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	hartrees
Energy at 0K	-195.496986
Energy at 298.15K	-195.508593
HF Energy	-195.496986
Nuclear repulsion energy	186.071903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3025	80.43
2	A	3118	3008	10.53
3	A	3115	3006	19.33
4	A	3109	3000	11.42
5	A	3101	2992	29.80
6	A	3082	2974	43.24
7	A	3065	2958	37.73
8	A	3065	2958	0.97
9	A	3056	2949	28.88
10	A	3052	2945	17.66
11	A	1574	1519	0.26
12	A	1552	1498	7.27
13	A	1550	1496	3.46
14	A	1546	1492	4.70
15	A	1541	1487	0.66
16	A	1376	1328	0.23
17	A	1376	1327	0.13
18	A	1369	1321	0.32
19	A	1355	1308	0.46
20	A	1351	1304	1.39
21	A	1318	1272	1.45
22	A	1273	1228	0.13
23	A	1249	1205	0.61
24	A	1233	1189	0.26
25	A	1188	1147	0.00
26	A	1045	1009	0.10
27	A	1043	1007	0.05
28	A	1027	991	0.84
29	A	1002	966	1.54
30	A	900	868	2.39
31	A	893	861	2.69
32	A	873	842	0.94
33	A	871	841	0.88
34	A	831	802	0.22
35	A	779	752	1.61
36	A	629	607	0.18
37	A	558	539	2.02
38	A	266	256	0.00
39	A	13	13	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.067	-0.684	0.261
C2	-0.430	1.228	0.136
C3	-1.318	-0.062	0.009
C4	-0.315	-1.258	-0.154
C5	1.006	0.776	-0.252
H6	-0.430	1.576	1.175
H7	-0.794	2.043	-0.496
H8	-1.985	0.002	-0.854
H9	-1.935	-0.191	0.903
H10	-0.274	-1.566	-1.205
H11	-0.605	-2.125	0.446
H12	1.902	-1.252	-0.162
H13	1.161	-0.684	1.354
H14	1.119	0.783	-1.343
H15	1.780	1.416	0.183

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4318	2.4774	1.5529	1.5484	2.8610	3.3876	3.3216	3.1102	2.1734	2.2156	1.0943	1.0973	2.1742	2.2189
C2	2.4318		1.5709	2.5052	1.5546	1.0957	1.0938	2.2139	2.2060	3.1025	3.3721	3.4173	2.7694	2.1875	2.2184
C3	2.4774	1.5709		1.5689	2.4836	2.1977	2.2272	1.0938	1.0940	2.1960	2.2259	3.4367	2.8874	2.9119	3.4362
C4	1.5529	2.5052	1.5689		2.4269	3.1319	3.3530	2.2067	2.2094	1.0959	1.0936	2.2171	2.1865	2.7633	3.4132
C5	1.5484	1.5546	2.4836	2.4269		2.1763	2.2151	3.1477	3.3043	2.8335	3.3910	2.2189	2.1754	1.0973	1.0945
H6	2.8610	1.0957	2.1977	3.1319	2.1763		1.7728	3.0023	2.3371	3.9441	3.7766	3.9014	2.7694	3.0607	2.4271
H7	3.3876	1.0938	2.2272	3.3530	2.2151	1.7728		2.3897	2.8719	3.7141	4.2776	4.2709	3.8316	2.4425	2.7352
H8	3.3216	2.2139	1.0938	2.2067	3.1477	3.0023	2.3897		1.7686	2.3471	2.8499	4.1432	3.9047	3.2379	4.1534
H9	3.1102	2.2060	1.0940	2.2094	3.3043	2.3371	2.8719	1.7686		3.0153	2.3920	4.1215	3.1678	3.9143	4.1112
H10	2.1734	3.1025	2.1960	1.0959	2.8335	3.9441	3.7141	2.3471	3.0153		1.7737	2.4337	3.0632	2.7342	3.8774
H11	2.2156	3.3721	2.2259	1.0936	3.3910	3.7766	4.2776	2.8499	2.3920	1.7737		2.7237	2.4541	3.8250	4.2776
H12	1.0943	3.4173	3.4367	2.2171	2.2189	3.9014	4.2709	4.1432	4.1215	2.4337	2.7237		1.7800	2.4801	2.6928
H13	1.0973	2.7694	2.8874	2.1865	2.1754	2.7694	3.8316	3.9047	3.1678	3.0632	2.4541	1.7800		3.0704	2.4823
H14	2.1742	2.1875	2.9119	2.7633	1.0973	3.0607	2.4425	3.2379	3.9143	2.7342	3.8250	2.4801	3.0704		1.7798
H15	2.2189	2.2184	3.4362	3.4132	1.0945	2.4271	2.7352	4.1534	4.1112	3.8774	4.2776	2.6928	2.4823	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.041	C1	C4	H10	109.056
C1	C4	H11	112.533	C1	C5	C2	103.202
C1	C5	H14	109.340	C1	C5	H15	113.066
C2	C3	C4	105.861	C2	C3	H8	111.106
C2	C3	H9	110.472	C2	C5	H14	109.954
C2	C5	H15	112.578	C3	C2	C5	105.239
C3	C2	H6	109.724	C3	C2	H7	112.161
C3	C4	H10	109.720	C3	C4	H11	112.211
C4	C1	C5	102.986	C4	C1	H12	112.608
C4	C1	H13	109.991	C4	C3	H8	110.675
C4	C3	H9	110.874	C5	C1	H12	113.075
C5	C1	H13	109.438	C5	C2	H6	109.181
C5	C2	H7	112.352	H6	C2	H7	108.133
H8	C3	H9	107.882	H10	C4	H11	108.217
H12	C1	H13	108.623	H14	C5	H15	108.586

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3LYP/3-21G

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	-0.373
2	C	-0.373
3	C	-0.373
4	C	-0.373
5	C	-0.373
6	H	0.189
7	H	0.185
8	H	0.189
9	H	0.189
10	H	0.189
11	H	0.185
12	H	0.183
13	H	0.186
14	H	0.186
15	H	0.183

	x	y	z	Total
	-0.002	-0.000	0.001	0.002
CHELPG
AIM
ESP	-0.021	0.005	0.001	0.021

	x	y	z
x	7.296	-0.000	-0.000
y	-0.000	7.301	0.005
z	-0.000	0.005	6.677

<r²>	116.962
(<r²>)^1/2	10.815

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)