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	hartrees
Energy at 0K	-195.453870
Energy at 298.15K	-195.465561
HF Energy	-195.453870
Nuclear repulsion energy	186.877821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3021	66.94
2	A	3148	3005	11.68
3	A	3147	3004	16.12
4	A	3140	2997	8.78
5	A	3131	2989	21.84
6	A	3106	2965	36.73
7	A	3090	2950	25.42
8	A	3088	2948	14.23
9	A	3083	2943	27.03
10	A	3079	2940	17.84
11	A	1574	1502	0.52
12	A	1549	1478	10.32
13	A	1547	1477	6.14
14	A	1543	1473	7.53
15	A	1537	1467	0.97
16	A	1381	1318	0.98
17	A	1379	1317	1.43
18	A	1374	1312	0.68
19	A	1360	1298	2.99
20	A	1357	1295	0.03
21	A	1327	1266	1.97
22	A	1280	1222	0.11
23	A	1254	1197	0.63
24	A	1239	1183	0.34
25	A	1198	1143	0.02
26	A	1066	1018	0.05
27	A	1064	1016	0.03
28	A	1036	989	1.30
29	A	1005	959	2.03
30	A	920	878	2.90
31	A	915	873	3.43
32	A	892	851	1.11
33	A	886	846	1.54
34	A	841	803	0.47
35	A	783	747	2.27
36	A	632	603	0.24
37	A	557	532	2.58
38	A	272	260	0.00
39	A	33	32	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	-0.918	0.267
C2	-0.115	1.289	0.132
C3	-1.285	0.259	0.015
C4	-0.608	-1.135	-0.162
C5	1.159	0.501	-0.253
H6	-0.026	1.633	1.168
H7	-0.271	2.165	-0.505
H8	-1.931	0.488	-0.837
H9	-1.902	0.278	0.919
H10	-0.631	-1.426	-1.218
H11	-1.107	-1.915	0.420
H12	1.535	-1.677	-0.139
H13	0.935	-0.929	1.362
H14	1.266	0.471	-1.344
H15	2.067	0.935	0.175

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4172	2.4596	1.5443	1.5410	2.8468	3.3733	3.3141	3.0792	2.1644	2.2099	1.0938	1.0970	2.1664	2.2137
C2	2.4172		1.5630	2.4912	1.5471	1.0953	1.0933	2.2080	2.1982	3.0756	3.3669	3.4053	2.7456	2.1804	2.2113
C3	2.4596	1.5630		1.5599	2.4705	2.1907	2.2203	1.0935	1.0938	2.1882	2.2190	3.4241	2.8552	2.8981	3.4231
C4	1.5443	2.4912	1.5599		2.4097	3.1251	3.3345	2.2001	2.1996	1.0957	1.0934	2.2104	2.1778	2.7365	3.3990
C5	1.5410	1.5471	2.4705	2.4097		2.1691	2.2082	3.1443	3.2848	2.8012	3.3799	2.2131	2.1686	1.0969	1.0937
H6	2.8468	1.0953	2.1907	3.1251	2.1691		1.7723	2.9926	2.3266	3.9258	3.7837	3.8858	2.7432	3.0543	2.4195
H7	3.3733	1.0933	2.2203	3.3345	2.2082	1.7723		2.3823	2.8711	3.6782	4.2661	4.2607	3.8092	2.4357	2.7277
H8	3.3141	2.2080	1.0935	2.2001	3.1443	2.9926	2.3823		1.7682	2.3448	2.8346	4.1455	3.8799	3.2362	4.1479
H9	3.0792	2.1982	1.0938	2.1996	3.2848	2.3266	2.8711	1.7682		3.0140	2.3862	4.0929	3.1146	3.8972	4.0906
H10	2.1644	3.0756	2.1882	1.0957	2.8012	3.9258	3.6782	2.3448	3.0140		1.7740	2.4326	3.0580	2.6853	3.8460
H11	2.2099	3.3669	2.2190	1.0934	3.3799	3.7837	4.2661	2.8346	2.3862	1.7740		2.7103	2.4550	3.7993	4.2726
H12	1.0938	3.4053	3.4241	2.2104	2.2131	3.8858	4.2607	4.1455	4.0929	2.4326	2.7103		1.7805	2.4782	2.6841
H13	1.0970	2.7456	2.8552	2.1778	2.1686	2.7432	3.8092	3.8799	3.1146	3.0580	2.4550	1.7805		3.0648	2.4828
H14	2.1664	2.1804	2.8981	2.7365	1.0969	3.0543	2.4357	3.2362	3.8972	2.6853	3.7993	2.4782	3.0648		1.7795
H15	2.2137	2.2113	3.4231	3.3990	1.0937	2.4195	2.7277	4.1479	4.0906	3.8460	4.2726	2.6841	2.4828	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	104.808	C1	C4	H10	108.951
C1	C4	H11	112.698	C1	C5	C2	103.029
C1	C5	H14	109.266	C1	C5	H15	113.234
C2	C3	C4	105.825	C2	C3	H8	111.207
C2	C3	H9	110.420	C2	C5	H14	109.942
C2	C5	H15	112.591	C3	C2	C5	105.189
C3	C2	H6	109.739	C3	C2	H7	112.203
C3	C4	H10	109.730	C3	C4	H11	112.312
C4	C1	C5	102.710	C4	C1	H12	112.718
C4	C1	H13	109.926	C4	C3	H8	110.793
C4	C3	H9	110.744	C5	C1	H12	113.182
C5	C1	H13	109.434	C5	C2	H6	109.153
C5	C2	H7	112.364	H6	C2	H7	108.141
H8	C3	H9	107.880	H10	C4	H11	108.265
H12	C1	H13	108.730	H14	C5	H15	108.649

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: mPW1PW91/3-21G

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	-0.432
2	C	-0.430
3	C	-0.429
4	C	-0.431
5	C	-0.431
6	H	0.217
7	H	0.215
8	H	0.217
9	H	0.218
10	H	0.217
11	H	0.214
12	H	0.213
13	H	0.215
14	H	0.215
15	H	0.213

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

	x	y	z
x	7.256	0.003	0.001
y	0.003	7.258	0.004
z	0.001	0.004	6.643

<r²>	115.861
(<r²>)^1/2	10.764

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)