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	hartrees
Energy at 0K	-196.623415
Energy at 298.15K	-196.635033
HF Energy	-196.623415
Nuclear repulsion energy	187.468399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	2986	100.25
2	A	3072	2970	17.46
3	A	3069	2968	31.41
4	A	3066	2964	15.89
5	A	3056	2956	44.38
6	A	3043	2943	58.29
7	A	3027	2927	22.61
8	A	3024	2924	25.80
9	A	3015	2915	36.21
10	A	3007	2908	16.68
11	A	1526	1476	0.18
12	A	1501	1452	4.20
13	A	1501	1452	3.61
14	A	1497	1448	3.81
15	A	1491	1442	0.24
16	A	1350	1305	0.01
17	A	1349	1304	0.03
18	A	1337	1293	0.04
19	A	1320	1276	0.64
20	A	1313	1270	0.00
21	A	1283	1241	0.86
22	A	1236	1196	0.13
23	A	1224	1184	0.44
24	A	1206	1166	0.20
25	A	1176	1137	0.01
26	A	1046	1012	0.02
27	A	1035	1001	0.00
28	A	1001	968	0.46
29	A	971	939	0.94
30	A	906	876	1.85
31	A	897	867	2.04
32	A	880	851	0.61
33	A	867	839	0.70
34	A	821	794	0.07
35	A	770	744	0.52
36	A	619	599	0.05
37	A	553	535	0.95
38	A	266	257	0.01
39	A	36	35	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.084	-0.635	0.253
C2	-0.479	1.199	0.124
C3	-1.300	-0.118	0.016
C4	-0.261	-1.257	-0.155
C5	0.965	0.811	-0.239
H6	-0.512	1.577	1.148
H7	-0.872	1.988	-0.517
H8	-1.992	-0.090	-0.825
H9	-1.904	-0.269	0.911
H10	-0.214	-1.568	-1.201
H11	-0.512	-2.143	0.428
H12	1.943	-1.165	-0.162
H13	1.190	-0.648	1.342
H14	1.102	0.840	-1.324
H15	1.708	1.480	0.198

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4136	2.4511	1.5370	1.5322	2.8712	3.3620	3.3057	3.0814	2.1614	2.2028	1.0908	1.0942	2.1594	2.2064
C2	2.4136		1.5548	2.4812	1.5391	1.0919	1.0902	2.2024	2.1915	3.0788	3.3561	3.3965	2.7712	2.1736	2.2062
C3	2.4511	1.5548		1.5515	2.4611	2.1846	2.2141	1.0902	1.0903	2.1823	2.2123	3.4122	2.8702	2.9119	3.4104
C4	1.5370	2.4812	1.5515		2.4054	3.1293	3.3221	2.1933	2.1937	1.0924	1.0903	2.2055	2.1720	2.7602	3.3901
C5	1.5322	1.5391	2.4611	2.4054		2.1662	2.1997	3.1468	3.2740	2.8239	3.3695	2.2059	2.1628	1.0938	1.0910
H6	2.8712	1.0919	2.1846	3.1293	2.1662		1.7522	2.9769	2.3238	3.9364	3.7894	3.9065	2.8079	3.0425	2.4162
H7	3.3620	1.0902	2.2141	3.3221	2.1997	1.7522		2.3808	2.8635	3.6802	4.2536	4.2418	3.8284	2.4218	2.7244
H8	3.3057	2.2024	1.0902	2.1933	3.1468	2.9769	2.3808		1.7479	2.3424	2.8251	4.1332	3.8906	3.2690	4.1476
H9	3.0814	2.1915	1.0903	2.1937	3.2740	2.3238	2.8635	1.7479		3.0004	2.3841	4.0926	3.1463	3.9060	4.0755
H10	2.1614	3.0788	2.1823	1.0924	2.8239	3.9364	3.6802	2.3424	3.0004		1.7535	2.4283	3.0477	2.7464	3.8656
H11	2.2028	3.3561	2.2123	1.0903	3.3695	3.7894	4.2536	2.8251	2.3841	1.7535		2.7074	2.4431	3.8173	4.2557
H12	1.0908	3.3965	3.4122	2.2055	2.2059	3.9065	4.2418	4.1332	4.0926	2.4283	2.7074		1.7598	2.4652	2.6803
H13	1.0942	2.7712	2.8702	2.1720	2.1628	2.8079	3.8284	3.8906	3.1463	3.0477	2.4431	1.7598		3.0542	2.4711
H14	2.1594	2.1736	2.9119	2.7602	1.0938	3.0425	2.4218	3.2690	3.9060	2.7464	3.8173	2.4652	3.0542		1.7588
H15	2.2064	2.2062	3.4104	3.3901	1.0910	2.4162	2.7244	4.1476	4.0755	3.8656	4.2557	2.6803	2.4711	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.053	C1	C4	H10	109.411
C1	C4	H11	112.848	C1	C5	C2	103.599
C1	C5	H14	109.502	C1	C5	H15	113.445
C2	C3	C4	106.023	C2	C3	H8	111.537
C2	C3	H9	110.665	C2	C5	H14	110.138
C2	C5	H15	112.918	C3	C2	C5	105.397
C3	C2	H6	110.029	C3	C2	H7	112.480
C3	C4	H10	110.050	C3	C4	H11	112.572
C4	C1	C5	103.204	C4	C1	H12	113.033
C4	C1	H13	110.136	C4	C3	H8	111.053
C4	C3	H9	111.073	C5	C1	H12	113.415
C5	C1	H13	109.743	C5	C2	H6	109.670
C5	C2	H7	112.449	H6	C2	H7	106.832
H8	C3	H9	106.567	H10	C4	H11	106.908
H12	C1	H13	107.290	H14	C5	H15	107.217

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.241
2	C	-0.350
3	C	-0.280
4	C	-0.337
5	C	-0.240
6	H	0.157
7	H	0.138
8	H	0.145
9	H	0.148
10	H	0.158
11	H	0.135
12	H	0.130
13	H	0.153
14	H	0.154
15	H	0.130

	x	y	z	Total
	0.024	-0.002	-0.000	0.025
CHELPG
AIM
ESP

	x	y	z
x	9.208	0.002	-0.004
y	0.002	9.211	0.015
z	-0.004	0.015	7.881

<r²>	116.040
(<r²>)^1/2	10.772

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)