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	hartrees
Energy at 0K	-195.922966
Energy at 298.15K	-195.934644
HF Energy	-195.178620
Nuclear repulsion energy	188.414751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3007	82.22
2	A	3204	2993	13.59
3	A	3203	2993	19.09
4	A	3194	2985	10.25
5	A	3189	2980	19.58
6	A	3153	2946	36.42
7	A	3139	2933	38.51
8	A	3137	2931	14.90
9	A	3131	2926	31.27
10	A	3129	2924	22.79
11	A	1580	1477	0.05
12	A	1554	1452	2.43
13	A	1553	1451	1.98
14	A	1547	1446	3.43
15	A	1540	1439	0.05
16	A	1396	1305	0.18
17	A	1394	1303	0.22
18	A	1392	1301	0.02
19	A	1370	1280	0.55
20	A	1336	1248	0.01
21	A	1322	1235	0.96
22	A	1278	1194	0.19
23	A	1267	1184	0.49
24	A	1238	1157	0.36
25	A	1222	1142	0.01
26	A	1097	1025	0.03
27	A	1078	1007	0.00
28	A	1031	963	0.46
29	A	990	925	1.27
30	A	949	887	1.41
31	A	942	880	1.31
32	A	923	862	0.38
33	A	903	844	0.44
34	A	850	795	0.29
35	A	790	738	0.73
36	A	619	579	0.17
37	A	556	520	0.78
38	A	286	267	0.01
39	A	10	9	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.786	-0.966	0.267
C2	-0.024	1.281	0.131
C3	-1.250	0.345	0.015
C4	-0.679	-1.079	-0.160
C5	1.179	0.414	-0.252
H6	0.091	1.618	1.161
H7	-0.116	2.172	-0.489
H8	-1.884	0.618	-0.828
H9	-1.870	0.411	0.908
H10	-0.722	-1.371	-1.210
H11	-1.233	-1.827	0.405
H12	1.407	-1.772	-0.121
H13	0.862	-0.981	1.356
H14	1.283	0.374	-1.339
H15	2.118	0.785	0.156

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.3921	2.4346	1.5294	1.5257	2.8215	3.3509	3.2913	3.0595	2.1483	2.1989	1.0892	1.0921	2.1496	2.2027
C2	2.3921		1.5470	2.4659	1.5316	1.0904	1.0888	2.1947	2.1839	3.0519	3.3457	3.3814	2.7204	2.1655	2.1988
C3	2.4346	1.5470		1.5441	2.4450	2.1756	2.2082	1.0889	1.0891	2.1733	2.2066	3.4006	2.8314	2.8726	3.3998
C4	1.5294	2.4659	1.5441		2.3849	3.0999	3.3151	2.1858	2.1858	1.0908	1.0889	2.1986	2.1633	2.7113	3.3755
C5	1.5257	1.5316	2.4450	2.3849		2.1525	2.1962	3.1231	3.2625	2.7772	3.3571	2.2020	2.1523	1.0919	1.0892
H6	2.8215	1.0904	2.1756	3.0999	2.1525		1.7525	2.9757	2.3166	3.9006	3.7670	3.8563	2.7178	3.0362	2.4112
H7	3.3509	1.0888	2.2082	3.3151	2.1962	1.7525		2.3776	2.8508	3.6654	4.2465	4.2440	3.7810	2.4313	2.7076
H8	3.2913	2.1947	1.0889	2.1858	3.1231	2.9757	2.3776		1.7479	2.3350	2.8143	4.1286	3.8552	3.2173	4.1244
H9	3.0595	2.1839	1.0891	2.1858	3.2625	2.3166	2.8508	1.7479		2.9963	2.3802	4.0700	3.0985	3.8720	4.0755
H10	2.1483	3.0519	2.1733	1.0908	2.7772	3.9006	3.6654	2.3350	2.9963		1.7543	2.4247	3.0400	2.6610	3.8177
H11	2.1989	3.3457	2.2066	1.0889	3.3571	3.7670	4.2465	2.8143	2.3802	1.7543		2.6925	2.4510	3.7705	4.2556
H12	1.0892	3.3814	3.4006	2.1986	2.2020	3.8563	4.2440	4.1286	4.0700	2.4247	2.6925		1.7618	2.4714	2.6684
H13	1.0921	2.7204	2.8314	2.1633	2.1523	2.7178	3.7810	3.8552	3.0985	3.0400	2.4510	1.7618		3.0454	2.4766
H14	2.1496	2.1655	2.8726	2.7113	1.0919	3.0362	2.4313	3.2173	3.8720	2.6610	3.7705	2.4714	3.0454		1.7607
H15	2.2027	2.1988	3.3998	3.3755	1.0892	2.4112	2.7076	4.1244	4.0755	3.8177	4.2556	2.6684	2.4766	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	104.773	C1	C4	H10	108.999
C1	C4	H11	113.168	C1	C5	C2	102.967
C1	C5	H14	109.289	C1	C5	H15	113.733
C2	C3	C4	105.831	C2	C3	H8	111.558
C2	C3	H9	110.684	C2	C5	H14	110.137
C2	C5	H15	112.984	C3	C2	C5	105.158
C3	C2	H6	109.953	C3	C2	H7	112.659
C3	C4	H10	109.945	C3	C4	H11	112.731
C4	C1	C5	102.633	C4	C1	H12	113.124
C4	C1	H13	110.101	C4	C3	H8	111.049
C4	C3	H9	111.043	C5	C1	H12	113.678
C5	C1	H13	109.487	C5	C2	H6	109.200
C5	C2	H7	112.793	H6	C2	H7	107.061
H8	C3	H9	106.749	H10	C4	H11	107.188
H12	C1	H13	107.741	H14	C5	H15	107.661

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)