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	hartrees
Energy at 0K	-594.388281
Energy at 298.15K	-594.399878
HF Energy	-594.388281
Nuclear repulsion energy	310.221656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3011	22.81
2	A	3040	3003	16.83
3	A	3031	2994	23.31
4	A	3018	2981	31.83
5	A	3006	2970	27.42
6	A	2982	2946	27.66
7	A	2970	2934	24.87
8	A	2964	2928	29.87
9	A	2962	2926	24.19
10	A	2954	2918	13.32
11	A	1448	1431	2.16
12	A	1446	1428	5.35
13	A	1435	1417	7.42
14	A	1432	1414	5.62
15	A	1427	1410	2.45
16	A	1357	1340	4.79
17	A	1325	1309	2.18
18	A	1306	1290	0.41
19	A	1275	1259	0.56
20	A	1248	1233	3.06
21	A	1236	1221	17.62
22	A	1192	1178	3.71
23	A	1154	1140	8.25
24	A	1118	1104	0.26
25	A	1072	1059	0.42
26	A	1037	1024	1.72
27	A	1011	999	2.08
28	A	1002	990	2.72
29	A	941	929	2.16
30	A	925	914	1.53
31	A	882	871	0.88
32	A	838	828	1.57
33	A	826	816	1.67
34	A	672	663	1.28
35	A	616	608	2.47
36	A	512	506	0.67
37	A	447	441	0.14
38	A	398	393	0.62
39	A	274	271	0.98
40	A	245	242	0.15
41	A	227	225	0.08
42	A	91	90	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.278	0.126	0.211
H2	-2.216	0.007	1.301
H3	-2.859	1.035	-0.011
H4	-2.834	-0.731	-0.193
S5	0.120	-1.292	-0.070
C6	1.672	-0.371	0.286
H7	2.507	-0.851	-0.240
H8	1.873	-0.410	1.365
C9	-0.883	0.230	-0.397
H10	-0.970	0.331	-1.491
C11	1.425	1.067	-0.181
H12	1.582	1.135	-1.268
H13	2.125	1.765	0.302
C14	-0.035	1.383	0.147
H15	-0.363	2.342	-0.283
H16	-0.169	1.444	1.240

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0986	1.1010	1.0982	2.8006	3.9824	4.9052	4.3425	1.5260	2.1563	3.8408	4.2557	4.6992	2.5721	2.9706	2.6915
H2	1.0986		1.7866	1.7773	3.0042	4.0360	5.0418	4.1109	2.1708	3.0744	4.0710	4.7222	4.7884	2.8249	3.3757	2.5015
H3	1.1010	1.7866		1.7752	3.7807	4.7535	5.6926	5.1358	2.1687	2.5008	4.2873	4.6169	5.0467	2.8494	2.8308	2.9946
H4	1.0982	1.7773	1.7752		3.0097	4.5458	5.3431	4.9691	2.1845	2.5075	4.6227	4.9136	5.5736	3.5238	3.9445	3.7260
S5	2.8006	3.0042	3.7807	3.0097		1.8391	2.4336	2.4317	1.8517	2.4166	2.6976	3.0764	3.6743	2.6884	3.6725	3.0466
C6	3.9824	4.0360	4.7535	4.5458	1.8391		1.0972	1.0987	2.7122	3.2603	1.5319	2.1662	2.1836	2.4522	3.4394	2.7554
H7	4.9052	5.0418	5.6926	5.3431	2.4336	1.0972		1.7815	3.5616	3.8796	2.2023	2.4197	2.6980	3.4065	4.2937	3.8228
H8	4.3425	4.1109	5.1358	4.9691	2.4317	1.0987	1.7815		3.3337	4.0976	2.1842	3.0668	2.4334	2.8882	3.9104	2.7606
C9	1.5260	2.1708	2.1687	2.1845	1.8517	2.7122	3.5616	3.3337		1.1012	2.4643	2.7667	3.4485	1.5315	2.1788	2.1595
H10	2.1563	3.0744	2.5008	2.5075	2.4166	3.2603	3.8796	4.0976	1.1012		2.8270	2.6853	3.8533	2.1594	2.4236	3.0551
C11	3.8408	4.0710	4.2873	4.6227	2.6976	1.5319	2.2023	2.1842	2.4643	2.8270		1.1006	1.1003	1.5297	2.1988	2.1677
H12	4.2557	4.7222	4.6169	4.9136	3.0764	2.1662	2.4197	3.0668	2.7667	2.6853	1.1006		1.7762	2.1634	2.4924	3.0737
H13	4.6992	4.7884	5.0467	5.5736	3.6743	2.1836	2.6980	2.4334	3.4485	3.8533	1.1003	1.7762		2.1992	2.6202	2.4986
C14	2.5721	2.8249	2.8494	3.5238	2.6884	2.4522	3.4065	2.8882	1.5315	2.1594	1.5297	2.1634	2.1992		1.1010	1.1022
H15	2.9706	3.3757	2.8308	3.9445	3.6725	3.4394	4.2937	3.9104	2.1788	2.4236	2.1988	2.4924	2.6202	1.1010		1.7783
H16	2.6915	2.5015	2.9946	3.7260	3.0466	2.7554	3.8228	2.7606	2.1595	3.0551	2.1677	3.0737	2.4986	1.1022	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.661	C1	C9	H10	109.255
C1	C9	C14	114.541	H2	C1	H3	108.632
H2	C1	H4	108.008	H2	C1	C9	110.547
H3	C1	H4	107.647	H3	C1	C9	110.235
H4	C1	C9	111.663	S5	C6	H7	109.331
S5	C6	H8	109.114	S5	C6	C11	105.944
S5	C9	H10	107.093	S5	C9	C14	104.851
C6	S5	C9	94.587	C6	C11	H12	109.662
C6	C11	H13	111.054	C6	C11	C14	106.444
H7	C6	H8	108.437	H7	C6	C11	112.746
H8	C6	C11	111.193	C9	C14	C11	107.225
C9	C14	H15	110.654	C9	C14	H16	109.075
H10	C9	C14	109.119	C11	C14	H15	112.382
C11	C14	H16	109.834	H12	C11	H13	107.618
H12	C11	C14	109.596	H13	C11	C14	112.458
H15	C14	H16	107.642

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: PBEPBE/Def2TZVPP

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	C	-0.260
2	H	0.077
3	H	0.076
4	H	0.090
5	S	-0.179
6	C	-0.121
7	H	0.093
8	H	0.094
9	C	0.044
10	H	0.076
11	C	-0.122
12	H	0.071
13	H	0.067
14	C	-0.133
15	H	0.065
16	H	0.061

	x	y	z	Total
	0.356	1.936	-0.007	1.969
CHELPG
AIM
ESP

	x	y	z
x	13.641	-0.106	0.212
y	-0.106	12.180	-0.044
z	0.212	-0.044	9.711

<r²>	204.764
(<r²>)^1/2	14.310

All results from a given calculation for C5H10S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)