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	hartrees
Energy at 0K	-594.355905
Energy at 298.15K	-594.367808
HF Energy	-594.355905
Nuclear repulsion energy	313.580394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3004	13.12
2	A	3154	2997	18.83
3	A	3154	2997	23.35
4	A	3149	2992	20.38
5	A	3128	2973	22.87
6	A	3103	2948	8.88
7	A	3099	2945	50.71
8	A	3082	2929	31.73
9	A	3071	2918	21.27
10	A	3069	2916	7.35
11	A	1539	1462	6.41
12	A	1533	1457	1.58
13	A	1520	1444	6.54
14	A	1513	1437	4.06
15	A	1503	1428	4.64
16	A	1439	1367	12.12
17	A	1390	1321	4.91
18	A	1363	1295	0.91
19	A	1338	1271	3.35
20	A	1317	1251	5.31
21	A	1280	1216	14.06
22	A	1254	1192	4.85
23	A	1203	1143	2.35
24	A	1153	1096	0.16
25	A	1097	1043	1.05
26	A	1087	1033	1.09
27	A	1058	1005	0.46
28	A	1016	966	1.93
29	A	979	930	0.29
30	A	951	904	0.32
31	A	917	871	3.22
32	A	871	828	1.15
33	A	821	780	1.54
34	A	739	703	5.28
35	A	711	676	2.28
36	A	621	590	1.21
37	A	501	476	0.10
38	A	380	361	0.12
39	A	353	335	0.12
40	A	237	226	0.09
41	A	196	186	0.30
42	A	114	108	2.72

Atom	x (Å)	y (Å)	z (Å)
S1	-1.461	-0.445	-0.262
C2	1.877	-0.309	-0.818
H3	1.201	-0.245	-1.677
H4	2.643	0.467	-0.927
H5	2.377	-1.283	-0.865
C6	-0.025	-1.158	0.630
H7	0.223	-2.129	0.190
H8	-0.293	-1.315	1.679
C9	1.121	-0.150	0.498
H10	1.823	-0.300	1.329
C11	-0.745	1.242	-0.315
H12	-1.503	1.967	-0.006
H13	-0.446	1.478	-1.341
C14	0.454	1.223	0.630
H15	0.106	1.360	1.661
H16	1.149	2.040	0.402

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3867	3.0208	4.2567	3.9743	1.8346	2.4238	2.4268	2.7076	3.6522	1.8331	2.4261	2.4273	2.6918	3.0686	3.6647
C2	3.3867		1.0958	1.0959	1.0956	2.5365	2.6573	3.4580	1.5261	2.1478	3.0880	4.1549	2.9773	2.5432	3.4737	2.7447
H3	3.0208	1.0958		1.7750	1.7668	2.7674	2.8267	3.8267	2.1790	3.0709	2.8022	3.8721	2.4067	2.8345	3.8623	3.0892
H4	4.2567	1.0959	1.7750		1.7707	3.4907	3.7204	4.3119	2.1750	2.5207	3.5299	4.5046	3.2769	2.7911	3.7328	2.5441
H5	3.9743	1.0956	1.7668	1.7707		2.8320	2.5432	3.6889	2.1727	2.4674	4.0529	5.1335	3.9772	3.4946	4.3039	3.7618
C6	1.8346	2.5365	2.7674	3.4907	2.8320		1.0942	1.0947	1.5319	2.1542	2.6777	3.5148	3.3180	2.4288	2.7246	3.4144
H7	2.4238	2.6573	2.8267	3.7204	2.5432	1.0942		1.7747	2.1947	2.6836	3.5429	4.4488	3.9747	3.3883	3.7884	4.2754
H8	2.4268	3.4580	3.8267	4.3119	3.6889	1.0947	1.7747		2.1798	2.3728	3.2734	3.8821	4.1161	2.8458	2.7046	3.8686
C9	2.7076	1.5261	2.1790	2.1750	2.1727	1.5319	2.1947	2.1798		1.0984	2.4658	3.4086	2.9132	1.5318	2.1591	2.1920
H10	3.6522	2.1478	3.0709	2.5207	2.4674	2.1542	2.6836	2.3728	1.0984		3.4173	4.2408	3.9294	2.1642	2.4112	2.6059
C11	1.8331	3.0880	2.8022	3.5299	4.0529	2.6777	3.5429	3.2734	2.4658	3.4173		1.0932	1.0945	1.5269	2.1550	2.1773
H12	2.4261	4.1549	3.8721	4.5046	5.1335	3.5148	4.4488	3.8821	3.4086	4.2408	1.0932		1.7713	2.1879	2.3951	2.6843
H13	2.4273	2.9773	2.4067	3.2769	3.9772	3.3180	3.9747	4.1161	2.9132	3.9294	1.0945	1.7713		2.1813	3.0545	2.4282
C14	2.6918	2.5432	2.8345	2.7911	3.4946	2.4288	3.3883	2.8458	1.5318	2.1642	1.5269	2.1879	2.1813		1.0968	1.0968
H15	3.0686	3.4737	3.8623	3.7328	4.3039	2.7246	3.7884	2.7046	2.1591	2.4112	2.1550	2.3951	3.0545	1.0968		1.7708
H16	3.6647	2.7447	3.0892	2.5441	3.7618	3.4144	4.2754	3.8686	2.1920	2.6059	2.1773	2.6843	2.4282	1.0968	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.064	S1	C6	H8	109.259
S1	C6	C9	106.733	S1	C11	H12	109.394
S1	C11	H13	109.411	S1	C11	C14	106.117
C2	C9	C6	112.088	C2	C9	H10	108.747
C2	C9	C14	112.541	H3	C2	H4	108.166
H3	C2	H5	107.462	H3	C2	C9	111.361
H4	C2	H5	107.799	H4	C2	C9	111.030
H5	C2	C9	110.867	C6	S1	C11	93.786
C6	C9	H10	108.846	C6	C9	C14	104.884
H7	C6	H8	108.335	H7	C6	C9	112.312
H8	C6	C9	111.085	C9	C14	C11	107.443
C9	C14	H15	109.329	C9	C14	H16	111.933
H10	C9	C14	109.631	C11	C14	H15	109.346
C11	C14	H16	111.108	H12	C11	H13	108.130
H12	C11	C14	112.180	H13	C11	C14	111.567
H15	C14	H16	107.656

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

using model chemistry: PBE1PBE/6-31G*

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	0.088
2	C	-0.521
3	H	0.191
4	H	0.172
5	H	0.175
6	C	-0.480
7	H	0.203
8	H	0.202
9	C	-0.158
10	H	0.175
11	C	-0.490
12	H	0.207
13	H	0.202
14	C	-0.327
15	H	0.182
16	H	0.178

	x	y	z	Total
	1.968	0.835	0.721	2.256
CHELPG
AIM
ESP

	x	y	z
x	10.396	0.054	0.321
y	0.054	10.019	-0.204
z	0.321	-0.204	8.561

<r²>	193.440
(<r²>)^1/2	13.908

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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