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	hartrees
Energy at 0K	-196.512926
Energy at 298.15K	-196.524559
HF Energy	-196.512926
Nuclear repulsion energy	187.801324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	2988	96.19
2	A	3136	2974	18.81
3	A	3135	2973	27.77
4	A	3130	2968	14.13
5	A	3122	2960	31.41
6	A	3097	2937	49.13
7	A	3082	2922	36.63
8	A	3079	2920	16.48
9	A	3073	2914	36.88
10	A	3068	2910	20.11
11	A	1557	1477	0.08
12	A	1529	1450	2.95
13	A	1528	1449	3.17
14	A	1522	1443	4.89
15	A	1515	1437	0.11
16	A	1375	1304	0.04
17	A	1374	1303	0.06
18	A	1369	1298	0.06
19	A	1348	1279	0.70
20	A	1322	1253	0.01
21	A	1304	1237	1.03
22	A	1258	1193	0.29
23	A	1251	1186	0.48
24	A	1225	1161	0.36
25	A	1206	1144	0.00
26	A	1081	1025	0.03
27	A	1064	1009	0.00
28	A	1018	965	0.65
29	A	983	932	1.51
30	A	936	887	1.87
31	A	928	880	1.80
32	A	910	863	0.53
33	A	886	840	0.78
34	A	836	793	0.34
35	A	778	738	1.25
36	A	621	589	0.21
37	A	551	523	1.50
38	A	271	257	0.00
39	A	30	29	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.888	-0.882	0.257
C2	-0.162	1.274	0.128
C3	-1.283	0.211	0.013
C4	-0.564	-1.148	-0.154
C5	1.133	0.541	-0.245
H6	-0.093	1.636	1.160
H7	-0.346	2.150	-0.501
H8	-1.945	0.413	-0.834
H9	-1.914	0.217	0.907
H10	-0.591	-1.459	-1.205
H11	-1.032	-1.948	0.426
H12	1.590	-1.616	-0.150
H13	0.982	-0.909	1.350
H14	1.260	0.528	-1.334
H15	2.026	1.007	0.182

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4018	2.4428	1.5324	1.5282	2.8487	3.3599	3.2998	3.0791	2.1582	2.2025	1.0943	1.0974	2.1585	2.2063
C2	2.4018		1.5492	2.4715	1.5343	1.0956	1.0937	2.2012	2.1897	3.0710	3.3513	3.3912	2.7511	2.1725	2.2050
C3	2.4428	1.5492		1.5467	2.4519	2.1820	2.2142	1.0939	1.0940	2.1800	2.2130	3.4089	2.8585	2.8960	3.4075
C4	1.5324	2.4715	1.5467		2.3955	3.1142	3.3233	2.1915	2.1936	1.0959	1.0938	2.2046	2.1703	2.7441	3.3858
C5	1.5282	1.5343	2.4519	2.3955		2.1619	2.2004	3.1358	3.2734	2.8092	3.3661	2.2063	2.1604	1.0972	1.0942
H6	2.8487	1.0956	2.1820	3.1142	2.1619		1.7571	2.9837	2.3227	3.9265	3.7772	3.8883	2.7687	3.0463	2.4165
H7	3.3599	1.0937	2.2142	3.3233	2.2004	1.7571		2.3846	2.8601	3.6851	4.2577	4.2488	3.8139	2.4302	2.7200
H8	3.2998	2.2012	1.0939	2.1915	3.1358	2.9837	2.3846		1.7527	2.3390	2.8276	4.1324	3.8834	3.2457	4.1413
H9	3.0791	2.1897	1.0940	2.1936	3.2734	2.3227	2.8601	1.7527		3.0032	2.3872	4.0935	3.1384	3.8987	4.0833
H10	2.1582	3.0710	2.1800	1.0959	2.8092	3.9265	3.6851	2.3390	3.0032		1.7589	2.4283	3.0503	2.7189	3.8539
H11	2.2025	3.3513	2.2130	1.0938	3.3661	3.7772	4.2577	2.8276	2.3872	1.7589		2.7052	2.4473	3.8060	4.2593
H12	1.0943	3.3912	3.4089	2.2046	2.2063	3.8883	4.2488	4.1324	4.0935	2.4283	2.7052		1.7662	2.4712	2.6790
H13	1.0974	2.7511	2.8585	2.1703	2.1604	2.7687	3.8139	3.8834	3.1384	3.0503	2.4473	1.7662		3.0576	2.4746
H14	2.1585	2.1725	2.8960	2.7441	1.0972	3.0463	2.4302	3.2457	3.8987	2.7189	3.8060	2.4712	3.0576		1.7652
H15	2.2063	2.2050	3.4075	3.3858	1.0942	2.4165	2.7200	4.1413	4.0833	3.8539	4.2593	2.6790	2.4746	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.001	C1	C4	H10	109.266
C1	C4	H11	112.940	C1	C5	C2	103.303
C1	C5	H14	109.511	C1	C5	H15	113.523
C2	C3	C4	105.942	C2	C3	H8	111.622
C2	C3	H9	110.691	C2	C5	H14	110.187
C2	C5	H15	112.976	C3	C2	C5	105.340
C3	C2	H6	109.998	C3	C2	H7	112.678
C3	C4	H10	109.989	C3	C4	H11	112.755
C4	C1	C5	103.018	C4	C1	H12	113.081
C4	C1	H13	110.135	C4	C3	H8	111.019
C4	C3	H9	111.180	C5	C1	H12	113.528
C5	C1	H13	109.651	C5	C2	H6	109.451
C5	C2	H7	112.627	H6	C2	H7	106.753
H8	C3	H9	106.468	H10	C4	H11	106.880
H12	C1	H13	107.392	H14	C5	H15	107.312

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: mPW1PW91/6-31G*

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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Number	Element	Mulliken
1	C	-0.328
2	C	-0.331
3	C	-0.331
4	C	-0.331
5	C	-0.328
6	H	0.166
7	H	0.166
8	H	0.167
9	H	0.167
10	H	0.165
11	H	0.166
12	H	0.165
13	H	0.162
14	H	0.163
15	H	0.165

	x	y	z	Total
	-0.005	0.002	0.001	0.005
CHELPG
AIM
ESP

	x	y	z
x	7.638	0.005	0.002
y	0.005	7.640	0.007
z	0.002	0.007	6.968

<r²>	114.937
(<r²>)^1/2	10.721

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)