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	hartrees
Energy at 0K	-592.691206
Energy at 298.15K	-592.702996
Nuclear repulsion energy	316.246751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3016	5.64
2	A	3051	3014	15.91
3	A	3045	3008	6.18
4	A	3042	3004	15.59
5	A	3022	2985	17.65
6	A	2991	2955	29.46
7	A	2985	2948	20.97
8	A	2975	2938	25.07
9	A	2967	2930	6.13
10	A	2963	2927	14.20
11	A	1438	1420	8.89
12	A	1429	1411	1.15
13	A	1410	1392	11.36
14	A	1407	1390	9.73
15	A	1394	1377	9.98
16	A	1346	1330	20.11
17	A	1313	1297	7.17
18	A	1284	1268	4.02
19	A	1265	1249	2.04
20	A	1245	1229	5.13
21	A	1210	1196	12.46
22	A	1190	1176	8.72
23	A	1146	1131	1.71
24	A	1087	1073	0.38
25	A	1045	1032	1.47
26	A	1038	1026	1.43
27	A	1010	998	0.93
28	A	983	971	3.92
29	A	941	930	0.53
30	A	921	909	0.03
31	A	878	867	6.09
32	A	840	830	1.16
33	A	810	800	1.51
34	A	716	707	6.56
35	A	686	678	1.48
36	A	603	596	2.44
37	A	489	483	0.12
38	A	376	371	0.19
39	A	342	338	0.11
40	A	247	244	0.08
41	A	188	186	0.24
42	A	120	119	2.15

Atom	x (Å)	y (Å)	z (Å)
S1	-1.443	-0.422	-0.263
C2	1.799	-0.319	-0.843
H3	1.062	-0.272	-1.663
H4	2.547	0.473	-1.004
H5	2.313	-1.290	-0.921
C6	-0.032	-1.150	0.645
H7	0.203	-2.133	0.208
H8	-0.310	-1.286	1.701
C9	1.114	-0.169	0.496
H10	1.845	-0.335	1.308
C11	-0.694	1.243	-0.313
H12	-1.449	1.988	-0.026
H13	-0.359	1.462	-1.339
C14	0.470	1.198	0.651
H15	0.101	1.315	1.684
H16	1.188	2.013	0.453

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.2954	2.8736	4.1561	3.9105	1.8287	2.4203	2.4264	2.6792	3.6451	1.8262	2.4216	2.4255	2.6686	3.0316	3.6556
C2	3.2954		1.1033	1.1016	1.1011	2.5016	2.6347	3.4436	1.5114	2.1513	2.9896	4.0672	2.8417	2.5101	3.4556	2.7368
H3	2.8736	1.1033		1.7876	1.7750	2.7006	2.7752	3.7720	2.1613	3.0724	2.6834	3.7539	2.2648	2.8041	3.8264	3.1160
H4	4.1561	1.1016	1.7876		1.7810	3.4650	3.7088	4.3102	2.1713	2.5471	3.4024	4.3842	3.0878	2.7526	3.7306	2.5175
H5	3.9105	1.1011	1.7750	1.7810		2.8234	2.5370	3.7093	2.1683	2.4698	3.9783	5.0694	3.8581	3.4726	4.2973	3.7498
C6	1.8287	2.5016	2.7006	3.4650	2.8234		1.1008	1.1008	1.5159	2.1513	2.6605	3.5073	3.2960	2.4012	2.6779	3.3950
H7	2.4203	2.6347	2.7752	3.7088	2.5370	1.1008		1.7915	2.1835	2.6715	3.5312	4.4455	3.9536	3.3707	3.7512	4.2675
H8	2.4264	3.4436	3.7720	4.3102	3.7093	1.1008	1.7915		2.1748	2.3887	3.2551	3.8724	4.0982	2.8078	2.6328	3.8317
C9	2.6792	1.5114	2.1613	2.1713	2.1683	1.5159	2.1835	2.1748		1.1052	2.4321	3.3902	2.8626	1.5192	2.1542	2.1831
H10	3.6451	2.1513	3.0724	2.5471	2.4698	2.1513	2.6715	2.3887	1.1052		3.4002	4.2455	3.8846	2.1616	2.4302	2.5829
C11	1.8262	2.9896	2.6834	3.4024	3.9783	2.6605	3.5312	3.2551	2.4321	3.4002		1.0989	1.1019	1.5117	2.1501	2.1729
H12	2.4216	4.0672	3.7539	4.3842	5.0694	3.5073	4.4455	3.8724	3.3902	4.2455	1.0989		1.7862	2.1828	2.4038	2.6806
H13	2.4255	2.8417	2.2648	3.0878	3.8581	3.2960	3.9536	4.0982	2.8626	3.8846	1.1019	1.7862		2.1715	3.0613	2.4305
C14	2.6686	2.5101	2.8041	2.7526	3.4726	2.4012	3.3707	2.8078	1.5192	2.1616	1.5117	2.1828	2.1715		1.1036	1.1034
H15	3.0316	3.4556	3.8264	3.7306	4.2973	2.6779	3.7512	2.6328	2.1542	2.4302	2.1501	2.4038	3.0613	1.1036		1.7846
H16	3.6556	2.7368	3.1160	2.5175	3.7498	3.3950	4.2675	3.8317	2.1831	2.5829	2.1729	2.6806	2.4305	1.1034	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.868	S1	C6	H8	109.310
S1	C6	C9	106.082	S1	C11	H12	109.220
S1	C11	H13	109.354	S1	C11	C14	105.773
C2	C9	C6	111.453	C2	C9	H10	109.628
C2	C9	C14	111.840	H3	C2	H4	108.330
H3	C2	H5	107.256	H3	C2	C9	110.535
H4	C2	H5	107.906	H4	C2	C9	111.433
H5	C2	C9	111.224	C6	S1	C11	93.427
C6	C9	H10	109.321	C6	C9	C14	104.584
H7	C6	H8	108.915	H7	C6	C9	112.141
H8	C6	C9	111.437	C9	C14	C11	106.725
C9	C14	H15	109.415	C9	C14	H16	111.717
H10	C9	C14	109.897	C11	C14	H15	109.611
C11	C14	H16	111.430	H12	C11	H13	108.506
H12	C11	C14	112.511	H13	C11	C14	111.406
H15	C14	H16	107.927

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

using model chemistry: LSDA/6-311G**

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	-0.380
3	H	0.166
4	H	0.152
5	H	0.156
6	C	-0.430
7	H	0.192
8	H	0.198
9	C	-0.310
10	H	0.176
11	C	-0.468
12	H	0.201
13	H	0.194
14	C	-0.305
15	H	0.177
16	H	0.169

	x	y	z	Total
	1.940	0.765	0.704	2.201
CHELPG
AIM
ESP

	x	y	z
x	11.881	0.190	0.415
y	0.190	11.226	-0.237
z	0.415	-0.237	9.525

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G**

States and conformations

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