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	hartrees
Energy at 0K	-594.615126
Energy at 298.15K	-594.626713
Nuclear repulsion energy	308.883109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3038	3022	16.80
2	A	3032	3015	30.29
3	A	3031	3015	20.11
4	A	3022	3006	25.25
5	A	3001	2985	32.85
6	A	2986	2970	4.80
7	A	2983	2966	46.83
8	A	2964	2947	25.06
9	A	2960	2944	34.81
10	A	2941	2925	13.87
11	A	1472	1464	3.71
12	A	1465	1457	1.32
13	A	1456	1448	3.19
14	A	1446	1438	1.16
15	A	1440	1432	1.85
16	A	1373	1365	4.48
17	A	1333	1325	9.48
18	A	1302	1294	1.44
19	A	1272	1265	6.06
20	A	1257	1250	8.18
21	A	1206	1199	6.92
22	A	1190	1183	9.71
23	A	1136	1130	0.74
24	A	1105	1099	0.15
25	A	1042	1036	0.60
26	A	1028	1023	0.98
27	A	1007	1002	0.27
28	A	958	952	1.05
29	A	926	921	0.19
30	A	896	891	0.55
31	A	868	863	2.03
32	A	827	822	0.61
33	A	767	763	1.11
34	A	684	680	4.37
35	A	645	642	2.89
36	A	575	572	0.77
37	A	474	472	0.24
38	A	362	360	0.18
39	A	339	337	0.22
40	A	217	216	0.08
41	A	189	188	0.32
42	A	99	98	2.26

Atom	x (Å)	y (Å)	z (Å)
S1	-1.497	-0.456	-0.260
C2	1.940	-0.305	-0.808
H3	1.293	-0.222	-1.695
H4	2.723	0.466	-0.884
H5	2.433	-1.290	-0.849
C6	-0.014	-1.182	0.617
H7	0.234	-2.144	0.146
H8	-0.284	-1.368	1.667
C9	1.135	-0.148	0.501
H10	1.823	-0.292	1.352
C11	-0.769	1.262	-0.316
H12	-1.533	1.982	0.005
H13	-0.485	1.497	-1.352
C14	0.455	1.242	0.627
H15	0.117	1.391	1.665
H16	1.153	2.061	0.384

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4835	3.1458	4.3646	4.0599	1.8698	2.4517	2.4535	2.7568	3.6948	1.8671	2.4529	2.4553	2.7347	3.1181	3.7107
C2	3.4835		1.1011	1.1018	1.1015	2.5731	2.6831	3.4930	1.5453	2.1635	3.1680	4.2377	3.0698	2.5804	3.5096	2.7640
H3	3.1458	1.1011		1.7829	1.7760	2.8246	2.8639	3.8864	2.2034	3.0940	2.8908	3.9672	2.4968	2.8702	3.9087	3.0914
H4	4.3646	1.1018	1.7829		1.7795	3.5305	3.7502	4.3486	2.1950	2.5264	3.6265	4.6055	3.4026	2.8338	3.7611	2.5728
H5	4.0599	1.1015	1.7760	1.7795		2.8547	2.5596	3.7036	2.1937	2.4922	4.1285	5.2119	4.0657	3.5353	4.3437	3.7926
C6	1.8698	2.5731	2.8246	3.5305	2.8547		1.0991	1.0997	1.5506	2.1701	2.7233	3.5633	3.3582	2.4693	2.7812	3.4544
H7	2.4517	2.6831	2.8639	3.7502	2.5596	1.0991		1.7847	2.2183	2.7215	3.5805	4.4909	4.0018	3.4266	3.8487	4.3099
H8	2.4535	3.4930	3.8864	4.3486	3.7036	1.0997	1.7847		2.2045	2.3864	3.3294	3.9429	4.1668	2.9048	2.7870	3.9320
C9	2.7568	1.5453	2.2034	2.1950	2.1937	1.5506	2.2183	2.2045		1.1043	2.5054	3.4496	2.9599	1.5520	2.1809	2.2113
H10	3.6948	2.1635	3.0940	2.5264	2.4922	2.1701	2.7215	2.3864	1.1043		3.4521	4.2726	3.9802	2.1802	2.4170	2.6310
C11	1.8671	3.1680	2.8908	3.6265	4.1285	2.7233	3.5805	3.3294	2.5054	3.4521		1.0982	1.0996	1.5444	2.1739	2.1953
H12	2.4529	4.2377	3.9672	4.6055	5.2119	3.5633	4.4909	3.9429	3.4496	4.2726	1.0982		1.7823	2.2106	2.4145	2.7138
H13	2.4553	3.0698	2.4968	3.4026	4.0657	3.3582	4.0018	4.1668	2.9599	3.9802	1.0996	1.7823		2.2053	3.0787	2.4528
C14	2.7347	2.5804	2.8702	2.8338	3.5353	2.4693	3.4266	2.9048	1.5520	2.1802	1.5444	2.2106	2.2053		1.1023	1.1027
H15	3.1181	3.5096	3.9087	3.7611	4.3437	2.7812	3.8487	2.7870	2.1809	2.4170	2.1739	2.4145	3.0787	1.1023		1.7783
H16	3.7107	2.7640	3.0914	2.5728	3.7926	3.4544	4.3099	3.9320	2.2113	2.6310	2.1953	2.7138	2.4528	1.1027	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.537	S1	C6	H8	108.633
S1	C6	C9	107.041	S1	C11	H12	108.844
S1	C11	H13	108.950	S1	C11	C14	106.183
C2	C9	C6	112.429	C2	C9	H10	108.329
C2	C9	C14	112.843	H3	C2	H4	108.069
H3	C2	H5	107.475	H3	C2	C9	111.632
H4	C2	H5	107.737	H4	C2	C9	110.923
H5	C2	C9	110.838	C6	S1	C11	93.564
C6	C9	H10	108.478	C6	C9	C14	105.477
H7	C6	H8	108.516	H7	C6	C9	112.573
H8	C6	C9	111.430	C9	C14	C11	108.028
C9	C14	H15	109.336	C9	C14	H16	111.691
H10	C9	C14	109.165	C11	C14	H15	109.304
C11	C14	H16	110.953	H12	C11	H13	108.372
H12	C11	C14	112.449	H13	C11	C14	111.943
H15	C14	H16	107.502

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.195
2	C	-0.357
3	H	0.122
4	H	0.096
5	H	0.100
6	C	-0.161
7	H	0.105
8	H	0.105
9	C	0.063
10	H	0.055
11	C	-0.152
12	H	0.109
13	H	0.110
14	C	-0.174
15	H	0.090
16	H	0.082

	x	y	z	Total
	1.901	0.803	0.665	2.168
CHELPG
AIM
ESP

	x	y	z
x	11.397	0.063	0.291
y	0.063	10.797	-0.167
z	0.291	-0.167	9.245

<r²>	199.591
(<r²>)^1/2	14.128

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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