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	hartrees
Energy at 0K	-44.357759
Energy at 298.15K	-44.369544
Nuclear repulsion energy	134.885384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3034	31.30
2	A	3107	3028	23.58
3	A	3078	2999	51.23
4	A	3067	2989	56.47
5	A	3052	2974	41.12
6	A	3040	2963	8.54
7	A	3036	2959	65.73
8	A	3001	2924	58.78
9	A	2985	2909	39.17
10	A	2981	2905	13.85
11	A	1530	1491	6.87
12	A	1522	1483	2.64
13	A	1512	1473	6.78
14	A	1502	1463	1.92
15	A	1498	1460	7.09
16	A	1429	1392	13.24
17	A	1377	1342	4.28
18	A	1349	1315	6.33
19	A	1319	1285	3.93
20	A	1299	1265	9.60
21	A	1254	1222	15.26
22	A	1234	1203	5.76
23	A	1180	1150	1.69
24	A	1143	1114	0.05
25	A	1082	1054	0.73
26	A	1062	1035	1.21
27	A	1046	1020	0.63
28	A	996	970	2.46
29	A	963	939	0.25
30	A	929	905	1.53
31	A	899	877	3.97
32	A	854	832	1.05
33	A	784	764	2.51
34	A	696	679	6.12
35	A	645	629	3.92
36	A	579	565	1.10
37	A	476	464	0.30
38	A	371	362	0.21
39	A	348	340	0.28
40	A	220	214	0.15
41	A	188	184	0.35
42	A	108	105	3.01

Atom	x (Å)	y (Å)	z (Å)
S1	1.539	0.981	-0.522
C2	-1.770	-0.164	-0.721
H3	-1.182	-0.097	-1.646
H4	-2.273	-1.141	-0.702
H5	-2.545	0.613	-0.763
C6	-0.064	1.351	0.477
H7	-0.603	2.153	-0.036
H8	0.234	1.689	1.475
C9	-0.873	0.023	0.533
H10	-1.519	0.043	1.425
C11	1.294	-0.918	-0.362
H12	2.247	-1.359	-0.057
H13	1.011	-1.309	-1.345
C14	0.179	-1.118	0.696
H15	0.618	-1.067	1.702
H16	-0.290	-2.107	0.586

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.5072	3.1359	4.3668	4.1081	1.9248	2.4899	2.4884	2.8018	3.7452	1.9223	2.4893	2.4902	2.7824	3.1610	3.7564
C2	3.5072		1.0978	1.0988	1.0986	2.5768	2.6829	3.5031	1.5532	2.1709	3.1755	4.2431	3.0714	2.5907	3.5194	2.7700
H3	3.1359	1.0978		1.7806	1.7724	2.8027	2.8266	3.8649	2.2044	3.0931	2.9078	3.9849	2.5241	2.8944	3.9232	3.1334
H4	4.3668	1.0988	1.7806		1.7756	3.5323	3.7521	4.3624	2.2000	2.5485	3.5901	4.5712	3.3510	2.8219	3.7604	2.5545
H5	4.1081	1.0986	1.7724	1.7756		2.8704	2.5828	3.7270	2.1965	2.4832	4.1527	5.2302	4.0841	3.5413	4.3477	3.7820
C6	1.9248	2.5768	2.8027	3.5323	2.8704		1.0945	1.0950	1.5557	2.1740	2.7744	3.6015	3.3984	2.4900	2.7947	3.4667
H7	2.4899	2.6829	2.8266	3.7521	2.5828	1.0945		1.7887	2.2209	2.7248	3.6249	4.5235	4.0378	3.4415	3.8574	4.3164
H8	2.4884	3.5031	3.8649	4.3624	3.7270	1.0950	1.7887		2.2108	2.4051	3.3613	3.9614	4.1884	2.9135	2.7919	3.9337
C9	2.8018	1.5532	2.2044	2.2000	2.1965	1.5557	2.2209	2.2108		1.1019	2.5266	3.4633	2.9751	1.5599	2.1855	2.2090
H10	3.7452	2.1709	3.0931	2.5485	2.4832	2.1740	2.7248	2.4051	1.1019		3.4691	4.2838	3.9882	2.1823	2.4239	2.6153
C11	1.9223	3.1755	2.9078	3.5901	4.1527	2.7744	3.6249	3.3613	2.5266	3.4691		1.0936	1.0944	1.5504	2.1775	2.1954
H12	2.4893	4.2431	3.9849	4.5712	5.2302	3.6015	4.5235	3.9614	3.4633	4.2838	1.0936		1.7856	2.2147	2.4157	2.7218
H13	2.4902	3.0714	2.5241	3.3510	4.0841	3.3984	4.0378	4.1884	2.9751	3.9882	1.0944	1.7856		2.2123	3.0818	2.4612
C14	2.7824	2.5907	2.8944	2.8219	3.5413	2.4900	3.4415	2.9135	1.5599	2.1823	1.5504	2.2147	2.2123		1.0992	1.0998
H15	3.1610	3.5194	3.9232	3.7604	4.3477	2.7947	3.8574	2.7919	2.1855	2.4239	2.1775	2.4157	3.0818	1.0992		1.7750
H16	3.7564	2.7700	3.1334	2.5545	3.7820	3.4667	4.3164	3.9337	2.2090	2.6153	2.1954	2.7218	2.4612	1.0998	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	107.928	S1	C6	H8	107.803
S1	C6	C9	106.745	S1	C11	H12	108.090
S1	C11	H13	108.115	S1	C11	C14	105.998
C2	C9	C6	111.964	C2	C9	H10	108.507
C2	C9	C14	112.650	H3	C2	H4	108.314
H3	C2	H5	107.595	H3	C2	C9	111.357
H4	C2	H5	107.806	H4	C2	C9	110.946
H5	C2	C9	110.680	C6	S1	C11	92.306
C6	C9	H10	108.574	C6	C9	C14	106.109
H7	C6	H8	109.565	H7	C6	C9	112.710
H8	C6	C9	111.860	C9	C14	C11	108.649
C9	C14	H15	109.322	C9	C14	H16	111.131
H10	C9	C14	108.924	C11	C14	H15	109.348
C11	C14	H16	110.722	H12	C11	H13	109.380
H12	C11	C14	112.633	H13	C11	C14	112.390
H15	C14	H16	107.643

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

using model chemistry: B3LYP/CEP-121G

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	0.224
2	C	-0.518
3	H	0.165
4	H	0.145
5	H	0.148
6	C	-0.598
7	H	0.182
8	H	0.183
9	C	0.073
10	H	0.142
11	C	-0.572
12	H	0.180
13	H	0.183
14	C	-0.232
15	H	0.150
16	H	0.145

	x	y	z	Total
	-1.745	-1.386	1.047	2.462
CHELPG
AIM
ESP

	x	y	z
x	11.584	0.082	-0.757
y	0.082	11.534	-0.062
z	-0.757	-0.062	9.566

<r²>	149.095
(<r²>)^1/2	12.210

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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