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	hartrees
Energy at 0K	-594.302762
Energy at 298.15K	-594.314383
Nuclear repulsion energy	308.693574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3030	22.56
2	A	3060	3025	13.86
3	A	3047	3013	24.16
4	A	3033	2999	34.66
5	A	3022	2987	27.39
6	A	2998	2963	29.40
7	A	2981	2947	28.89
8	A	2979	2945	14.97
9	A	2972	2938	46.45
10	A	2966	2932	13.62
11	A	1457	1440	2.47
12	A	1454	1437	6.71
13	A	1442	1426	8.90
14	A	1438	1422	5.92
15	A	1433	1417	3.97
16	A	1364	1348	6.22
17	A	1330	1315	2.02
18	A	1309	1295	0.47
19	A	1273	1258	0.13
20	A	1255	1240	5.81
21	A	1240	1226	22.64
22	A	1196	1182	4.73
23	A	1160	1147	7.90
24	A	1122	1109	0.29
25	A	1078	1065	0.48
26	A	1041	1029	1.88
27	A	1014	1002	1.59
28	A	1005	994	3.87
29	A	945	934	2.67
30	A	927	916	1.94
31	A	883	873	1.00
32	A	844	834	2.30
33	A	829	819	1.96
34	A	668	660	1.69
35	A	612	605	3.58
36	A	513	507	0.64
37	A	446	441	0.15
38	A	402	398	0.76
39	A	277	274	1.05
40	A	253	250	0.15
41	A	235	233	0.17
42	A	92	91	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-2.284	0.128	0.214
H2	-2.224	0.008	1.309
H3	-2.865	1.041	-0.009
H4	-2.844	-0.730	-0.192
S5	0.122	-1.304	-0.072
C6	1.679	-0.366	0.291
H7	2.521	-0.845	-0.232
H8	1.876	-0.401	1.375
C9	-0.888	0.232	-0.399
H10	-0.977	0.330	-1.496
C11	1.427	1.073	-0.183
H12	1.586	1.140	-1.275
H13	2.127	1.778	0.300
C14	-0.037	1.389	0.146
H15	-0.366	2.351	-0.288
H16	-0.171	1.454	1.242

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1028	1.1049	1.1021	2.8154	3.9943	4.9229	4.3516	1.5286	2.1624	3.8504	4.2684	4.7105	2.5781	2.9785	2.6984
H2	1.1028		1.7929	1.7838	3.0222	4.0502	5.0609	4.1205	2.1796	3.0866	4.0852	4.7401	4.8040	2.8361	3.3894	2.5117
H3	1.1049	1.7929		1.7809	3.7988	4.7660	5.7109	5.1452	2.1718	2.5067	4.2957	4.6285	5.0554	2.8537	2.8348	2.9991
H4	1.1021	1.7838	1.7809		3.0239	4.5628	5.3661	4.9841	2.1895	2.5120	4.6361	4.9287	5.5894	3.5335	3.9546	3.7379
S5	2.8154	3.0222	3.7988	3.0239		1.8529	2.4472	2.4463	1.8674	2.4309	2.7144	3.0924	3.6954	2.7072	3.6940	3.0690
C6	3.9943	4.0502	4.7660	4.5628	1.8529		1.1011	1.1028	2.7239	3.2760	1.5363	2.1744	2.1903	2.4587	3.4493	2.7633
H7	4.9229	5.0609	5.7109	5.3661	2.4472	1.1011		1.7883	3.5785	3.9004	2.2086	2.4289	2.7049	3.4170	4.3069	3.8342
H8	4.3516	4.1205	5.1452	4.9841	2.4463	1.1028	1.7883		3.3447	4.1136	2.1922	3.0795	2.4431	2.8944	3.9203	2.7652
C9	1.5286	2.1796	2.1718	2.1895	1.8674	2.7239	3.5785	3.3447		1.1056	2.4726	2.7770	3.4595	1.5366	2.1852	2.1682
H10	2.1624	3.0866	2.5067	2.5120	2.4309	3.2760	3.9004	4.1136	1.1056		2.8386	2.6971	3.8676	2.1687	2.4325	3.0683
C11	3.8504	4.0852	4.2957	4.6361	2.7144	1.5363	2.2086	2.1922	2.4726	2.8386		1.1050	1.1043	1.5333	2.2042	2.1747
H12	4.2684	4.7401	4.6285	4.9287	3.0924	2.1744	2.4289	3.0795	2.7770	2.6971	1.1050		1.7829	2.1710	2.5001	3.0854
H13	4.7105	4.8040	5.0554	5.5894	3.6954	2.1903	2.7049	2.4431	3.4595	3.8676	1.1043	1.7829		2.2038	2.6249	2.5045
C14	2.5781	2.8361	2.8537	3.5335	2.7072	2.4587	3.4170	2.8944	1.5366	2.1687	1.5333	2.1710	2.2038		1.1050	1.1067
H15	2.9785	3.3894	2.8348	3.9546	3.6940	3.4493	4.3069	3.9203	2.1852	2.4325	2.2042	2.5001	2.6249	1.1050		1.7848
H16	2.6984	2.5117	2.9991	3.7379	3.0690	2.7633	3.8342	2.7652	2.1682	3.0683	2.1747	3.0854	2.5045	1.1067	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.613	C1	C9	H10	109.296
C1	C9	C14	114.510	H2	C1	H3	108.607
H2	C1	H4	108.000	H2	C1	C9	110.809
H3	C1	H4	107.600	H3	C1	C9	110.073
H4	C1	C9	111.638	S5	C6	H7	109.214
S5	C6	H8	109.063	S5	C6	C11	106.053
S5	C9	H10	106.895	S5	C9	C14	104.950
C6	S5	C9	94.139	C6	C11	H12	109.742
C6	C11	H13	111.032	C6	C11	C14	106.450
H7	C6	H8	108.464	H7	C6	C11	112.697
H8	C6	C11	111.270	C9	C14	C11	107.307
C9	C14	H15	110.562	C9	C14	H16	109.143
H10	C9	C14	109.245	C11	C14	H15	112.317
C11	C14	H16	109.877	H12	C11	H13	107.611
H12	C11	C14	109.679	H13	C11	C14	112.324
H15	C14	H16	107.610

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

using model chemistry: PBEPBE/6-31+G**

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	-0.637
2	H	0.183
3	H	0.169
4	H	0.179
5	S	0.060
6	C	-0.530
7	H	0.199
8	H	0.204
9	C	-0.064
10	H	0.201
11	C	-0.269
12	H	0.181
13	H	0.174
14	C	-0.403
15	H	0.173
16	H	0.179

	x	y	z	Total
	0.391	2.128	0.002	2.163
CHELPG
AIM
ESP

	x	y	z
x	13.309	-0.104	0.082
y	-0.104	12.237	-0.024
z	0.082	-0.024	10.025

<r²>	206.702
(<r²>)^1/2	14.377

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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