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	hartrees
Energy at 0K	-271.424456
Energy at 298.15K	-271.436409
Nuclear repulsion energy	252.686285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3639	12.16
2	A	3050	3033	51.86
3	A	3036	3018	17.51
4	A	3024	3006	14.85
5	A	3021	3003	35.23
6	A	2996	2979	34.84
7	A	2984	2967	25.74
8	A	2970	2953	27.26
9	A	2963	2946	27.69
10	A	2868	2851	60.30
11	A	1441	1433	3.11
12	A	1415	1407	5.25
13	A	1413	1404	1.55
14	A	1404	1396	1.25
15	A	1374	1366	3.45
16	A	1321	1314	33.17
17	A	1285	1278	1.45
18	A	1269	1262	3.08
19	A	1262	1254	5.60
20	A	1239	1232	17.20
21	A	1227	1220	0.87
22	A	1212	1205	13.30
23	A	1165	1158	4.90
24	A	1150	1143	9.61
25	A	1143	1136	2.38
26	A	1081	1074	51.46
27	A	1052	1046	29.45
28	A	1025	1019	11.38
29	A	963	957	0.58
30	A	942	936	10.58
31	A	923	918	2.08
32	A	885	879	0.09
33	A	864	859	0.05
34	A	797	793	2.35
35	A	750	745	0.71
36	A	590	586	0.87
37	A	526	523	4.07
38	A	458	456	6.35
39	A	354	352	16.42
40	A	297	295	90.11
41	A	198	197	0.59
42	A	43	42	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	2.233	-1.329	-0.458
H2	1.675	-0.992	1.200
C3	1.470	-0.779	0.128
H4	1.887	0.969	-1.141
H5	2.168	1.273	0.585
C6	1.496	0.752	-0.126
H7	-0.371	1.591	-0.975
H8	-0.120	2.041	0.730
C9	0.019	1.223	-0.003
H10	-0.257	-2.182	0.194
H11	-0.129	-1.210	-1.312
C12	0.031	-1.190	-0.211
H13	-0.835	-0.137	1.479
C14	-0.800	-0.029	0.365
H15	-2.610	-0.697	0.110
O16	-2.117	0.101	-0.166

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7812	1.1080	2.4225	2.8038	2.2332	3.9465	4.2787	3.4092	2.7115	2.5146	2.2202	3.8195	3.4017	4.9169	4.5889
H2	1.7812		1.1116	3.0610	2.3982	2.1985	3.9480	3.5557	3.0161	2.4812	3.0996	2.1749	2.6661	2.7840	4.4304	4.1761
C3	1.1080	1.1116		2.1999	2.2149	1.5527	3.1975	3.2932	2.4764	2.2260	2.1947	1.5344	2.7483	2.4033	4.0808	3.7058
H4	2.4225	3.0610	2.1999		1.7749	1.1090	2.3475	2.9454	2.2009	4.0379	2.9734	2.9944	3.9364	3.2377	4.9553	4.2113
H5	2.8038	2.3982	2.2149	1.7749		1.1081	2.9972	2.4179	2.2282	4.2387	3.8781	3.3560	3.4357	3.2485	5.1894	4.5058
C6	2.2332	2.1985	1.5527	1.1090	1.1081		2.2157	2.2369	1.5544	3.4329	2.8105	2.4339	2.9665	2.4746	4.3601	3.6717
H7	3.9465	3.9480	3.1975	2.3475	2.9972	2.2157		1.7816	1.1098	3.9513	2.8315	2.9112	3.0372	2.1454	3.3795	2.4338
H8	4.2787	3.5557	3.2932	2.9454	2.4179	2.2369	1.7816		1.1073	4.2592	3.8394	3.3684	2.4117	2.2091	3.7522	2.9254
C9	3.4092	3.0161	2.4764	2.2009	2.2282	1.5544	1.1098	1.1073		3.4223	2.7671	2.4220	2.1862	1.5414	3.2577	2.4193
H10	2.7115	2.4812	2.2260	4.0379	4.2387	3.4329	3.9513	4.2592	3.4223		1.7966	1.1099	2.4839	2.2276	2.7837	2.9671
H11	2.5146	3.0996	2.1947	2.9734	3.8781	2.8105	2.8315	3.8394	2.7671	1.7966		1.1124	3.0728	2.1586	2.9051	2.6430
C12	2.2202	2.1749	1.5344	2.9944	3.3560	2.4339	2.9112	3.3684	2.4220	1.1099	1.1124		2.1719	1.5400	2.7056	2.5068
H13	3.8195	2.6661	2.7483	3.9364	3.4357	2.9665	3.0372	2.4117	2.1862	2.4839	3.0728	2.1719		1.1201	2.3104	2.0999
C14	3.4017	2.7840	2.4033	3.2377	3.2485	2.4746	2.1454	2.2091	1.5414	2.2276	2.1586	1.5400	1.1201		1.9454	1.4261
H15	4.9169	4.4304	4.0808	4.9553	5.1894	4.3601	3.3795	3.7522	3.2577	2.7837	2.9051	2.7056	2.3104	1.9454		0.9772
O16	4.5889	4.1761	3.7058	4.2113	4.5058	3.6717	2.4338	2.9254	2.4193	2.9671	2.6430	2.5068	2.0999	1.4261	0.9772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.740	H1	C3	C6	113.071
H1	C3	C12	113.336	H2	C3	C6	110.104
H2	C3	C12	109.522	C3	C6	H4	110.367
C3	C6	H5	111.602	C3	C6	C9	105.690
C3	C12	H10	113.688	C3	C12	H11	111.025
C3	C12	C14	102.832	H4	C6	H5	106.369
H4	C6	C9	110.330	H5	C6	C9	112.547
C6	C3	C12	104.070	C6	C9	H7	111.446
C6	C9	H8	113.292	C6	C9	C14	106.134
H7	C9	H8	106.944	H7	C9	C14	106.915
H8	C9	C14	111.989	C9	C14	C12	103.629
C9	C14	H13	109.438	C9	C14	O16	109.172
H10	C12	H11	107.889	H10	C12	C14	113.412
H11	C12	C14	107.851	C12	C14	H13	108.430
C12	C14	O16	115.324	H13	C14	O16	110.546
C14	O16	H15	106.599

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

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	H	0.013
2	H	0.022
3	C	-0.041
4	H	0.024
5	H	0.015
6	C	-0.033
7	H	0.027
8	H	0.017
9	C	0.012
10	H	0.004
11	H	0.020
12	C	-0.007
13	H	-0.006
14	C	0.028
15	H	0.135
16	O	-0.231

	x	y	z	Total
	0.321	-1.105	0.683	1.338
CHELPG
AIM
ESP

	x	y	z
x	9.400	0.236	-0.009
y	0.236	8.916	-0.075
z	-0.009	-0.075	7.891

<r²>	167.203
(<r²>)^1/2	12.931

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)