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	hartrees
Energy at 0K	-592.771399
Energy at 298.15K	-592.783651
Nuclear repulsion energy	314.109999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	2952	22.98
2	A	3243	2947	17.14
3	A	3224	2929	57.26
4	A	3212	2918	90.85
5	A	3208	2915	8.65
6	A	3200	2907	45.58
7	A	3194	2902	11.29
8	A	3170	2881	43.71
9	A	3157	2868	35.44
10	A	3152	2864	8.98
11	A	1634	1485	2.17
12	A	1629	1481	3.74
13	A	1615	1467	4.05
14	A	1612	1464	6.58
15	A	1606	1459	1.97
16	A	1541	1400	7.16
17	A	1491	1355	4.95
18	A	1471	1336	1.02
19	A	1445	1312	4.43
20	A	1414	1285	5.34
21	A	1377	1251	13.22
22	A	1338	1216	2.16
23	A	1290	1172	2.42
24	A	1241	1128	0.10
25	A	1165	1059	0.84
26	A	1154	1049	0.24
27	A	1116	1014	0.48
28	A	1061	964	0.79
29	A	1033	938	0.10
30	A	995	904	0.80
31	A	971	882	2.03
32	A	916	833	0.96
33	A	847	770	1.78
34	A	779	708	4.75
35	A	747	679	3.91
36	A	657	597	0.48
37	A	533	484	0.08
38	A	400	364	0.08
39	A	376	342	0.19
40	A	243	221	0.05
41	A	205	186	0.26
42	A	117	107	2.83

Atom	x (Å)	y (Å)	z (Å)
S1	-1.460	-0.454	-0.258
C2	1.915	-0.292	-0.795
H3	1.281	-0.217	-1.671
H4	2.680	0.473	-0.867
H5	2.407	-1.257	-0.830
C6	-0.019	-1.165	0.606
H7	0.235	-2.112	0.152
H8	-0.282	-1.344	1.640
C9	1.116	-0.140	0.499
H10	1.795	-0.281	1.334
C11	-0.773	1.233	-0.316
H12	-1.527	1.939	-0.001
H13	-0.492	1.471	-1.332
C14	0.437	1.227	0.619
H15	0.098	1.369	1.640
H16	1.116	2.040	0.385

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4214	3.0930	4.2861	3.9915	1.8251	2.4067	2.4044	2.7035	3.6278	1.8227	2.4073	2.4070	2.6821	3.0580	3.6425
C2	3.4214		1.0834	1.0844	1.0840	2.5432	2.6514	3.4439	1.5285	2.1332	3.1275	4.1780	3.0308	2.5485	3.4625	2.7331
H3	3.0930	1.0834		1.7548	1.7487	2.7885	2.8295	3.8302	2.1774	3.0495	2.8565	3.9147	2.4711	2.8362	3.8568	3.0576
H4	4.2861	1.0844	1.7548		1.7517	3.4843	3.7009	4.2844	2.1651	2.4896	3.5784	4.5387	3.3571	2.7948	3.7085	2.5436
H5	3.9915	1.0840	1.7487	1.7517		2.8212	2.5324	3.6521	2.1636	2.4520	4.0721	5.1365	4.0122	3.4866	4.2810	3.7434
C6	1.8251	2.5432	2.7885	3.4843	2.8212		1.0804	1.0808	1.5334	2.1454	2.6782	3.5041	3.3057	2.4358	2.7392	3.4072
H7	2.4067	2.6514	2.8295	3.7009	2.5324	1.0804		1.7524	2.1874	2.6803	3.5251	4.4201	3.9451	3.3779	3.7879	4.2504
H8	2.4044	3.4439	3.8302	4.2844	3.6521	1.0808	1.7524		2.1689	2.3528	3.2718	3.8749	4.0977	2.8580	2.7389	3.8696
C9	2.7035	1.5285	2.1774	2.1651	2.1636	1.5334	2.1874	2.1689		1.0855	2.4734	3.3996	2.9205	1.5317	2.1481	2.1826
H10	3.6278	2.1332	3.0495	2.4896	2.4520	2.1454	2.6803	2.3528	1.0855		3.4070	4.2122	3.9244	2.1519	2.3859	2.5972
C11	1.8227	3.1275	2.8565	3.5784	4.0721	2.6782	3.5251	3.2718	2.4734	3.4070		1.0797	1.0804	1.5285	2.1448	2.1700
H12	2.4073	4.1780	3.9147	4.5387	5.1365	3.5041	4.4201	3.8749	3.3996	4.2122	1.0797		1.7501	2.1785	2.3783	2.6730
H13	2.4070	3.0308	2.4711	3.3571	4.0122	3.3057	3.9451	4.0977	2.9205	3.9244	1.0804	1.7501		2.1737	3.0308	2.4198
C14	2.6821	2.5485	2.8362	2.7948	3.4866	2.4358	3.3779	2.8580	1.5317	2.1519	1.5285	2.1785	2.1737		1.0846	1.0844
H15	3.0580	3.4625	3.8568	3.7085	4.2810	2.7392	3.7879	2.7389	2.1481	2.3859	2.1448	2.3783	3.0308	1.0846		1.7491
H16	3.6425	2.7331	3.0576	2.5436	3.7434	3.4072	4.2504	3.8696	2.1826	2.5972	2.1700	2.6730	2.4198	1.0844	1.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.155	S1	C6	H8	108.970
S1	C6	C9	106.894	S1	C11	H12	109.395
S1	C11	H13	109.335	S1	C11	C14	105.989
C2	C9	C6	112.314	C2	C9	H10	108.185
C2	C9	C14	112.774	H3	C2	H4	108.091
H3	C2	H5	107.569	H3	C2	C9	111.821
H4	C2	H5	107.771	H4	C2	C9	110.765
H5	C2	C9	110.665	C6	S1	C11	94.478
C6	C9	H10	108.796	C6	C9	C14	105.252
H7	C6	H8	108.354	H7	C6	C9	112.463
H8	C6	C9	110.941	C9	C14	C11	107.852
C9	C14	H15	109.187	C9	C14	H16	111.955
H10	C9	C14	109.430	C11	C14	H15	109.145
C11	C14	H16	111.160	H12	C11	H13	108.229
H12	C11	C14	112.138	H13	C11	C14	111.703
H15	C14	H16	107.502

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

using model chemistry: HF/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	S	-0.443
2	C	-0.483
3	H	0.143
4	H	0.123
5	H	0.124
6	C	-0.265
7	H	0.128
8	H	0.140
9	C	0.309
10	H	0.075
11	C	-0.230
12	H	0.131
13	H	0.148
14	C	-0.147
15	H	0.129
16	H	0.116

	x	y	z	Total
	1.971	0.852	0.734	2.270
CHELPG
AIM
ESP

	x	y	z
x	11.696	0.057	0.218
y	0.057	11.142	-0.127
z	0.218	-0.127	9.875

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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