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	hartrees
Energy at 0K	-590.170063
Energy at 298.15K	-590.181909
HF Energy	-589.655407
Nuclear repulsion energy	304.863467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3061	9.81
2	A	3171	3026	27.44
3	A	3153	3010	25.72
4	A	3149	3006	16.85
5	A	3144	3001	6.77
6	A	3137	2994	10.41
7	A	3127	2985	2.84
8	A	3095	2955	15.72
9	A	3084	2944	19.04
10	A	3078	2938	14.90
11	A	1598	1525	8.01
12	A	1590	1518	4.77
13	A	1582	1510	0.34
14	A	1575	1503	7.67
15	A	1568	1496	2.85
16	A	1495	1427	5.67
17	A	1426	1361	1.46
18	A	1417	1353	0.80
19	A	1386	1323	0.74
20	A	1347	1286	13.92
21	A	1339	1279	17.87
22	A	1282	1223	4.46
23	A	1240	1184	7.59
24	A	1180	1127	0.43
25	A	1131	1079	0.57
26	A	1120	1069	1.21
27	A	1066	1017	5.59
28	A	1028	981	1.80
29	A	1016	970	2.25
30	A	976	932	4.58
31	A	898	857	0.93
32	A	882	842	2.27
33	A	852	813	2.25
34	A	646	617	2.58
35	A	605	578	2.51
36	A	535	510	0.86
37	A	455	434	0.06
38	A	411	392	0.61
39	A	293	280	1.19
40	A	266	254	0.13
41	A	250	239	0.22
42	A	85	81	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	-2.294	0.144	0.231
H2	-2.190	0.022	1.313
H3	-2.871	1.055	0.025
H4	-2.849	-0.713	-0.164
S5	0.119	-1.350	-0.077
C6	1.712	-0.342	0.310
H7	2.548	-0.817	-0.205
H8	1.869	-0.360	1.389
C9	-0.905	0.250	-0.418
H10	-0.989	0.342	-1.504
C11	1.435	1.094	-0.192
H12	1.580	1.140	-1.278
H13	2.116	1.807	0.286
C14	-0.045	1.405	0.141
H15	-0.367	2.360	-0.293
H16	-0.171	1.449	1.230

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0945	1.0972	1.0949	2.8545	4.0367	4.9563	4.3505	1.5371	2.1798	3.8718	4.2749	4.7139	2.5805	2.9828	2.6855
H2	1.0945		1.7858	1.7772	3.0240	4.0457	5.0459	4.0774	2.1680	3.0792	4.0692	4.7090	4.7734	2.8091	3.3717	2.4742
H3	1.0972	1.7858		1.7781	3.8377	4.7997	5.7380	5.1308	2.1703	2.5274	4.3118	4.6382	5.0501	2.8500	2.8413	2.9829
H4	1.0949	1.7772	1.7781		3.0366	4.6011	5.3989	4.9797	2.1847	2.5236	4.6502	4.9284	5.5867	3.5279	3.9523	3.7142
S5	2.8545	3.0240	3.8377	3.0366		1.9247	2.4908	2.4882	1.9289	2.4746	2.7782	3.1262	3.7535	2.7683	3.7472	3.1026
C6	4.0367	4.0457	4.7997	4.6011	1.9247		1.0906	1.0909	2.7798	3.3246	1.5463	2.1756	2.1873	2.4838	3.4622	2.7571
H7	4.9563	5.0459	5.7380	5.3989	2.4908	1.0906		1.7920	3.6203	3.9425	2.2115	2.4327	2.7048	3.4325	4.3127	3.8194
H8	4.3505	4.0774	5.1308	4.9797	2.4882	1.0909	1.7920		3.3657	4.1265	2.1917	3.0734	2.4449	2.8875	3.9022	2.7311
C9	1.5371	2.1680	2.1703	2.1847	1.9289	2.7798	3.6203	3.3657		1.0933	2.4979	2.7757	3.4709	1.5448	2.1810	2.1662
H10	2.1798	3.0792	2.5274	2.5236	2.4746	3.3246	3.9425	4.1265	1.0933		2.8570	2.6992	3.8720	2.1738	2.4339	3.0609
C11	3.8718	4.0692	4.3118	4.6502	2.7782	1.5463	2.2115	2.1917	2.4979	2.8570		1.0961	1.0961	1.5487	2.2047	2.1744
H12	4.2749	4.7090	4.6382	4.9284	3.1262	2.1756	2.4327	3.0734	2.7757	2.6992	1.0961		1.7831	2.1729	2.4997	3.0739
H13	4.7139	4.7734	5.0501	5.5867	3.7535	2.1873	2.7048	2.4449	3.4709	3.8720	1.0961	1.7831		2.2028	2.6089	2.4996
C14	2.5805	2.8091	2.8500	3.5279	2.7683	2.4838	3.4325	2.8875	1.5448	2.1738	1.5487	2.1729	2.2028		1.0967	1.0976
H15	2.9828	3.3717	2.8413	3.9523	3.7472	3.4622	4.3127	3.9022	2.1810	2.4339	2.2047	2.4997	2.6089	1.0967		1.7852
H16	2.6855	2.4742	2.9829	3.7142	3.1026	2.7571	3.8194	2.7311	2.1662	3.0609	2.1744	3.0739	2.4996	1.0976	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	110.376	C1	C9	H10	110.806
C1	C9	C14	113.715	H2	C1	H3	109.135
H2	C1	H4	108.532	H2	C1	C9	109.802
H3	C1	H4	108.413	H3	C1	C9	109.823
H4	C1	C9	111.092	S5	C6	H7	108.189
S5	C6	H8	107.988	S5	C6	C11	105.822
S5	C9	H10	106.636	S5	C9	C14	105.138
C6	S5	C9	92.335	C6	C11	H12	109.668
C6	C11	H13	110.594	C6	C11	C14	106.746
H7	C6	H8	110.462	H7	C6	C11	112.867
H8	C6	C11	111.246	C9	C14	C11	107.698
C9	C14	H15	110.160	C9	C14	H16	108.954
H10	C9	C14	109.795	C11	C14	H15	111.770
C11	C14	H16	109.324	H12	C11	H13	108.861
H12	C11	C14	109.290	H13	C11	C14	111.650
H15	C14	H16	108.889

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.514	-0.515
2	H	0.197	0.130
3	H	0.186	0.117
4	H	0.196	0.179
5	S	0.213	-0.342
6	C	-0.573	-0.002
7	H	0.222	0.094
8	H	0.217	0.086
9	C	-0.437	0.245
10	H	0.221	0.041
11	C	-0.378	-0.325
12	H	0.202	0.119
13	H	0.202	0.114
14	C	-0.352	-0.088
15	H	0.200	0.060
16	H	0.198	0.086

	x	y	z	Total
	0.346	2.335	0.053	2.361
CHELPG
AIM
ESP	0.355	2.321	0.034	2.348

	x	y	z
x	10.661	-0.123	0.438
y	-0.123	9.710	-0.043
z	0.438	-0.043	7.360

<r²>	211.029
(<r²>)^1/2	14.527

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

using model chemistry: MP2/3-21G

States and conformations

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