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	hartrees
Energy at 0K	-196.534562
Energy at 298.15K	-196.546165
HF Energy	-196.534562
Nuclear repulsion energy	187.654383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3008	103.32
2	A	3125	2994	24.52
3	A	3123	2993	22.48
4	A	3117	2987	13.43
5	A	3107	2978	30.36
6	A	3083	2955	52.33
7	A	3068	2940	43.41
8	A	3065	2937	16.03
9	A	3058	2930	39.32
10	A	3053	2926	23.85
11	A	1514	1451	0.20
12	A	1485	1423	4.78
13	A	1485	1423	3.74
14	A	1476	1415	4.80
15	A	1472	1411	0.29
16	A	1342	1286	0.12
17	A	1340	1284	0.09
18	A	1337	1282	0.01
19	A	1320	1265	0.61
20	A	1287	1233	0.07
21	A	1280	1227	0.84
22	A	1234	1183	0.15
23	A	1227	1176	0.26
24	A	1204	1154	0.18
25	A	1183	1134	0.01
26	A	1075	1030	0.05
27	A	1050	1007	0.00
28	A	1001	959	0.49
29	A	966	926	1.24
30	A	930	891	1.84
31	A	921	882	2.04
32	A	909	871	0.83
33	A	873	837	0.76
34	A	824	790	0.15
35	A	771	739	0.66
36	A	621	595	0.07
37	A	550	527	1.17
38	A	264	253	0.01
39	A	14	14	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.913	-0.857	0.254
C2	-0.201	1.270	0.123
C3	-1.288	0.173	0.017
C4	-0.531	-1.164	-0.155
C5	1.118	0.575	-0.239
H6	-0.146	1.647	1.153
H7	-0.411	2.133	-0.520
H8	-1.963	0.355	-0.829
H9	-1.914	0.158	0.918
H10	-0.551	-1.475	-1.209
H11	-0.975	-1.979	0.428
H12	1.637	-1.569	-0.163
H13	1.011	-0.890	1.350
H14	1.257	0.571	-1.330
H15	1.994	1.066	0.202

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4054	2.4421	1.5318	1.5288	2.8644	3.3610	3.3033	3.0766	2.1601	2.2030	1.0973	1.1003	2.1603	2.2072
C2	2.4054		1.5484	2.4718	1.5345	1.0983	1.0967	2.2014	2.1914	3.0714	3.3540	3.3942	2.7639	2.1746	2.2064
C3	2.4421	1.5484		1.5457	2.4531	2.1845	2.2140	1.0969	1.0970	2.1819	2.2131	3.4093	2.8625	2.9073	3.4070
C4	1.5318	2.4718	1.5457		2.3977	3.1246	3.3191	2.1930	2.1936	1.0987	1.0968	2.2056	2.1723	2.7540	3.3876
C5	1.5288	1.5345	2.4531	2.3977		2.1645	2.2009	3.1441	3.2720	2.8161	3.3689	2.2071	2.1632	1.1001	1.0969
H6	2.8644	1.0983	2.1845	3.1246	2.1645		1.7626	2.9833	2.3241	3.9363	3.7902	3.9058	2.7954	3.0489	2.4131
H7	3.3610	1.0967	2.2140	3.3191	2.2009	1.7626		2.3801	2.8686	3.6761	4.2578	4.2456	3.8283	2.4250	2.7284
H8	3.3033	2.2014	1.0969	2.1930	3.1441	2.9833	2.3801		1.7585	2.3419	2.8291	4.1353	3.8909	3.2656	4.1501
H9	3.0766	2.1914	1.0970	2.1936	3.2720	2.3241	2.8686	1.7585		3.0078	2.3852	4.0941	3.1375	3.9091	4.0759
H10	2.1601	3.0714	2.1819	1.0987	2.8161	3.9363	3.6761	2.3419	3.0078		1.7646	2.4273	3.0546	2.7331	3.8636
H11	2.2030	3.3540	2.2131	1.0968	3.3689	3.7902	4.2578	2.8291	2.3852	1.7646		2.7095	2.4457	3.8177	4.2592
H12	1.0973	3.3942	3.4093	2.2056	2.2071	3.9058	4.2456	4.1353	4.0941	2.4273	2.7095		1.7721	2.4662	2.6838
H13	1.1003	2.7639	2.8625	2.1723	2.1632	2.7954	3.8283	3.8909	3.1375	3.0546	2.4457	1.7721		3.0615	2.4714
H14	2.1603	2.1746	2.9073	2.7540	1.1001	3.0489	2.4250	3.2656	3.9091	2.7331	3.8177	2.4662	3.0615		1.7708
H15	2.2072	2.2064	3.4070	3.3876	1.0969	2.4131	2.7284	4.1501	4.0759	3.8636	4.2592	2.6838	2.4714	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.034	C1	C4	H10	109.295
C1	C4	H11	112.828	C1	C5	C2	103.484
C1	C5	H14	109.441	C1	C5	H15	113.387
C2	C3	C4	106.043	C2	C3	H8	111.511
C2	C3	H9	110.709	C2	C5	H14	110.174
C2	C5	H15	112.908	C3	C2	C5	105.446
C3	C2	H6	110.081	C3	C2	H7	112.536
C3	C4	H10	110.052	C3	C4	H11	112.653
C4	C1	C5	103.142	C4	C1	H12	113.010
C4	C1	H13	110.157	C4	C3	H8	111.030
C4	C3	H9	111.071	C5	C1	H12	113.351
C5	C1	H13	109.656	C5	C2	H6	109.482
C5	C2	H7	112.475	H6	C2	H7	106.831
H8	C3	H9	106.553	H10	C4	H11	106.973
H12	C1	H13	107.489	H14	C5	H15	107.414

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.546
2	C	0.510
3	C	0.544
4	C	0.509
5	C	0.539
6	H	-0.299
7	H	-0.262
8	H	-0.232
9	H	-0.240
10	H	-0.303
11	H	-0.261
12	H	-0.212
13	H	-0.313
14	H	-0.302
15	H	-0.223

	x	y	z	Total
	0.021	-0.006	0.000	0.021
CHELPG
AIM
ESP

	x	y	z
x	9.266	0.001	-0.001
y	0.001	9.269	0.011
z	-0.001	0.011	7.956

<r²>	115.527
(<r²>)^1/2	10.748

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)