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	hartrees
Energy at 0K	-196.332591
Energy at 298.15K	-196.344225
HF Energy	-196.095846
Nuclear repulsion energy	187.350083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	2997	109.72
2	A	3132	2983	19.88
3	A	3130	2981	28.57
4	A	3124	2975	14.24
5	A	3116	2968	34.34
6	A	3094	2946	56.47
7	A	3078	2932	45.91
8	A	3076	2929	18.72
9	A	3069	2923	42.34
10	A	3065	2919	25.10
11	A	1549	1475	0.13
12	A	1522	1450	2.96
13	A	1522	1449	2.90
14	A	1515	1443	4.53
15	A	1509	1437	0.09
16	A	1369	1304	0.01
17	A	1368	1303	0.05
18	A	1360	1296	0.05
19	A	1340	1277	0.62
20	A	1320	1257	0.01
21	A	1294	1232	0.89
22	A	1251	1192	0.16
23	A	1242	1183	0.42
24	A	1219	1161	0.29
25	A	1195	1138	0.00
26	A	1068	1017	0.03
27	A	1054	1004	0.00
28	A	1013	965	0.60
29	A	981	934	1.21
30	A	921	877	2.10
31	A	916	872	2.23
32	A	895	853	0.56
33	A	881	839	0.59
34	A	834	795	0.14
35	A	779	742	0.65
36	A	620	591	0.08
37	A	555	528	0.75
38	A	269	256	0.01
39	A	28	27	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.845	-0.930	0.256
C2	-0.098	1.286	0.127
C3	-1.276	0.277	0.015
C4	-0.624	-1.122	-0.155
C5	1.163	0.485	-0.243
H6	-0.011	1.649	1.155
H7	-0.238	2.164	-0.509
H8	-1.925	0.512	-0.832
H9	-1.902	0.313	0.909
H10	-0.668	-1.432	-1.204
H11	-1.132	-1.894	0.429
H12	1.506	-1.696	-0.158
H13	0.941	-0.967	1.347
H14	1.297	0.468	-1.330
H15	2.074	0.904	0.192

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4124	2.4517	1.5377	1.5340	2.8623	3.3661	3.3069	3.0845	2.1615	2.2055	1.0930	1.0960	2.1621	2.2093
C2	2.4124		1.5548	2.4810	1.5400	1.0941	1.0925	2.2038	2.1935	3.0794	3.3575	3.3982	2.7651	2.1771	2.2071
C3	2.4517	1.5548		1.5521	2.4614	2.1867	2.2160	1.0925	1.0927	2.1845	2.2146	3.4144	2.8695	2.9087	3.4128
C4	1.5377	2.4810	1.5521		2.4054	3.1255	3.3271	2.1950	2.1960	1.0945	1.0925	2.2066	2.1749	2.7564	3.3925
C5	1.5340	1.5400	2.4614	2.4054		2.1657	2.2032	3.1445	3.2790	2.8199	3.3729	2.2089	2.1647	1.0958	1.0929
H6	2.8623	1.0941	2.1867	3.1255	2.1657		1.7568	2.9841	2.3276	3.9352	3.7860	3.9003	2.7899	3.0472	2.4153
H7	3.3661	1.0925	2.2160	3.3271	2.2032	1.7568		2.3835	2.8644	3.6872	4.2594	4.2498	3.8256	2.4306	2.7249
H8	3.3069	2.2038	1.0925	2.1950	3.1445	2.9841	2.3835		1.7527	2.3440	2.8292	4.1353	3.8919	3.2605	4.1472
H9	3.0845	2.1935	1.0927	2.1960	3.2790	2.3276	2.8644	1.7527		3.0050	2.3863	4.0970	3.1475	3.9075	4.0832
H10	2.1615	3.0794	2.1845	1.0945	2.8199	3.9352	3.6872	2.3440	3.0050		1.7585	2.4273	3.0516	2.7355	3.8634
H11	2.2055	3.3575	2.2146	1.0925	3.3729	3.7860	4.2594	2.8292	2.3863	1.7585		2.7093	2.4490	3.8165	4.2619
H12	1.0930	3.3982	3.4144	2.2066	2.2089	3.9003	4.2498	4.1353	4.0970	2.4273	2.7093		1.7653	2.4694	2.6841
H13	1.0960	2.7651	2.8695	2.1749	2.1647	2.7899	3.8256	3.8919	3.1475	3.0516	2.4490	1.7653		3.0584	2.4741
H14	2.1621	2.1771	2.9087	2.7564	1.0958	3.0472	2.4306	3.2605	3.9075	2.7355	3.8165	2.4694	3.0584		1.7644
H15	2.2093	2.2071	3.4128	3.3925	1.0929	2.4153	2.7249	4.1472	4.0832	3.8634	4.2619	2.6841	2.4741	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.028	C1	C4	H10	109.251
C1	C4	H11	112.874	C1	C5	C2	103.401
C1	C5	H14	109.481	C1	C5	H15	113.436
C2	C3	C4	105.987	C2	C3	H8	111.513
C2	C3	H9	110.684	C2	C5	H14	110.243
C2	C5	H15	112.813	C3	C2	C5	105.375
C3	C2	H6	110.065	C3	C2	H7	112.499
C3	C4	H10	110.062	C3	C4	H11	112.575
C4	C1	C5	103.090	C4	C1	H12	112.932
C4	C1	H13	110.216	C4	C3	H8	111.003
C4	C3	H9	111.069	C5	C1	H12	113.396
C5	C1	H13	109.667	C5	C2	H6	109.449
C5	C2	H7	112.529	H6	C2	H7	106.930
H8	C3	H9	106.658	H10	C4	H11	107.043
H12	C1	H13	107.506	H14	C5	H15	107.437

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B2PLYP/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	-0.258
2	C	-0.274
3	C	-0.288
4	C	-0.271
5	C	-0.260
6	H	0.137
7	H	0.134
8	H	0.136
9	H	0.137
10	H	0.137
11	H	0.133
12	H	0.133
13	H	0.136
14	H	0.136
15	H	0.133

	x	y	z	Total
	0.013	-0.005	0.000	0.014
CHELPG
AIM
ESP

	x	y	z
x	8.607	0.001	0.000
y	0.001	8.607	0.020
z	0.000	0.020	7.509

<r²>	116.106
(<r²>)^1/2	10.775

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)