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	hartrees
Energy at 0K	-594.517325
Energy at 298.15K	-594.529221
HF Energy	-594.175924
Nuclear repulsion energy	313.431271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3009	14.73
2	A	3128	3001	14.97
3	A	3124	2998	29.39
4	A	3117	2991	25.84
5	A	3100	2974	29.36
6	A	3082	2957	8.16
7	A	3079	2954	49.53
8	A	3059	2935	35.07
9	A	3050	2926	24.23
10	A	3046	2923	7.97
11	A	1523	1461	5.05
12	A	1518	1457	1.11
13	A	1507	1446	5.93
14	A	1500	1439	2.48
15	A	1492	1432	4.35
16	A	1422	1364	9.17
17	A	1382	1326	4.44
18	A	1351	1296	2.32
19	A	1326	1272	2.53
20	A	1306	1253	5.44
21	A	1260	1209	7.48
22	A	1240	1189	5.74
23	A	1188	1140	1.51
24	A	1146	1100	0.22
25	A	1085	1041	0.58
26	A	1072	1029	0.56
27	A	1047	1005	0.37
28	A	1001	960	1.21
29	A	968	929	0.17
30	A	937	899	0.72
31	A	908	871	2.16
32	A	862	827	0.73
33	A	806	773	1.39
34	A	723	694	4.05
35	A	692	663	2.18
36	A	611	586	0.64
37	A	496	476	0.09
38	A	378	362	0.11
39	A	352	338	0.13
40	A	230	221	0.09
41	A	192	185	0.17
42	A	112	108	2.26

Atom	x (Å)	y (Å)	z (Å)
S1	-1.466	-0.440	-0.261
C2	1.871	-0.312	-0.822
H3	1.196	-0.227	-1.673
H4	2.643	0.451	-0.923
H5	2.354	-1.287	-0.879
C6	-0.023	-1.163	0.630
H7	0.217	-2.124	0.180
H8	-0.295	-1.320	1.671
C9	1.122	-0.155	0.498
H10	1.822	-0.307	1.323
C11	-0.736	1.249	-0.314
H12	-1.489	1.968	-0.005
H13	-0.438	1.475	-1.335
C14	0.461	1.220	0.633
H15	0.116	1.356	1.659
H16	1.159	2.027	0.406

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3865	3.0205	4.2567	3.9607	1.8427	2.4205	2.4245	2.7121	3.6521	1.8407	2.4222	2.4245	2.6962	3.0683	3.6637
C2	3.3865		1.0897	1.0899	1.0895	2.5340	2.6508	3.4534	1.5261	2.1452	3.0809	4.1424	2.9649	2.5400	3.4666	2.7353
H3	3.0205	1.0897		1.7659	1.7589	2.7681	2.8266	3.8209	2.1736	3.0614	2.7854	3.8488	2.3839	2.8200	3.8436	3.0665
H4	4.2567	1.0899	1.7659		1.7625	3.4822	3.7062	4.3012	2.1683	2.5082	3.5255	4.4973	3.2736	2.7884	3.7246	2.5399
H5	3.9607	1.0895	1.7589	1.7625		2.8180	2.5277	3.6768	2.1666	2.4677	4.0368	5.1116	3.9538	3.4859	4.2933	3.7492
C6	1.8427	2.5340	2.7681	3.4822	2.8180		1.0877	1.0879	1.5311	2.1491	2.6854	3.5146	3.3150	2.4310	2.7242	3.4086
H7	2.4205	2.6508	2.8266	3.7062	2.5277	1.0877		1.7690	2.1899	2.6801	3.5390	4.4370	3.9594	3.3827	3.7819	4.2618
H8	2.4245	3.4534	3.8209	4.3012	3.6768	1.0879	1.7690		2.1774	2.3729	3.2761	3.8791	4.1074	2.8459	2.7074	3.8620
C9	2.7121	1.5261	2.1736	2.1683	2.1666	1.5311	2.1899	2.1774		1.0922	2.4663	3.4031	2.9076	1.5314	2.1547	2.1839
H10	3.6521	2.1452	3.0614	2.5082	2.4677	2.1491	2.6801	2.3729	1.0922		3.4121	4.2314	3.9178	2.1582	2.4062	2.5932
C11	1.8407	3.0809	2.7854	3.5255	4.0368	2.6854	3.5390	3.2761	2.4663	3.4121		1.0865	1.0877	1.5269	2.1514	2.1716
H12	2.4222	4.1424	3.8488	4.4973	5.1116	3.5146	4.4370	3.8791	3.4031	4.2314	1.0865		1.7656	2.1845	2.3915	2.6810
H13	2.4245	2.9649	2.3839	3.2736	3.9538	3.3150	3.9594	4.1074	2.9076	3.9178	1.0877	1.7656		2.1793	3.0471	2.4266
C14	2.6962	2.5400	2.8200	2.7884	3.4859	2.4310	3.3827	2.8459	1.5314	2.1582	1.5269	2.1845	2.1793		1.0906	1.0909
H15	3.0683	3.4666	3.8436	3.7246	4.2933	2.7242	3.7819	2.7074	2.1547	2.4062	2.1514	2.3915	3.0471	1.0906		1.7629
H16	3.6637	2.7353	3.0665	2.5399	3.7492	3.4086	4.2618	3.8620	2.1839	2.5932	2.1716	2.6810	2.4266	1.0909	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.631	S1	C6	H8	108.911
S1	C6	C9	106.640	S1	C11	H12	108.939
S1	C11	H13	109.050	S1	C11	C14	106.005
C2	C9	C6	111.966	C2	C9	H10	108.906
C2	C9	C14	112.351	H3	C2	H4	108.230
H3	C2	H5	107.632	H3	C2	C9	111.298
H4	C2	H5	107.934	H4	C2	C9	110.861
H5	C2	C9	110.748	C6	S1	C11	93.616
C6	C9	H10	108.871	C6	C9	C14	105.084
H7	C6	H8	108.810	H7	C6	C9	112.389
H8	C6	C9	111.358	C9	C14	C11	107.502
C9	C14	H15	109.377	C9	C14	H16	111.680
H10	C9	C14	109.560	C11	C14	H15	109.425
C11	C14	H16	111.009	H12	C11	H13	108.601
H12	C11	C14	112.324	H13	C11	C14	111.825
H15	C14	H16	107.828

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.154
2	C	-0.318
3	H	0.109
4	H	0.098
5	H	0.102
6	C	-0.166
7	H	0.107
8	H	0.119
9	C	-0.071
10	H	0.107
11	C	-0.181
12	H	0.121
13	H	0.111
14	C	-0.189
15	H	0.105
16	H	0.101

	x	y	z
x	11.793	0.063	0.377
y	0.063	11.368	-0.235
z	0.377	-0.235	9.659

<r²>	194.230
(<r²>)^1/2	13.937

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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