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	hartrees
Energy at 0K	-587.976089
Energy at 298.15K	-587.987657
Nuclear repulsion energy	308.992510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3099	1.40
2	A	3500	3091	0.90
3	A	3488	3080	3.01
4	A	3480	3073	0.32
5	A	3451	3047	2.76
6	A	3371	2977	1.64
7	A	3369	2975	2.81
8	A	3357	2964	6.73
9	A	3340	2949	6.66
10	A	3331	2941	2.42
11	A	1686	1488	0.71
12	A	1684	1487	3.26
13	A	1681	1484	2.40
14	A	1667	1472	0.56
15	A	1659	1465	1.39
16	A	1572	1388	0.49
17	A	1509	1332	2.60
18	A	1484	1310	0.85
19	A	1447	1278	1.90
20	A	1438	1269	4.17
21	A	1406	1242	18.87
22	A	1350	1192	2.28
23	A	1310	1156	2.09
24	A	1266	1117	0.67
25	A	1201	1061	1.11
26	A	1179	1041	1.37
27	A	1140	1006	3.88
28	A	1137	1004	0.14
29	A	1058	934	4.08
30	A	1051	928	1.71
31	A	984	869	0.44
32	A	934	824	1.22
33	A	926	817	0.89
34	A	821	725	0.26
35	A	751	663	0.18
36	A	564	498	1.38
37	A	498	439	0.50
38	A	422	373	0.27
39	A	293	258	0.47
40	A	238	210	0.09
41	A	222	196	0.03
42	A	80	71	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-2.278	0.143	0.228
H2	-2.210	0.036	1.319
H3	-2.843	1.058	0.003
H4	-2.843	-0.712	-0.167
S5	0.111	-1.305	-0.076
C6	1.648	-0.393	0.295
H7	2.504	-0.857	-0.219
H8	1.863	-0.418	1.376
C9	-0.868	0.212	-0.407
H10	-0.993	0.330	-1.499
C11	1.447	1.072	-0.165
H12	1.642	1.156	-1.245
H13	2.132	1.755	0.360
C14	-0.033	1.410	0.122
H15	-0.340	2.350	-0.361
H16	-0.185	1.517	1.207

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0980	1.0991	1.0984	2.8099	3.9626	4.9055	4.3335	1.5479	2.1605	3.8587	4.3084	4.6966	2.5799	2.9955	2.6876
H2	1.0980		1.7820	1.7806	3.0221	4.0145	5.0383	4.0988	2.1933	3.0832	4.0798	4.7608	4.7666	2.8389	3.4161	2.5105
H3	1.0991	1.7820		1.7787	3.7837	4.7281	5.6836	5.1195	2.1872	2.4913	4.2925	4.6561	5.0353	2.8338	2.8393	2.9528
H4	1.0984	1.7806	1.7787		3.0143	4.5256	5.3488	4.9612	2.1935	2.5059	4.6456	4.9765	5.5773	3.5329	3.9593	3.7305
S5	2.8099	3.0221	3.7837	3.0143		1.8248	2.4382	2.4420	1.8355	2.4325	2.7278	3.1253	3.6922	2.7260	3.6938	3.1134
C6	3.9626	4.0145	4.7281	4.5256	1.8248		1.1010	1.1028	2.6809	3.2732	1.5488	2.1843	2.2024	2.4713	3.4508	2.7997
H7	4.9055	5.0383	5.6836	5.3488	2.4382	1.1010		1.7741	3.5422	3.9085	2.2009	2.4188	2.7012	3.4197	4.2893	3.8599
H8	4.3335	4.0988	5.1195	4.9612	2.4420	1.1028	1.7741		3.3218	4.1210	2.1841	3.0656	2.4137	2.9178	3.9417	2.8229
C9	1.5479	2.1933	2.1872	2.1935	1.8355	2.6809	3.5422	3.3218		1.1054	2.4809	2.8096	3.4590	1.5529	2.2027	2.1841
H10	2.1605	3.0832	2.4913	2.5059	2.4325	3.2732	3.9085	4.1210	1.1054		2.8777	2.7733	3.9049	2.1710	2.4086	3.0624
C11	3.8587	4.0798	4.2925	4.6456	2.7278	1.5488	2.2009	2.1841	2.4809	2.8777		1.1006	1.1004	1.5447	2.2057	2.1775
H12	4.3084	4.7608	4.6561	4.9765	3.1253	2.1843	2.4188	3.0656	2.8096	2.7733	1.1006		1.7814	2.1766	2.4772	3.0785
H13	4.6966	4.7666	5.0353	5.5773	3.6922	2.2024	2.7012	2.4137	3.4590	3.9049	1.1004	1.7814		2.2049	2.6430	2.4780
C14	2.5799	2.8389	2.8338	3.5329	2.7260	2.4713	3.4197	2.9178	1.5529	2.1710	1.5447	2.1766	2.2049		1.1003	1.1007
H15	2.9955	3.4161	2.8393	3.9593	3.6938	3.4508	4.2893	3.9417	2.2027	2.4086	2.2057	2.4772	2.6430	1.1003		1.7819
H16	2.6876	2.5105	2.9528	3.7305	3.1134	2.7997	3.8599	2.8229	2.1841	3.0624	2.1775	3.0785	2.4780	1.1007	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	112.021	C1	C9	H10	107.868
C1	C9	C14	112.616	H2	C1	H3	108.403
H2	C1	H4	108.323	H2	C1	C9	110.832
H3	C1	H4	108.077	H3	C1	C9	110.292
H4	C1	C9	110.824	S5	C6	H7	110.432
S5	C6	H8	110.615	S5	C6	C11	107.636
S5	C9	H10	109.073	S5	C9	C14	106.833
C6	S5	C9	94.178	C6	C11	H12	109.916
C6	C11	H13	111.354	C6	C11	C14	106.048
H7	C6	H8	107.218	H7	C6	C11	111.194
H8	C6	C11	109.768	C9	C14	C11	106.437
C9	C14	H15	111.093	C9	C14	H16	109.615
H10	C9	C14	108.335	C11	C14	H15	111.911
C11	C14	H16	109.658	H12	C11	H13	108.072
H12	C11	C14	109.597	H13	C11	C14	111.844
H15	C14	H16	108.112

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

using model chemistry: B1B95/STO-3G

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	-0.229
2	H	0.077
3	H	0.076
4	H	0.078
5	S	0.114
6	C	-0.223
7	H	0.077
8	H	0.073
9	C	-0.131
10	H	0.070
11	C	-0.142
12	H	0.075
13	H	0.077
14	C	-0.143
15	H	0.076
16	H	0.074

	x	y	z	Total
	0.195	1.121	0.007	1.138
CHELPG
AIM
ESP

	x	y	z
x	6.082	-0.169	0.393
y	-0.169	5.028	-0.077
z	0.393	-0.077	3.931

<r²>	203.625
(<r²>)^1/2	14.270

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

using model chemistry: B1B95/STO-3G

States and conformations

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