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	hartrees
Energy at 0K	-594.722672
Energy at 298.15K	-594.734321
HF Energy	-594.722672
Nuclear repulsion energy	310.223622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3012	34.34
2	A	3049	3010	18.75
3	A	3034	2994	33.86
4	A	3025	2985	40.99
5	A	3014	2974	33.55
6	A	2990	2951	31.74
7	A	2976	2938	30.29
8	A	2973	2934	19.32
9	A	2968	2929	56.33
10	A	2963	2925	7.66
11	A	1472	1453	2.44
12	A	1470	1451	4.23
13	A	1460	1441	7.17
14	A	1457	1438	4.68
15	A	1453	1434	1.50
16	A	1381	1363	3.13
17	A	1342	1325	2.27
18	A	1323	1306	0.47
19	A	1293	1276	0.15
20	A	1265	1248	4.47
21	A	1254	1237	19.70
22	A	1207	1191	3.90
23	A	1167	1152	7.16
24	A	1123	1109	0.24
25	A	1078	1064	0.36
26	A	1049	1035	1.90
27	A	1014	1001	4.03
28	A	1005	992	0.49
29	A	955	942	1.82
30	A	928	916	1.77
31	A	880	869	0.70
32	A	848	837	1.62
33	A	827	816	1.52
34	A	660	652	1.82
35	A	605	598	3.49
36	A	519	512	0.55
37	A	451	446	0.17
38	A	405	399	0.61
39	A	280	276	0.97
40	A	249	245	0.14
41	A	231	228	0.10
42	A	86	84	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	-2.275	0.127	0.214
H2	-2.211	0.013	1.301
H3	-2.852	1.033	-0.010
H4	-2.828	-0.728	-0.186
S5	0.121	-1.296	-0.071
C6	1.671	-0.369	0.290
H7	2.504	-0.847	-0.230
H8	1.865	-0.405	1.366
C9	-0.883	0.230	-0.399
H10	-0.970	0.327	-1.488
C11	1.423	1.069	-0.182
H12	1.581	1.134	-1.265
H13	2.118	1.766	0.300
C14	-0.037	1.385	0.145
H15	-0.363	2.339	-0.286
H16	-0.170	1.447	1.233

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0946	1.0970	1.0942	2.8012	3.9782	4.8981	4.3303	1.5247	2.1540	3.8370	4.2510	4.6898	2.5686	2.9661	2.6855
H2	1.0946		1.7803	1.7720	3.0052	4.0295	5.0316	4.0975	2.1678	3.0682	4.0643	4.7134	4.7764	2.8186	3.3677	2.4950
H3	1.0970	1.7803		1.7705	3.7768	4.7450	5.6811	5.1197	2.1620	2.4949	4.2790	4.6085	5.0334	2.8416	2.8244	2.9849
H4	1.0942	1.7720	1.7705		3.0047	4.5383	5.3337	4.9532	2.1785	2.5022	4.6154	4.9062	5.5606	3.5166	3.9362	3.7160
S5	2.8012	3.0052	3.7768	3.0047		1.8423	2.4309	2.4297	1.8552	2.4145	2.7017	3.0757	3.6746	2.6939	3.6727	3.0508
C6	3.9782	4.0295	4.7450	4.5383	1.8423		1.0925	1.0943	2.7124	3.2591	1.5329	2.1640	2.1812	2.4520	3.4350	2.7522
H7	4.8981	5.0316	5.6811	5.3337	2.4309	1.0925		1.7761	3.5583	3.8771	2.1999	2.4176	2.6940	3.4026	4.2861	3.8149
H8	4.3303	4.0975	5.1197	4.9532	2.4297	1.0943	1.7761		3.3272	4.0891	2.1824	3.0613	2.4322	2.8827	3.9014	2.7543
C9	1.5247	2.1678	2.1620	2.1785	1.8552	2.7124	3.5583	3.3272		1.0966	2.4638	2.7638	3.4431	1.5320	2.1751	2.1572
H10	2.1540	3.0682	2.4949	2.5022	2.4145	3.2591	3.8771	4.0891	1.0966		2.8257	2.6851	3.8475	2.1580	2.4206	3.0491
C11	3.8370	4.0643	4.2790	4.6154	2.7017	1.5329	2.1999	2.1824	2.4638	2.8257		1.0964	1.0959	1.5292	2.1942	2.1640
H12	4.2510	4.7134	4.6085	4.9062	3.0757	2.1640	2.4176	3.0613	2.7638	2.6851	1.0964		1.7708	2.1605	2.4876	3.0664
H13	4.6898	4.7764	5.0334	5.5606	3.6746	2.1812	2.6940	2.4322	3.4431	3.8475	1.0959	1.7708		2.1935	2.6126	2.4915
C14	2.5686	2.8186	2.8416	3.5166	2.6939	2.4520	3.4026	2.8827	1.5320	2.1580	1.5292	2.1605	2.1935		1.0965	1.0978
H15	2.9661	3.3677	2.8244	3.9362	3.6727	3.4350	4.2861	3.9014	2.1751	2.4206	2.1942	2.4876	2.6126	1.0965		1.7722
H16	2.6855	2.4950	2.9849	3.7160	3.0508	2.7522	3.8149	2.7543	2.1572	3.0491	2.1640	3.0664	2.4915	1.0978	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.720	C1	C9	H10	109.294
C1	C9	C14	114.446	H2	C1	H3	108.616
H2	C1	H4	108.057	H2	C1	C9	110.548
H3	C1	H4	107.740	H3	C1	C9	110.138
H4	C1	C9	111.638	S5	C6	H7	109.364
S5	C6	H8	109.042	S5	C6	C11	105.968
S5	C9	H10	107.049	S5	C9	C14	104.950
C6	S5	C9	94.521	C6	C11	H12	109.644
C6	C11	H13	111.047	C6	C11	C14	106.454
H7	C6	H8	108.476	H7	C6	C11	112.793
H8	C6	C11	111.119	C9	C14	C11	107.226
C9	C14	H15	110.607	C9	C14	H16	109.081
H10	C9	C14	109.061	C11	C14	H15	112.439
C11	C14	H16	109.782	H12	C11	H13	107.669
H12	C11	C14	109.570	H13	C11	C14	112.446
H15	C14	H16	107.675

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.394
2	H	0.136
3	H	0.123
4	H	0.119
5	S	-0.377
6	C	-0.394
7	H	0.133
8	H	0.159
9	C	0.033
10	H	0.123
11	C	0.024
12	H	0.136
13	H	0.108
14	C	-0.178
15	H	0.114
16	H	0.135

	x	y	z	Total
	0.353	2.031	-0.002	2.061
CHELPG
AIM
ESP

	x	y	z
x	13.914	-0.086	0.088
y	-0.086	12.669	-0.028
z	0.088	-0.028	10.354

<r²>	204.829
(<r²>)^1/2	14.312

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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