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	hartrees
Energy at 0K	-594.359512
Energy at 298.15K	-594.371183
Nuclear repulsion energy	311.376855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3024	15.24
2	A	3045	3018	17.83
3	A	3043	3015	28.16
4	A	3039	3012	22.84
5	A	3017	2990	28.22
6	A	2995	2968	3.71
7	A	2993	2966	57.90
8	A	2975	2948	33.84
9	A	2969	2942	25.27
10	A	2960	2933	8.89
11	A	1461	1448	6.84
12	A	1454	1441	1.16
13	A	1442	1429	7.49
14	A	1435	1422	3.55
15	A	1425	1412	5.48
16	A	1360	1348	11.78
17	A	1323	1311	4.43
18	A	1292	1280	2.63
19	A	1268	1256	3.14
20	A	1254	1242	7.83
21	A	1212	1201	10.62
22	A	1193	1183	8.14
23	A	1140	1130	1.45
24	A	1099	1089	0.27
25	A	1047	1038	1.59
26	A	1033	1024	1.24
27	A	1011	1002	0.43
28	A	970	961	2.63
29	A	933	925	0.21
30	A	907	899	0.46
31	A	875	867	5.32
32	A	834	826	0.94
33	A	784	777	1.58
34	A	696	690	5.64
35	A	665	659	2.37
36	A	588	583	1.06
37	A	480	475	0.15
38	A	367	364	0.17
39	A	341	338	0.16
40	A	223	220	0.08
41	A	187	185	0.24
42	A	104	103	2.14

Atom	x (Å)	y (Å)	z (Å)
S1	-1.476	-0.448	-0.264
C2	1.892	-0.312	-0.822
H3	1.215	-0.245	-1.688
H4	2.664	0.467	-0.929
H5	2.394	-1.291	-0.869
C6	-0.021	-1.167	0.634
H7	0.224	-2.140	0.184
H8	-0.295	-1.322	1.688
C9	1.128	-0.152	0.499
H10	1.832	-0.300	1.338
C11	-0.746	1.254	-0.316
H12	-1.510	1.978	-0.002
H13	-0.448	1.486	-1.349
C14	0.457	1.229	0.633
H15	0.109	1.366	1.670
H16	1.161	2.047	0.405

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4164	3.0509	4.2913	4.0063	1.8546	2.4390	2.4428	2.7292	3.6779	1.8526	2.4405	2.4437	2.7119	3.0888	3.6911
C2	3.4164		1.1012	1.1014	1.1010	2.5518	2.6716	3.4792	1.5345	2.1602	3.1098	4.1824	2.9978	2.5594	3.4936	2.7578
H3	3.0509	1.1012		1.7840	1.7754	2.7872	2.8416	3.8517	2.1906	3.0879	2.8246	3.9005	2.4244	2.8522	3.8852	3.1047
H4	4.2913	1.1014	1.7840		1.7789	3.5100	3.7399	4.3363	2.1865	2.5328	3.5535	4.5352	3.3019	2.8089	3.7538	2.5568
H5	4.0063	1.1010	1.7754	1.7789		2.8475	2.5577	3.7112	2.1845	2.4834	4.0799	5.1654	4.0021	3.5154	4.3277	3.7798
C6	1.8546	2.5518	2.7872	3.5100	2.8475		1.0994	1.0998	1.5389	2.1632	2.7003	3.5376	3.3395	2.4435	2.7397	3.4322
H7	2.4390	2.6716	2.8416	3.7399	2.5577	1.0994		1.7886	2.2064	2.7023	3.5650	4.4718	3.9930	3.4068	3.8094	4.2963
H8	2.4428	3.4792	3.8517	4.3363	3.7112	1.0998	1.7886		2.1927	2.3860	3.2952	3.9020	4.1391	2.8618	2.7187	3.8884
C9	2.7292	1.5345	2.1906	2.1865	2.1845	1.5389	2.2064	2.1927		1.1046	2.4812	3.4278	2.9298	1.5414	2.1713	2.2016
H10	3.6779	2.1602	3.0879	2.5328	2.4834	2.1632	2.7023	2.3860	1.1046		3.4350	4.2609	3.9506	2.1737	2.4200	2.6134
C11	1.8526	3.1098	2.8246	3.5535	4.0799	2.7003	3.5650	3.2952	2.4812	3.4350		1.0982	1.0999	1.5332	2.1652	2.1878
H12	2.4405	4.1824	3.9005	4.5352	5.1654	3.5376	4.4718	3.9020	3.4278	4.2609	1.0982		1.7848	2.1990	2.4064	2.7027
H13	2.4437	2.9978	2.4244	3.3019	4.0021	3.3395	3.9930	4.1391	2.9298	3.9506	1.0999	1.7848		2.1945	3.0725	2.4459
C14	2.7119	2.5594	2.8522	2.8089	3.5154	2.4435	3.4068	2.8618	1.5414	2.1737	1.5332	2.1990	2.1945		1.1024	1.1026
H15	3.0888	3.4936	3.8852	3.7538	4.3277	2.7397	3.8094	2.7187	2.1713	2.4200	2.1652	2.4064	3.0725	1.1024		1.7806
H16	3.6911	2.7578	3.1047	2.5568	3.7798	3.4322	4.2963	3.8884	2.2016	2.6134	2.1878	2.7027	2.4459	1.1026	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.600	S1	C6	H8	108.852
S1	C6	C9	106.709	S1	C11	H12	108.901
S1	C11	H13	109.046	S1	C11	C14	106.058
C2	C9	C6	112.255	C2	C9	H10	108.783
C2	C9	C14	112.625	H3	C2	H4	108.188
H3	C2	H5	107.449	H3	C2	C9	111.374
H4	C2	H5	107.744	H4	C2	C9	111.033
H5	C2	C9	110.894	C6	S1	C11	93.505
C6	C9	H10	108.719	C6	C9	C14	104.981
H7	C6	H8	108.832	H7	C6	C9	112.432
H8	C6	C9	111.312	C9	C14	C11	107.605
C9	C14	H15	109.300	C9	C14	H16	111.672
H10	C9	C14	109.356	C11	C14	H15	109.386
C11	C14	H16	111.147	H12	C11	H13	108.577
H12	C11	C14	112.315	H13	C11	C14	111.848
H15	C14	H16	107.708

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

using model chemistry: PBEPBE/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	0.055
2	C	-0.295
3	H	0.138
4	H	0.122
5	H	0.125
6	C	-0.352
7	H	0.162
8	H	0.169
9	C	-0.259
10	H	0.141
11	C	-0.379
12	H	0.169
13	H	0.166
14	C	-0.240
15	H	0.145
16	H	0.135

	x	y	z	Total
	1.967	0.815	0.698	2.240
CHELPG
AIM
ESP

	x	y	z
x	11.959	0.178	0.480
y	0.178	11.309	-0.235
z	0.480	-0.235	9.455

<r²>	196.508
(<r²>)^1/2	14.018

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

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

States and conformations

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