	H12	C11	H13	108.384
H12	C11	C14	112.300	H13	C11	C14	111.608
H15	C14	H16	107.690

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

using model chemistry: wB97X-D/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	-0.134
2	C	-0.307
3	H	0.105
4	H	0.095
5	H	0.097
6	C	-0.171
7	H	0.104
8	H	0.117
9	C	-0.069
10	H	0.104
11	C	-0.181
12	H	0.111
13	H	0.110
14	C	-0.189
15	H	0.106
16	H	0.101

	x	y	z	Total
	1.874	0.781	0.705	2.149
CHELPG
AIM
ESP

	x	y	z
x	11.726	0.065	0.379
y	0.065	11.287	-0.231
z	0.379	-0.231	9.617

<r²>	193.533
(<r²>)^1/2	13.912

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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