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	hartrees
Energy at 0K	-594.795663
Energy at 298.15K	-594.807365
HF Energy	-594.795663
Nuclear repulsion energy	310.314041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3009	22.58
2	A	3116	3007	25.70
3	A	3098	2989	28.06
4	A	3088	2980	40.61
5	A	3075	2968	29.40
6	A	3057	2950	27.69
7	A	3041	2934	10.93
8	A	3037	2931	26.43
9	A	3028	2922	52.66
10	A	3024	2918	7.99
11	A	1510	1457	3.14
12	A	1509	1456	2.09
13	A	1500	1447	3.89
14	A	1493	1440	2.58
15	A	1489	1437	1.61
16	A	1414	1364	1.39
17	A	1375	1327	1.95
18	A	1355	1307	0.82
19	A	1319	1273	0.38
20	A	1295	1250	7.09
21	A	1281	1236	22.82
22	A	1233	1189	4.28
23	A	1192	1150	9.01
24	A	1151	1110	0.33
25	A	1100	1062	0.27
26	A	1064	1027	2.09
27	A	1033	997	2.92
28	A	1028	992	0.98
29	A	966	932	2.02
30	A	947	914	1.51
31	A	900	868	0.70
32	A	856	826	1.47
33	A	843	814	1.78
34	A	686	662	2.33
35	A	630	608	3.42
36	A	514	496	0.64
37	A	451	435	0.13
38	A	397	383	0.60
39	A	274	264	0.99
40	A	246	238	0.17
41	A	231	223	0.16
42	A	93	89	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-2.277	0.127	0.210
H2	-2.218	0.013	1.297
H3	-2.855	1.031	-0.016
H4	-2.826	-0.730	-0.193
S5	0.119	-1.293	-0.069
C6	1.673	-0.370	0.286
H7	2.500	-0.851	-0.241
H8	1.871	-0.413	1.361
C9	-0.882	0.233	-0.400
H10	-0.965	0.328	-1.488
C11	1.424	1.067	-0.184
H12	1.577	1.134	-1.267
H13	2.120	1.763	0.296
C14	-0.035	1.384	0.152
H15	-0.359	2.340	-0.274
H16	-0.165	1.441	1.240

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0945	1.0969	1.0941	2.7995	3.9824	4.8972	4.3383	1.5262	2.1559	3.8387	4.2489	4.6931	2.5717	2.9689	2.6930
H2	1.0945		1.7798	1.7721	3.0061	4.0391	5.0375	4.1118	2.1712	3.0707	4.0705	4.7157	4.7845	2.8214	3.3678	2.5022
H3	1.0969	1.7798		1.7701	3.7753	4.7502	5.6809	5.1301	2.1625	2.4970	4.2824	4.6067	5.0391	2.8479	2.8306	2.9981
H4	1.0941	1.7721	1.7701		3.0007	4.5386	5.3274	4.9568	2.1787	2.5022	4.6136	4.9002	5.5604	3.5183	3.9394	3.7214
S5	2.7995	3.0061	3.7753	3.0007		1.8420	2.4279	2.4264	1.8554	2.4119	2.6992	3.0745	3.6713	2.6907	3.6709	3.0449
C6	3.9824	4.0391	4.7502	4.5386	1.8420		1.0919	1.0935	2.7141	3.2549	1.5328	2.1645	2.1797	2.4519	3.4341	2.7512
H7	4.8972	5.0375	5.6809	5.3274	2.4279	1.0919		1.7757	3.5555	3.8665	2.1999	2.4174	2.6949	3.4017	4.2849	3.8140
H8	4.3383	4.1118	5.1301	4.9568	2.4264	1.0935	1.7757		3.3314	4.0872	2.1855	3.0636	2.4354	2.8844	3.9020	2.7557
C9	1.5262	2.1712	2.1625	2.1787	1.8554	2.7141	3.5555	3.3314		1.0953	2.4617	2.7591	3.4413	1.5324	2.1752	2.1601
H10	2.1559	3.0707	2.4970	2.5022	2.4119	3.2549	3.8665	4.0872	1.0953		2.8197	2.6755	3.8418	2.1611	2.4274	3.0536
C11	3.8387	4.0705	4.2824	4.6136	2.6992	1.5328	2.1999	2.1855	2.4617	2.8197		1.0961	1.0956	1.5295	2.1927	2.1658
H12	4.2489	4.7157	4.6067	4.9002	3.0745	2.1645	2.4174	3.0636	2.7591	2.6755	1.0961		1.7703	2.1619	2.4884	3.0685
H13	4.6931	4.7845	5.0391	5.5604	3.6713	2.1797	2.6949	2.4354	3.4413	3.8418	1.0956	1.7703		2.1928	2.6090	2.4935
C14	2.5717	2.8214	2.8479	3.5183	2.6907	2.4519	3.4017	2.8844	1.5324	2.1611	1.5295	2.1619	2.1928		1.0962	1.0976
H15	2.9689	3.3678	2.8306	3.9394	3.6709	3.4341	4.2849	3.9020	2.1752	2.4274	2.1927	2.4884	2.6090	1.0962		1.7718
H16	2.6930	2.5022	2.9981	3.7214	3.0449	2.7512	3.8140	2.7557	2.1601	3.0536	2.1658	3.0685	2.4935	1.0976	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.391	C1	C9	H10	109.552
C1	C9	C14	114.450	H2	C1	H3	108.621
H2	C1	H4	108.131	H2	C1	C9	110.806
H3	C1	H4	107.776	H3	C1	C9	109.978
H4	C1	C9	111.426	S5	C6	H7	108.996
S5	C6	H8	108.805	S5	C6	C11	105.858
S5	C9	H10	106.808	S5	C9	C14	104.763
C6	S5	C9	94.456	C6	C11	H12	109.728
C6	C11	H13	110.961	C6	C11	C14	106.394
H7	C6	H8	108.695	H7	C6	C11	112.815
H8	C6	C11	111.553	C9	C14	C11	107.021
C9	C14	H15	110.588	C9	C14	H16	109.317
H10	C9	C14	109.530	C11	C14	H15	112.203
C11	C14	H16	109.973	H12	C11	H13	107.752
H12	C11	C14	109.752	H13	C11	C14	112.250
H15	C14	H16	107.725

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

using model chemistry: TPSSh/6-31G(2df,p)

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-2-methyl-)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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