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	hartrees
Energy at 0K	-587.975602
Energy at 298.15K	-587.987350
Nuclear repulsion energy	311.584533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3102	0.95
2	A	3510	3099	0.86
3	A	3485	3077	1.81
4	A	3454	3050	3.48
5	A	3451	3047	2.24
6	A	3402	3004	2.39
7	A	3371	2976	1.70
8	A	3346	2954	4.41
9	A	3339	2948	7.16
10	A	3338	2947	2.11
11	A	1700	1501	3.47
12	A	1691	1493	0.95
13	A	1685	1488	1.66
14	A	1676	1480	1.15
15	A	1663	1468	0.96
16	A	1591	1405	2.48
17	A	1503	1327	8.49
18	A	1477	1304	0.87
19	A	1457	1287	1.56
20	A	1422	1256	0.39
21	A	1391	1229	10.02
22	A	1347	1190	1.56
23	A	1308	1155	2.81
24	A	1241	1096	0.62
25	A	1185	1046	1.81
26	A	1175	1037	1.12
27	A	1142	1009	0.53
28	A	1094	966	1.86
29	A	1050	927	0.80
30	A	1033	912	0.45
31	A	982	867	1.01
32	A	923	815	0.83
33	A	893	789	1.69
34	A	832	735	0.27
35	A	819	723	0.44
36	A	685	605	1.84
37	A	542	479	0.91
38	A	387	342	0.29
39	A	360	318	0.02
40	A	246	217	0.04
41	A	196	173	0.03
42	A	116	102	0.84

Atom	x (Å)	y (Å)	z (Å)
S1	-1.453	-0.470	-0.267
C2	1.875	-0.357	-0.834
H3	1.167	-0.304	-1.672
H4	2.651	0.406	-0.983
H5	2.353	-1.345	-0.850
C6	-0.042	-1.124	0.684
H7	0.222	-2.130	0.322
H8	-0.294	-1.214	1.754
C9	1.140	-0.132	0.509
H10	1.859	-0.254	1.336
C11	-0.788	1.231	-0.309
H12	-1.539	1.952	0.050
H13	-0.537	1.516	-1.344
C14	0.481	1.273	0.580
H15	0.196	1.483	1.622
H16	1.173	2.063	0.251

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3780	2.9777	4.2571	3.9486	1.8229	2.4304	2.4461	2.7271	3.6858	1.8269	2.4440	2.4378	2.7376	3.1782	3.6846
C2	3.3780		1.0978	1.0979	1.0979	2.5633	2.6855	3.4842	1.5475	2.1728	3.1449	4.2156	3.0958	2.5690	3.4980	2.7435
H3	2.9777	1.0978		1.7828	1.7791	2.7723	2.8637	3.8341	2.1874	3.0867	2.8350	3.9217	2.5148	2.8333	3.8710	3.0496
H4	4.2571	1.0979	1.7828		1.7807	3.5179	3.7458	4.3350	2.1911	2.5383	3.6007	4.5848	3.3949	2.8119	3.7386	2.5413
H5	3.9486	1.0979	1.7791	1.7807		2.8529	2.5553	3.7154	2.1884	2.4926	4.0984	5.1799	4.0964	3.5218	4.3312	3.7710
C6	1.8229	2.5633	2.7723	3.5179	2.8529		1.1005	1.1030	1.5530	2.1904	2.6631	3.4797	3.3658	2.4560	2.7811	3.4384
H7	2.4304	2.6855	2.8637	3.7458	2.5553	1.1005		1.7762	2.2059	2.6883	3.5656	4.4537	4.0793	3.4221	3.8393	4.2994
H8	2.4461	3.4842	3.8341	4.3350	3.7154	1.1030	1.7762		2.1856	2.3942	3.2378	3.8056	4.1366	2.8576	2.7446	3.8923
C9	2.7271	1.5475	2.1874	2.1911	2.1884	1.5530	2.2059	2.1856		1.1031	2.4989	3.4252	2.9930	1.5536	2.1767	2.2105
H10	3.6858	2.1728	3.0867	2.5383	2.4926	2.1904	2.6883	2.3942	1.1031		3.4525	4.2507	4.0066	2.1913	2.4213	2.6486
C11	1.8269	3.1449	2.8350	3.6007	4.0984	2.6631	3.5656	3.2378	2.4989	3.4525		1.1013	1.1020	1.5501	2.1822	2.2022
H12	2.4440	4.2156	3.9217	4.5848	5.1799	3.4797	4.4537	3.8056	3.4252	4.2507	1.1013		1.7713	2.1964	2.3883	2.7217
H13	2.4378	3.0958	2.5148	3.3949	4.0964	3.3658	4.0793	4.1366	2.9930	4.0066	1.1020	1.7713		2.1897	3.0551	2.4008
C14	2.7376	2.5690	2.8333	2.8119	3.5218	2.4560	3.4221	2.8576	1.5536	2.1913	1.5501	2.1964	2.1897		1.1005	1.1002
H15	3.1782	3.4980	3.8710	3.7386	4.3312	2.7811	3.8393	2.7446	2.1767	2.4213	2.1822	2.3883	3.0551	1.1005		1.7802
H16	3.6846	2.7435	3.0496	2.5413	3.7710	3.4384	4.2994	3.8923	2.2105	2.6486	2.2022	2.7217	2.4008	1.1002	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	110.007	S1	C6	H8	111.037
S1	C6	C9	107.495	S1	C11	H12	110.706
S1	C11	H13	110.206	S1	C11	C14	108.042
C2	C9	C6	111.529	C2	C9	H10	108.959
C2	C9	C14	111.869	H3	C2	H4	108.573
H3	C2	H5	108.241	H3	C2	C9	110.401
H4	C2	H5	108.382	H4	C2	C9	110.690
H5	C2	C9	110.479	C6	S1	C11	93.716
C6	C9	H10	109.955	C6	C9	C14	104.483
H7	C6	H8	107.428	H7	C6	C9	111.321
H8	C6	C9	109.581	C9	C14	C11	107.246
C9	C14	H15	109.003	C9	C14	H16	111.673
H10	C9	C14	109.982	C11	C14	H15	109.658
C11	C14	H16	111.257	H12	C11	H13	107.012
H12	C11	C14	110.728	H13	C11	C14	110.161
H15	C14	H16	107.979

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-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	S	0.119
2	C	-0.230
3	H	0.078
4	H	0.075
5	H	0.076
6	C	-0.223
7	H	0.078
8	H	0.072
9	C	-0.053
10	H	0.074
11	C	-0.224
12	H	0.077
13	H	0.073
14	C	-0.142
15	H	0.075
16	H	0.076

	x	y	z	Total
	0.979	0.445	0.402	1.148
CHELPG
AIM
ESP

	x	y	z
x	5.003	-0.135	0.339
y	-0.135	5.466	-0.354
z	0.339	-0.354	4.247

<r²>	193.351
(<r²>)^1/2	13.905

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

using model chemistry: B1B95/STO-3G

States and conformations

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