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	hartrees
Energy at 0K	-196.276359
Energy at 298.15K	-196.287810
HF Energy	-196.276359
Nuclear repulsion energy	186.402850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3027	82.94
2	A	3032	3014	13.37
3	A	3028	3011	26.69
4	A	3025	3008	17.37
5	A	3017	2999	29.72
6	A	2991	2973	46.62
7	A	2974	2957	51.67
8	A	2973	2956	0.21
9	A	2963	2946	37.38
10	A	2958	2941	18.24
11	A	1444	1435	0.05
12	A	1416	1407	3.61
13	A	1415	1407	2.45
14	A	1410	1401	3.72
15	A	1403	1395	0.14
16	A	1294	1286	0.82
17	A	1291	1283	0.91
18	A	1289	1282	0.00
19	A	1269	1261	0.41
20	A	1242	1234	0.02
21	A	1231	1224	0.87
22	A	1186	1179	0.10
23	A	1179	1173	0.43
24	A	1155	1148	0.15
25	A	1138	1131	0.02
26	A	1036	1030	0.04
27	A	1020	1014	0.01
28	A	964	958	0.29
29	A	936	930	0.95
30	A	905	899	1.34
31	A	892	887	1.45
32	A	880	875	0.78
33	A	848	843	0.83
34	A	797	793	0.14
35	A	738	734	0.91
36	A	599	595	0.16
37	A	530	527	1.88
38	A	269	267	0.01
39	A	17	17	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.030	0.725	-0.254
C2	-0.370	-1.234	-0.143
C3	-1.308	-0.000	0.001
C4	-0.370	1.234	0.142
C5	1.030	-0.724	0.255
H6	-0.349	-1.574	-1.200
H7	-0.701	-2.101	0.463
H8	-1.972	-0.095	0.884
H9	-1.975	0.094	-0.880
H10	-0.351	1.577	1.198
H11	-0.702	2.099	-0.467
H12	1.852	1.342	0.161
H13	1.141	0.730	-1.361
H14	1.139	-0.729	1.362
H15	1.852	-1.341	-0.159

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4096	2.4610	1.5415	1.5359	2.8426	3.3899	3.3130	3.1331	2.1776	2.2207	1.1088	1.1127	2.1772	2.2258
C2	2.4096		1.5568	2.4845	1.5414	1.1109	1.1083	2.2178	2.2097	3.1149	3.3650	3.4150	2.7607	2.1904	2.2247
C3	2.4610	1.5568		1.5569	2.4606	2.2000	2.2345	1.1088	1.1088	2.2001	2.2346	3.4372	2.8960	2.8943	3.4372
C4	1.5415	2.4845	1.5569		2.4100	3.1128	3.3663	2.2096	2.2182	1.1108	1.1083	2.2248	2.1905	2.7611	3.4153
C5	1.5359	1.5414	2.4606	2.4100		2.1774	2.2208	3.1304	3.3143	2.8446	3.3896	2.2259	2.1770	1.1127	1.1088
H6	2.8426	1.1109	2.2000	3.1128	2.1774		1.7800	3.0275	2.3511	3.9605	3.7622	3.8988	2.7483	3.0816	2.4464
H7	3.3899	1.1083	2.2345	3.3663	2.2208	1.7800		2.4110	2.8709	3.7668	4.3011	4.2963	3.8382	2.4648	2.7357
H8	3.3130	2.2178	1.1088	2.2096	3.1304	3.0275	2.4110		1.7745	2.3503	2.8725	4.1482	3.9257	3.2109	4.1552
H9	3.1331	2.2097	1.1088	2.2182	3.3143	2.3511	2.8709	1.7745		3.0266	2.4108	4.1576	3.2161	3.9250	4.1506
H10	2.1776	3.1149	2.2001	1.1108	2.8446	3.9605	3.7668	2.3503	3.0266		1.7799	2.4459	3.0814	2.7510	3.9006
H11	2.2207	3.3650	2.2346	1.1083	3.3896	3.7622	4.3011	2.8725	2.4108	1.7799		2.7365	2.4639	3.8387	4.2958
H12	1.1088	3.4150	3.4372	2.2248	2.2259	3.8988	4.2963	4.1482	4.1576	2.4459	2.7365		1.7882	2.4983	2.7022
H13	1.1127	2.7607	2.8960	2.1905	2.1770	2.7483	3.8382	3.9257	3.2161	3.0814	2.4639	1.7882		3.0899	2.4981
H14	2.1772	2.1904	2.8943	2.7611	1.1127	3.0816	2.4648	3.2109	3.9250	2.7510	3.8387	2.4983	3.0899		1.7883
H15	2.2258	2.2247	3.4372	3.4153	1.1088	2.4464	2.7357	4.1552	4.1506	3.9006	4.2958	2.7022	2.4981	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.175	C1	C4	H10	109.297
C1	C4	H11	112.851	C1	C5	C2	103.077
C1	C5	H14	109.532	C1	C5	H15	113.639
C2	C3	C4	105.864	C2	C3	H8	111.510
C2	C3	H9	110.870	C2	C5	H14	110.191
C2	C5	H15	113.157	C3	C2	C5	105.160
C3	C2	H6	109.991	C3	C2	H7	112.870
C3	C4	H10	109.992	C3	C4	H11	112.865
C4	C1	C5	103.092	C4	C1	H12	113.152
C4	C1	H13	110.191	C4	C3	H8	110.855
C4	C3	H9	111.530	C5	C1	H12	113.642
C5	C1	H13	109.522	C5	C2	H6	109.286
C5	C2	H7	112.867	H6	C2	H7	106.663
H8	C3	H9	106.303	H10	C4	H11	106.657
H12	C1	H13	107.213	H14	C5	H15	107.215

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: PBEPBE/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	-0.034
2	C	-0.034
3	C	-0.029
4	C	-0.034
5	C	-0.034
6	H	0.022
7	H	0.011
8	H	0.019
9	H	0.019
10	H	0.022
11	H	0.011
12	H	0.011
13	H	0.021
14	H	0.021
15	H	0.011

	x	y	z	Total
	0.012	-0.000	0.000	0.012
CHELPG
AIM
ESP

	x	y	z
x	8.517	0.000	0.000
y	0.000	8.534	0.007
z	0.000	0.007	7.602

<r²>	116.726
(<r²>)^1/2	10.804

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)