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	hartrees
Energy at 0K	-594.342569
Energy at 298.15K
HF Energy	-594.074142
Nuclear repulsion energy	312.601214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3005	15.18
2	A	3160	2998	29.74
3	A	3159	2997	16.64
4	A	3150	2989	25.97
5	A	3130	2969	27.64
6	A	3112	2952	10.97
7	A	3107	2948	45.34
8	A	3086	2928	32.93
9	A	3079	2921	23.68
10	A	3072	2915	8.84
11	A	1560	1480	5.28
12	A	1556	1476	1.35
13	A	1544	1465	4.90
14	A	1537	1458	3.12
15	A	1530	1451	3.49
16	A	1460	1385	8.35
17	A	1409	1337	6.19
18	A	1380	1309	0.83
19	A	1354	1285	4.66
20	A	1332	1264	7.40
21	A	1293	1227	14.17
22	A	1265	1200	4.08
23	A	1211	1149	2.00
24	A	1166	1106	0.11
25	A	1106	1049	1.11
26	A	1097	1040	0.91
27	A	1066	1011	0.33
28	A	1016	964	1.28
29	A	986	936	0.17
30	A	952	903	0.56
31	A	925	878	2.52
32	A	877	832	0.89
33	A	816	774	1.27
34	A	735	697	4.77
35	A	702	666	2.65
36	A	620	588	0.82
37	A	501	476	0.08
38	A	385	365	0.10
39	A	358	339	0.13
40	A	235	223	0.09
41	A	197	187	0.27
42	A	114	109	2.60

Atom	x (Å)	y (Å)	z (Å)
S1	-1.470	-0.443	-0.261
C2	1.887	-0.310	-0.818
H3	1.217	-0.226	-1.679
H4	2.663	0.456	-0.912
H5	2.372	-1.290	-0.870
C6	-0.027	-1.165	0.625
H7	0.223	-2.129	0.176
H8	-0.289	-1.330	1.673
C9	1.124	-0.153	0.500
H10	1.822	-0.306	1.331
C11	-0.746	1.246	-0.316
H12	-1.497	1.974	-0.003
H13	-0.445	1.482	-1.339
C14	0.459	1.225	0.632
H15	0.116	1.367	1.662
H16	1.157	2.036	0.398

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4057	3.0467	4.2797	3.9816	1.8412	2.4289	2.4334	2.7191	3.6601	1.8394	2.4308	2.4336	2.7026	3.0807	3.6722
C2	3.4057		1.0939	1.0944	1.0941	2.5444	2.6571	3.4613	1.5309	2.1502	3.0992	4.1631	2.9871	2.5489	3.4784	2.7419
H3	3.0467	1.0939		1.7728	1.7662	2.7817	2.8366	3.8373	2.1823	3.0715	2.8074	3.8753	2.4081	2.8322	3.8620	3.0721
H4	4.2797	1.0944	1.7728		1.7696	3.4960	3.7164	4.3113	2.1754	2.5136	3.5494	4.5206	3.3008	2.7983	3.7341	2.5461
H5	3.9816	1.0941	1.7662	1.7696		2.8292	2.5326	3.6810	2.1738	2.4722	4.0569	5.1353	3.9801	3.4979	4.3076	3.7608
C6	1.8412	2.5444	2.7817	3.4960	2.8292		1.0924	1.0929	1.5373	2.1576	2.6862	3.5223	3.3228	2.4386	2.7393	3.4203
H7	2.4289	2.6571	2.8366	3.7164	2.5326	1.0924		1.7726	2.1952	2.6858	3.5455	4.4519	3.9724	3.3925	3.7997	4.2739
H8	2.4334	3.4613	3.8373	4.3113	3.6810	1.0929	1.7726		2.1816	2.3718	3.2866	3.8966	4.1241	2.8589	2.7273	3.8795
C9	2.7191	1.5309	2.1823	2.1754	2.1738	1.5373	2.1952	2.1816		1.0965	2.4736	3.4125	2.9185	1.5354	2.1624	2.1918
H10	3.6601	2.1502	3.0715	2.5136	2.4722	2.1576	2.6858	2.3718	1.0965		3.4230	4.2423	3.9332	2.1658	2.4124	2.6076
C11	1.8394	3.0992	2.8074	3.5494	4.0569	2.6862	3.5455	3.2866	2.4736	3.4230		1.0915	1.0925	1.5331	2.1606	2.1801
H12	2.4308	4.1631	3.8753	4.5206	5.1353	3.5223	4.4519	3.8966	3.4125	4.2423	1.0915		1.7701	2.1891	2.3965	2.6850
H13	2.4336	2.9871	2.4081	3.3008	3.9801	3.3228	3.9724	4.1241	2.9185	3.9332	1.0925	1.7701		2.1838	3.0553	2.4270
C14	2.7026	2.5489	2.8322	2.7983	3.4979	2.4386	3.3925	2.8589	1.5354	2.1658	1.5331	2.1891	2.1838		1.0952	1.0952
H15	3.0807	3.4784	3.8620	3.7341	4.3076	2.7393	3.7997	2.7273	2.1624	2.4124	2.1606	2.3965	3.0553	1.0952		1.7691
H16	3.6722	2.7419	3.0721	2.5461	3.7608	3.4203	4.2739	3.8795	2.1918	2.6076	2.1801	2.6850	2.4270	1.0952	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.096	S1	C6	H8	109.405
S1	C6	C9	106.846	S1	C11	H12	109.401
S1	C11	H13	109.561	S1	C11	C14	106.167
C2	C9	C6	112.048	C2	C9	H10	108.714
C2	C9	C14	112.453	H3	C2	H4	108.213
H3	C2	H5	107.656	H3	C2	C9	111.399
H4	C2	H5	107.913	H4	C2	C9	110.815
H5	C2	C9	110.706	C6	S1	C11	93.744
C6	C9	H10	108.855	C6	C9	C14	105.053
H7	C6	H8	108.418	H7	C6	C9	112.076
H8	C6	C9	110.956	C9	C14	C11	107.435
C9	C14	H15	109.439	C9	C14	H16	111.764
H10	C9	C14	109.622	C11	C14	H15	109.453
C11	C14	H16	110.992	H12	C11	H13	108.286
H12	C11	C14	111.937	H13	C11	C14	111.452
H15	C14	H16	107.741

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C5H10S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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