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	hartrees
Energy at 0K	-592.680217
Energy at 298.15K	-592.692399
HF Energy	-592.680217
Nuclear repulsion energy	311.477523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	2967	26.53
2	A	3285	2952	51.73
3	A	3265	2933	59.42
4	A	3263	2932	54.86
5	A	3254	2923	23.92
6	A	3245	2915	30.14
7	A	3231	2903	6.82
8	A	3215	2889	26.20
9	A	3207	2881	56.78
10	A	3201	2876	14.69
11	A	1658	1490	1.02
12	A	1643	1476	5.05
13	A	1637	1470	2.81
14	A	1636	1470	3.70
15	A	1632	1467	2.53
16	A	1566	1407	1.81
17	A	1525	1371	1.45
18	A	1495	1344	0.89
19	A	1458	1310	0.92
20	A	1445	1298	6.62
21	A	1420	1276	34.34
22	A	1361	1223	4.12
23	A	1322	1188	4.02
24	A	1272	1143	0.91
25	A	1203	1081	0.18
26	A	1180	1060	1.92
27	A	1131	1016	4.23
28	A	1107	994	0.44
29	A	1061	953	2.09
30	A	1036	931	2.57
31	A	962	864	0.61
32	A	939	844	1.65
33	A	914	821	1.73
34	A	755	679	3.80
35	A	693	623	4.71
36	A	570	512	0.39
37	A	499	448	0.07
38	A	442	397	0.62
39	A	307	276	0.84
40	A	272	245	0.10
41	A	257	231	0.23
42	A	95	85	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	-2.273	0.128	0.210
H2	-2.223	0.016	1.287
H3	-2.840	1.027	-0.019
H4	-2.821	-0.719	-0.191
S5	0.120	-1.289	-0.067
C6	1.666	-0.374	0.279
H7	2.488	-0.840	-0.247
H8	1.876	-0.417	1.340
C9	-0.877	0.222	-0.396
H10	-0.968	0.323	-1.471
C11	1.422	1.068	-0.175
H12	1.589	1.147	-1.245
H13	2.107	1.752	0.316
C14	-0.037	1.383	0.144
H15	-0.358	2.325	-0.292
H16	-0.171	1.458	1.220

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0843	1.0868	1.0847	2.7948	3.9722	4.8804	4.3348	1.5244	2.1372	3.8325	4.2512	4.6729	2.5652	2.9578	2.6854
H2	1.0843		1.7625	1.7556	3.0045	4.0368	5.0285	4.1221	2.1643	3.0458	4.0657	4.7139	4.7649	2.8199	3.3618	2.5087
H3	1.0868	1.7625		1.7539	3.7582	4.7283	5.6501	5.1155	2.1538	2.4714	4.2650	4.5968	5.0107	2.8297	2.8142	2.9741
H4	1.0847	1.7556	1.7539		2.9979	4.5248	5.3109	4.9491	2.1689	2.4815	4.6037	4.9029	5.5357	3.5040	3.9165	3.7082
S5	2.7948	3.0045	3.7582	2.9979		1.8300	2.4177	2.4134	1.8405	2.3986	2.6949	3.0793	3.6531	2.6853	3.6522	3.0474
C6	3.9722	4.0368	4.7283	4.5248	1.8300		1.0815	1.0824	2.6987	3.2386	1.5314	2.1551	2.1721	2.4515	3.4218	2.7599
H7	4.8804	5.0285	5.6501	5.3109	2.4177	1.0815		1.7535	3.5325	3.8462	2.1861	2.3981	2.6795	3.3871	4.2561	3.8082
H8	4.3348	4.1221	5.1155	4.9491	2.4134	1.0824	1.7535		3.3171	4.0667	2.1695	3.0355	2.4106	2.8867	3.8953	2.7782
C9	1.5244	2.1643	2.1538	2.1689	1.8405	2.6987	3.5325	3.3171		1.0840	2.4600	2.7677	3.4282	1.5312	2.1680	2.1533
H10	2.1372	3.0458	2.4714	2.4815	2.3986	3.2386	3.8462	4.0667	1.0840		2.8189	2.6957	3.8324	2.1443	2.4015	3.0276
C11	3.8325	4.0657	4.2650	4.6037	2.6949	1.5314	2.1861	2.1695	2.4600	2.8189		1.0860	1.0853	1.5269	2.1822	2.1532
H12	4.2512	4.7139	4.5968	4.9029	3.0793	2.1551	2.3981	3.0355	2.7677	2.6957	1.0860		1.7520	2.1517	2.4664	3.0448
H13	4.6729	4.7649	5.0107	5.5357	3.6531	2.1721	2.6795	2.4106	3.4282	3.8324	1.0853	1.7520		2.1824	2.6022	2.4683
C14	2.5652	2.8199	2.8297	3.5040	2.6853	2.4515	3.3871	2.8867	1.5312	2.1443	1.5269	2.1517	2.1824		1.0861	1.0871
H15	2.9578	3.3618	2.8142	3.9165	3.6522	3.4218	4.2561	3.8953	2.1680	2.4015	2.1822	2.4664	2.6022	1.0861		1.7537
H16	2.6854	2.5087	2.9741	3.7082	3.0474	2.7599	3.8082	2.7782	2.1533	3.0276	2.1532	3.0448	2.4683	1.0871	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.979	C1	C9	H10	108.873
C1	C9	C14	114.182	H2	C1	H3	108.540
H2	C1	H4	108.078	H2	C1	C9	111.003
H3	C1	H4	107.744	H3	C1	C9	110.017
H4	C1	C9	111.348	S5	C6	H7	109.589
S5	C6	H8	109.218	S5	C6	C11	106.251
S5	C9	H10	107.367	S5	C9	C14	105.214
C6	S5	C9	94.654	C6	C11	H12	109.678
C6	C11	H13	111.065	C6	C11	C14	106.564
H7	C6	H8	108.261	H7	C6	C11	112.440
H8	C6	C11	111.035	C9	C14	C11	107.111
C9	C14	H15	110.709	C9	C14	H16	109.482
H10	C9	C14	108.961	C11	C14	H15	112.162
C11	C14	H16	109.769	H12	C11	H13	107.588
H12	C11	C14	109.719	H13	C11	C14	112.224
H15	C14	H16	107.598

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

using model chemistry: HF/6-31G*

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	C	-0.473
2	H	0.175
3	H	0.162
4	H	0.176
5	S	0.096
6	C	-0.472
7	H	0.199
8	H	0.192
9	C	-0.311
10	H	0.194
11	C	-0.323
12	H	0.174
13	H	0.178
14	C	-0.314
15	H	0.175
16	H	0.171

	x	y	z	Total
	0.403	2.207	0.005	2.243
CHELPG	0.396	2.117	-0.033	2.154
AIM	-0.217	0.526	0.282	0.635
ESP	0.394	2.202	-0.015	2.237

	x	y	z
x	10.735	-0.143	0.302
y	-0.143	9.770	-0.042
z	0.302	-0.042	7.910

<r²>	203.811
(<r²>)^1/2	14.276

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

using model chemistry: HF/6-31G*

States and conformations

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