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	hartrees
Energy at 0K	-585.851316
Energy at 298.15K	-585.862891
Nuclear repulsion energy	313.048617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3470	3107	0.05
2	A	3466	3104	0.11
3	A	3441	3082	0.33
4	A	3407	3051	1.37
5	A	3401	3046	1.16
6	A	3360	3009	0.79
7	A	3328	2980	0.61
8	A	3298	2953	2.89
9	A	3295	2951	1.19
10	A	3292	2948	5.58
11	A	1654	1481	4.60
12	A	1644	1472	0.36
13	A	1637	1466	5.28
14	A	1628	1458	1.80
15	A	1618	1449	3.31
16	A	1525	1366	8.95
17	A	1466	1313	6.37
18	A	1435	1285	0.83
19	A	1417	1269	0.45
20	A	1386	1241	0.79
21	A	1349	1208	10.02
22	A	1312	1175	1.98
23	A	1275	1142	3.83
24	A	1208	1082	0.94
25	A	1159	1038	1.68
26	A	1146	1026	1.69
27	A	1118	1001	1.41
28	A	1079	966	3.14
29	A	1031	924	1.03
30	A	1014	908	1.23
31	A	967	866	2.38
32	A	911	816	1.54
33	A	880	788	2.98
34	A	828	741	0.68
35	A	809	724	0.79
36	A	665	595	3.89
37	A	537	481	0.89
38	A	378	338	0.48
39	A	355	318	0.07
40	A	239	214	0.04
41	A	179	160	0.09
42	A	90	81	1.30

Atom	x (Å)	y (Å)	z (Å)
S1	-1.439	-0.459	-0.267
C2	1.816	-0.371	-0.857
H3	1.059	-0.329	-1.655
H4	2.579	0.398	-1.048
H5	2.298	-1.360	-0.887
C6	-0.046	-1.115	0.704
H7	0.208	-2.132	0.358
H8	-0.299	-1.179	1.779
C9	1.139	-0.143	0.506
H10	1.882	-0.273	1.315
C11	-0.759	1.236	-0.308
H12	-1.507	1.968	0.044
H13	-0.491	1.513	-1.344
C14	0.498	1.263	0.588
H15	0.208	1.465	1.633
H16	1.202	2.048	0.266

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3098	2.8617	4.1821	3.8944	1.8212	2.4299	2.4505	2.7104	3.6837	1.8270	2.4471	2.4387	2.7290	3.1660	3.6807
C2	3.3098		1.1008	1.1002	1.1002	2.5413	2.6757	3.4754	1.5388	2.1755	3.0846	4.1627	3.0187	2.5488	3.4874	2.7372
H3	2.8617	1.1008		1.7905	1.7851	2.7218	2.8330	3.7902	2.1707	3.0829	2.7516	3.8406	2.4281	2.8076	3.8419	3.0601
H4	4.1821	1.1002	1.7905		1.7878	3.5002	3.7412	4.3320	2.1863	2.5538	3.5194	4.5111	3.2793	2.7846	3.7350	2.5186
H5	3.8944	1.1002	1.7851	1.7878		2.8438	2.5521	3.7271	2.1831	2.4914	4.0520	5.1402	4.0303	3.5066	4.3250	3.7611
C6	1.8212	2.5413	2.7218	3.5002	2.8438		1.1035	1.1063	1.5459	2.1909	2.6576	3.4756	3.3621	2.4423	2.7544	3.4291
H7	2.4299	2.6757	2.8330	3.7412	2.5521	1.1035		1.7853	2.2012	2.6787	3.5667	4.4552	4.0829	3.4147	3.8165	4.2975
H8	2.4505	3.4754	3.7902	4.3320	3.7271	1.1063	1.7853		2.1829	2.4074	3.2248	3.7912	4.1277	2.8312	2.6962	3.8676
C9	2.7104	1.5388	2.1707	2.1863	2.1831	1.5459	2.2012	2.1829		1.1062	2.4829	3.4165	2.9702	1.5470	2.1736	2.2048
H10	3.6837	2.1755	3.0829	2.5538	2.4914	2.1909	2.6787	2.4074	1.1062		3.4472	4.2573	3.9865	2.1912	2.4341	2.6359
C11	1.8270	3.0846	2.7516	3.5194	4.0520	2.6576	3.5667	3.2248	2.4829	3.4472		1.1042	1.1053	1.5434	2.1802	2.1986
H12	2.4471	4.1627	3.8406	4.5111	5.1402	3.4756	4.4552	3.7912	3.4165	4.2573	1.1042		1.7787	2.1943	2.3917	2.7201
H13	2.4387	3.0187	2.4281	3.2793	4.0303	3.3621	4.0829	4.1277	2.9702	3.9865	1.1053	1.7787		2.1850	3.0584	2.3973
C14	2.7290	2.5488	2.8076	2.7846	3.5066	2.4423	3.4147	2.8312	1.5470	2.1912	1.5434	2.1943	2.1850		1.1034	1.1031
H15	3.1660	3.4874	3.8419	3.7350	4.3250	2.7544	3.8165	2.6962	2.1736	2.4341	2.1802	2.3917	3.0584	1.1034		1.7884
H16	3.6807	2.7372	3.0601	2.5186	3.7611	3.4291	4.2975	3.8676	2.2048	2.6359	2.1986	2.7201	2.3973	1.1031	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.925	S1	C6	H8	111.305
S1	C6	C9	106.928	S1	C11	H12	110.776
S1	C11	H13	110.097	S1	C11	C14	107.836
C2	C9	C6	110.940	C2	C9	H10	109.585
C2	C9	C14	111.373	H3	C2	H4	108.874
H3	C2	H5	108.396	H3	C2	C9	109.527
H4	C2	H5	108.678	H4	C2	C9	110.784
H5	C2	C9	110.528	C6	S1	C11	93.518
C6	C9	H10	110.299	C6	C9	C14	104.305
H7	C6	H8	107.782	H7	C6	C9	111.264
H8	C6	C9	109.667	C9	C14	C11	106.916
C9	C14	H15	109.042	C9	C14	H16	111.506
H10	C9	C14	110.246	C11	C14	H15	109.795
C11	C14	H16	111.264	H12	C11	H13	107.228
H12	C11	C14	110.855	H13	C11	C14	110.062
H15	C14	H16	108.293

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

using model chemistry: LSDA/STO-3G

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	0.111
2	C	-0.277
3	H	0.095
4	H	0.091
5	H	0.092
6	C	-0.253
7	H	0.095
8	H	0.089
9	C	-0.075
10	H	0.092
11	C	-0.255
12	H	0.094
13	H	0.091
14	C	-0.176
15	H	0.092
16	H	0.094

	x	y	z	Total
	1.029	0.470	0.428	1.209
CHELPG
AIM
ESP

	x	y	z
x	4.908	-0.110	0.336
y	-0.110	5.357	-0.351
z	0.336	-0.351	4.180

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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