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	hartrees
Energy at 0K	-196.557067
Energy at 298.15K	-196.568651
HF Energy	-196.557067
Nuclear repulsion energy	186.967409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	2983	111.31
2	A	3099	2969	21.87
3	A	3097	2967	28.27
4	A	3093	2963	19.49
5	A	3084	2955	39.69
6	A	3066	2937	55.03
7	A	3052	2923	20.18
8	A	3046	2918	33.78
9	A	3040	2912	33.23
10	A	3035	2907	21.22
11	A	1553	1488	0.05
12	A	1528	1464	2.22
13	A	1526	1462	1.05
14	A	1521	1457	3.19
15	A	1516	1452	0.09
16	A	1371	1313	0.81
17	A	1368	1311	0.76
18	A	1361	1304	0.04
19	A	1341	1284	0.50
20	A	1321	1266	0.01
21	A	1295	1241	0.84
22	A	1254	1201	0.45
23	A	1237	1185	0.30
24	A	1220	1169	0.39
25	A	1191	1141	0.01
26	A	1060	1015	0.01
27	A	1044	1000	0.00
28	A	1012	969	0.43
29	A	979	938	0.95
30	A	915	876	1.30
31	A	908	870	1.39
32	A	888	851	0.40
33	A	876	840	0.51
34	A	829	794	0.20
35	A	775	742	0.88
36	A	618	592	0.17
37	A	552	528	1.22
38	A	269	257	0.00
39	A	25	24	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.207	0.384	-0.228
C2	-0.712	-1.063	-0.179
C3	-1.251	0.376	0.041
C4	0.006	1.297	0.101
C5	0.759	-1.001	0.265
H6	-0.757	-1.322	-1.245
H7	-1.294	-1.821	0.357
H8	-1.818	0.440	0.976
H9	-1.939	0.670	-0.759
H10	0.120	1.711	1.111
H11	-0.066	2.151	-0.581
H12	2.142	0.729	0.228
H13	1.370	0.349	-1.314
H14	0.826	-1.046	1.361
H15	1.365	-1.822	-0.133

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4047	2.4734	1.5449	1.5370	2.7932	3.3852	3.2567	3.2034	2.1761	2.2062	1.0957	1.0985	2.1718	2.2141
C2	2.4047		1.5522	2.4834	1.5385	1.0978	1.0954	2.1948	2.2013	3.1706	3.3033	3.3948	2.7601	2.1770	2.2124
C3	2.4734	1.5522		1.5600	2.4469	2.1861	2.2199	1.0958	1.0951	2.1927	2.2236	3.4168	2.9507	2.8423	3.4217
C4	1.5449	2.4834	1.5600		2.4241	3.0421	3.3880	2.1969	2.2169	1.0966	1.0951	2.2143	2.1825	2.7840	3.4112
C5	1.5370	1.5385	2.4469	2.4241		2.1639	2.2124	3.0369	3.3348	2.9116	3.3661	2.2146	2.1654	1.0991	1.0959
H6	2.7932	1.0978	2.1861	3.0421	2.1639		1.7623	3.0274	2.3667	3.9390	3.6027	3.8443	2.7053	3.0618	2.4474
H7	3.3852	1.0954	2.2199	3.3880	2.2124	1.7623		2.4021	2.8054	3.8782	4.2622	4.2802	3.8205	2.4697	2.7036
H8	3.2567	2.1948	1.0958	2.1969	3.0369	3.0274	2.4021		1.7551	2.3213	2.9023	4.0402	3.9263	3.0567	4.0597
H9	3.2034	2.2013	1.0951	2.2169	3.3348	2.3667	2.8054	1.7551		2.9693	2.3943	4.1989	3.3701	3.8838	4.1858
H10	2.1761	3.1706	2.1927	1.0966	2.9116	3.9390	3.8782	2.3213	2.9693		1.7576	2.4150	3.0489	2.8567	3.9475
H11	2.2062	3.3033	2.2236	1.0951	3.3661	3.6027	4.2622	2.9023	2.3943	1.7576		2.7481	2.4177	3.8454	4.2469
H12	1.0957	3.3948	3.4168	2.2143	2.2146	3.8443	4.2802	4.0402	4.1989	2.4150	2.7481		1.7661	2.4830	2.6911
H13	1.0985	2.7601	2.9507	2.1825	2.1654	2.7053	3.8205	3.9263	3.3701	3.0489	2.4177	1.7661		3.0658	2.4716
H14	2.1718	2.1770	2.8423	2.7840	1.0991	3.0618	2.4697	3.0567	3.8838	2.8567	3.8454	2.4830	3.0658		1.7687
H15	2.2141	2.2124	3.4217	3.4112	1.0959	2.4474	2.7036	4.0597	4.1858	3.9475	4.2469	2.6911	2.4716	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.616	C1	C4	H10	109.772
C1	C4	H11	112.252	C1	C5	C2	102.871
C1	C5	H14	109.839	C1	C5	H15	113.423
C2	C3	C4	105.870	C2	C3	H8	110.784
C2	C3	H9	111.339	C2	C5	H14	110.136
C2	C5	H15	113.169	C3	C2	C5	104.690
C3	C2	H6	109.985	C3	C2	H7	112.815
C3	C4	H10	110.029	C3	C4	H11	112.571
C4	C1	C5	103.735	C4	C1	H12	112.872
C4	C1	H13	110.165	C4	C3	H8	110.411
C4	C3	H9	112.037	C5	C1	H12	113.476
C5	C1	H13	109.370	C5	C2	H6	109.192
C5	C2	H7	113.201	H6	C2	H7	106.939
H8	C3	H9	106.474	H10	C4	H11	106.626
H12	C1	H13	107.200	H14	C5	H15	107.373

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3LYPultrafine/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	-0.264
2	C	-0.265
3	C	-0.269
4	C	-0.268
5	C	-0.264
6	H	0.133
7	H	0.132
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.134
12	H	0.132
13	H	0.132
14	H	0.131
15	H	0.132

	x	y	z	Total
	-0.005	0.004	0.001	0.006
CHELPG
AIM
ESP

	x	y	z
x	7.687	0.007	-0.002
y	0.007	7.687	0.007
z	-0.002	0.007	7.013

<r²>	116.043
(<r²>)^1/2	10.772

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)