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	hartrees
Energy at 0K	-594.617068
Energy at 298.15K	-594.628658
Nuclear repulsion energy	308.028614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3043	3027	16.60
2	A	3037	3020	17.27
3	A	3033	3016	34.13
4	A	3022	3006	33.19
5	A	3003	2987	40.49
6	A	2990	2974	4.77
7	A	2987	2971	55.43
8	A	2965	2949	36.99
9	A	2960	2944	41.09
10	A	2944	2928	15.99
11	A	1477	1469	5.95
12	A	1472	1464	1.47
13	A	1463	1455	6.27
14	A	1454	1446	2.82
15	A	1447	1440	3.69
16	A	1377	1369	8.28
17	A	1330	1323	7.49
18	A	1301	1294	1.75
19	A	1272	1265	5.66
20	A	1258	1251	9.49
21	A	1212	1206	10.30
22	A	1193	1187	6.15
23	A	1137	1131	1.06
24	A	1106	1100	0.15
25	A	1044	1038	0.68
26	A	1032	1027	0.75
27	A	1006	1001	0.56
28	A	955	950	1.37
29	A	928	923	0.24
30	A	894	890	0.98
31	A	870	866	2.79
32	A	828	824	0.64
33	A	763	759	1.36
34	A	682	678	4.52
35	A	639	635	3.10
36	A	571	568	0.67
37	A	473	471	0.27
38	A	367	365	0.12
39	A	342	340	0.18
40	A	220	219	0.05
41	A	192	191	0.29
42	A	100	99	2.29

Atom	x (Å)	y (Å)	z (Å)
S1	-1.505	-0.457	-0.261
C2	1.946	-0.307	-0.811
H3	1.299	-0.230	-1.699
H4	2.728	0.467	-0.887
H5	2.444	-1.291	-0.847
C6	-0.013	-1.184	0.620
H7	0.236	-2.148	0.151
H8	-0.281	-1.364	1.673
C9	1.138	-0.149	0.500
H10	1.828	-0.294	1.353
C11	-0.768	1.268	-0.316
H12	-1.530	1.991	0.007
H13	-0.482	1.501	-1.353
C14	0.457	1.243	0.628
H15	0.119	1.390	1.668
H16	1.157	2.062	0.386

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4978	3.1595	4.3774	4.0781	1.8793	2.4619	2.4621	2.7679	3.7068	1.8762	2.4624	2.4638	2.7440	3.1262	3.7216
C2	3.4978		1.1021	1.1030	1.1027	2.5795	2.6897	3.4990	1.5481	2.1664	3.1764	4.2467	3.0757	2.5866	3.5160	2.7695
H3	3.1595	1.1021		1.7851	1.7780	2.8305	2.8689	3.8927	2.2070	3.0980	2.9029	3.9809	2.5074	2.8799	3.9187	3.1020
H4	4.3774	1.1030	1.7851		1.7811	3.5368	3.7578	4.3539	2.1979	2.5305	3.6310	4.6098	3.4042	2.8377	3.7661	2.5754
H5	4.0781	1.1027	1.7780	1.7811		2.8635	2.5697	3.7120	2.1966	2.4925	4.1399	5.2239	4.0753	3.5416	4.3494	3.7973
C6	1.8793	2.5795	2.8305	3.5368	2.8635		1.1004	1.1009	1.5528	2.1722	2.7305	3.5717	3.3647	2.4722	2.7826	3.4586
H7	2.4619	2.6897	2.8689	3.7578	2.5697	1.1004		1.7880	2.2206	2.7230	3.5901	4.5020	4.0110	3.4312	3.8513	4.3158
H8	2.4621	3.4990	3.8927	4.3539	3.7120	1.1009	1.7880		2.2057	2.3866	3.3342	3.9485	4.1717	2.9042	2.7833	3.9323
C9	2.7679	1.5481	2.2070	2.1979	2.1966	1.5528	2.2206	2.2057		1.1060	2.5107	3.4554	2.9632	1.5548	2.1840	2.2140
H10	3.7068	2.1664	3.0980	2.5305	2.4925	2.1722	2.7230	2.3866	1.1060		3.4580	4.2785	3.9845	2.1832	2.4195	2.6334
C11	1.8762	3.1764	2.9029	3.6310	4.1399	2.7305	3.5901	3.3342	2.5107	3.4580		1.0995	1.1008	1.5462	2.1768	2.1972
H12	2.4624	4.2467	3.9809	4.6098	5.2239	3.5717	4.5020	3.9485	3.4554	4.2785	1.0995		1.7858	2.2120	2.4167	2.7145
H13	2.4638	3.0757	2.5074	3.4042	4.0753	3.3647	4.0110	4.1717	2.9632	3.9845	1.1008	1.7858		2.2073	3.0825	2.4548
C14	2.7440	2.5866	2.8799	2.8377	3.5416	2.4722	3.4312	2.9042	1.5548	2.1832	1.5462	2.2120	2.2073		1.1036	1.1042
H15	3.1262	3.5160	3.9187	3.7661	4.3494	2.7826	3.8513	2.7833	2.1840	2.4195	2.1768	2.4167	3.0825	1.1036		1.7809
H16	3.7216	2.7695	3.1020	2.5754	3.7973	3.4586	4.3158	3.9323	2.2140	2.6334	2.1972	2.7145	2.4548	1.1042	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.588	S1	C6	H8	108.574
S1	C6	C9	107.119	S1	C11	H12	108.868
S1	C11	H13	108.907	S1	C11	C14	106.202
C2	C9	C6	112.578	C2	C9	H10	108.267
C2	C9	C14	112.941	H3	C2	H4	108.107
H3	C2	H5	107.504	H3	C2	C9	111.665
H4	C2	H5	107.709	H4	C2	C9	110.889
H5	C2	C9	110.802	C6	S1	C11	93.280
C6	C9	H10	108.399	C6	C9	C14	105.416
H7	C6	H8	108.633	H7	C6	C9	112.521
H8	C6	C9	111.296	C9	C14	C11	108.124
C9	C14	H15	109.303	C9	C14	H16	111.624
H10	C9	C14	109.109	C11	C14	H15	109.330
C11	C14	H16	110.897	H12	C11	H13	108.506
H12	C11	C14	112.354	H13	C11	C14	111.902
H15	C14	H16	107.536

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

using model chemistry: BLYP/6-31+G**

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	0.112
2	C	-0.596
3	H	0.160
4	H	0.142
5	H	0.144
6	C	-0.541
7	H	0.169
8	H	0.175
9	C	0.241
10	H	0.132
11	C	-0.440
12	H	0.172
13	H	0.177
14	C	-0.339
15	H	0.150
16	H	0.142

	x	y	z	Total
	1.963	0.821	0.714	2.244
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	201.469
(<r²>)^1/2	14.194

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

using model chemistry: BLYP/6-31+G**

States and conformations

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