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	hartrees
Energy at 0K	-44.255925
Energy at 298.15K	-44.267757
Nuclear repulsion energy	135.803546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3052	38.73
2	A	3181	3046	22.84
3	A	3161	3027	49.33
4	A	3155	3021	47.76
5	A	3139	3006	31.97
6	A	3113	2981	15.52
7	A	3107	2975	77.97
8	A	3084	2953	48.64
9	A	3069	2939	16.44
10	A	3061	2931	34.89
11	A	1524	1459	7.41
12	A	1510	1445	2.22
13	A	1497	1434	11.63
14	A	1488	1425	6.23
15	A	1485	1422	9.11
16	A	1418	1358	17.74
17	A	1375	1317	2.55
18	A	1352	1295	8.15
19	A	1327	1270	2.44
20	A	1302	1247	6.06
21	A	1272	1217	15.96
22	A	1239	1186	2.44
23	A	1190	1139	3.15
24	A	1133	1085	0.05
25	A	1087	1041	0.92
26	A	1064	1019	0.66
27	A	1056	1011	1.93
28	A	1017	974	5.42
29	A	978	937	0.27
30	A	950	909	0.61
31	A	918	879	9.06
32	A	869	832	2.47
33	A	814	780	3.10
34	A	706	676	8.30
35	A	673	644	3.08
36	A	595	570	1.30
37	A	484	464	0.18
38	A	367	351	0.35
39	A	340	325	0.21
40	A	258	247	0.19
41	A	183	176	0.42
42	A	119	114	2.37

Atom	x (Å)	y (Å)	z (Å)
S1	-1.504	-0.434	-0.266
C2	1.857	-0.338	-0.862
H3	1.137	-0.279	-1.694
H4	2.620	0.445	-1.007
H5	2.360	-1.317	-0.926
C6	-0.019	-1.181	0.663
H7	0.206	-2.161	0.221
H8	-0.302	-1.307	1.718
C9	1.145	-0.174	0.501
H10	1.877	-0.336	1.312
C11	-0.705	1.293	-0.314
H12	-1.457	2.030	-0.002
H13	-0.392	1.505	-1.346
C14	0.498	1.228	0.654
H15	0.146	1.361	1.691
H16	1.222	2.030	0.435

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4153	3.0067	4.2815	4.0185	1.9046	2.4793	2.4795	2.7708	3.7326	1.9033	2.4789	2.4824	2.7599	3.1263	3.7408
C2	3.4153		1.1022	1.1027	1.1025	2.5607	2.6876	3.5011	1.5468	2.1744	3.0866	4.1633	2.9483	2.5689	3.5117	2.7740
H3	3.0067	1.1022		1.7875	1.7786	2.7763	2.8423	3.8435	2.1983	3.0968	2.7878	3.8636	2.3759	2.8628	3.8899	3.1424
H4	4.2815	1.1027	1.7875		1.7831	3.5211	3.7587	4.3628	2.1985	2.5578	3.5011	4.4884	3.2114	2.8067	3.7736	2.5591
H5	4.0185	1.1025	1.7786	1.7831		2.8643	2.5822	3.7518	2.1956	2.4913	4.0723	5.1603	3.9646	3.5273	4.3500	3.7885
C6	1.9046	2.5607	2.7763	3.5211	2.8643		1.0987	1.0995	1.5480	2.1746	2.7466	3.5805	3.3749	2.4632	2.7463	3.4496
H7	2.4793	2.6876	2.8423	3.7587	2.5822	1.0987		1.7966	2.2160	2.7041	3.6121	4.5149	4.0320	3.4288	3.8166	4.3177
H8	2.4795	3.5011	3.8435	4.3628	3.7518	1.0995	1.7966		2.2044	2.4193	3.3245	3.9284	4.1601	2.8629	2.7054	3.8862
C9	2.7708	1.5468	2.1983	2.1985	2.1956	1.5480	2.2160	2.2044		1.1040	2.4979	3.4470	2.9317	1.5512	2.1836	2.2059
H10	3.7326	2.1744	3.0968	2.5578	2.4913	2.1746	2.7041	2.4193	1.1040		3.4587	4.2939	3.9501	2.1859	2.4531	2.6067
C11	1.9033	3.0866	2.7878	3.5011	4.0723	2.7466	3.6121	3.3245	2.4979	3.4587		1.0982	1.0992	1.5456	2.1786	2.1947
H12	2.4789	4.1633	3.8636	4.4884	5.1603	3.5805	4.5149	3.9284	3.4470	4.2939	1.0982		1.7931	2.2127	2.4251	2.7139
H13	2.4824	2.9483	2.3759	3.2114	3.9646	3.3749	4.0320	4.1601	2.9317	3.9501	1.0992	1.7931		2.2068	3.0872	2.4601
C14	2.7599	2.5689	2.8628	2.8067	3.5273	2.4632	3.4288	2.8629	1.5512	2.1859	1.5456	2.2127	2.2068		1.1026	1.1025
H15	3.1263	3.5117	3.8899	3.7736	4.3500	2.7463	3.8166	2.7054	2.1836	2.4531	2.1786	2.4251	3.0872	1.1026		1.7836
H16	3.7408	2.7740	3.1424	2.5591	3.7885	3.4496	4.3177	3.8862	2.2059	2.6067	2.1947	2.7139	2.4601	1.1025	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.272	S1	C6	H8	108.247
S1	C6	C9	106.287	S1	C11	H12	108.348
S1	C11	H13	108.550	S1	C11	C14	105.836
C2	C9	C6	111.666	C2	C9	H10	109.083
C2	C9	C14	112.032	H3	C2	H4	108.328
H3	C2	H5	107.550	H3	C2	C9	111.050
H4	C2	H5	107.913	H4	C2	C9	111.038
H5	C2	C9	110.823	C6	S1	C11	92.322
C6	C9	H10	109.020	C6	C9	C14	105.272
H7	C6	H8	109.625	H7	C6	C9	112.597
H8	C6	C9	111.617	C9	C14	C11	107.534
C9	C14	H15	109.578	C9	C14	H16	111.334
H10	C9	C14	109.679	C11	C14	H15	109.574
C11	C14	H16	110.842	H12	C11	H13	109.378
H12	C11	C14	112.534	H13	C11	C14	112.005
H15	C14	H16	107.971

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

using model chemistry: B1B95/CEP-31G

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	0.126
2	C	-0.478
3	H	0.168
4	H	0.147
5	H	0.153
6	C	-0.633
7	H	0.211
8	H	0.200
9	C	0.020
10	H	0.177
11	C	-0.584
12	H	0.211
13	H	0.189
14	C	-0.236
15	H	0.159
16	H	0.171

	x	y	z	Total
	2.256	0.895	0.830	2.565
CHELPG
AIM
ESP

	x	y	z
x	10.418	0.176	0.818
y	0.176	10.242	-0.439
z	0.818	-0.439	8.090

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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