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	hartrees
Energy at 0K	-271.829682
Energy at 298.15K	-271.841727
Nuclear repulsion energy	253.554403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3657	8.59
2	A	3103	2998	96.46
3	A	3089	2985	20.82
4	A	3074	2970	9.14
5	A	3069	2966	56.12
6	A	3057	2954	41.61
7	A	3046	2944	34.32
8	A	3034	2932	23.38
9	A	3029	2927	38.66
10	A	2959	2859	56.85
11	A	1538	1486	3.12
12	A	1514	1463	6.11
13	A	1511	1460	2.70
14	A	1502	1451	1.43
15	A	1444	1395	2.45
16	A	1386	1339	31.95
17	A	1348	1302	0.09
18	A	1339	1294	6.09
19	A	1327	1282	6.10
20	A	1311	1267	6.19
21	A	1285	1242	14.35
22	A	1276	1233	10.15
23	A	1218	1177	18.15
24	A	1209	1168	4.05
25	A	1198	1158	6.92
26	A	1098	1061	62.26
27	A	1080	1043	35.51
28	A	1045	1010	5.07
29	A	997	964	1.14
30	A	977	944	6.85
31	A	953	921	8.15
32	A	896	866	0.06
33	A	877	848	0.17
34	A	819	792	1.40
35	A	773	747	1.61
36	A	626	605	0.52
37	A	541	522	5.54
38	A	472	456	8.90
39	A	359	347	23.18
40	A	302	292	118.76
41	A	179	173	0.88
42	A	27	26	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.184	1.283	-0.583
H2	-1.751	1.082	1.103
C3	-1.475	0.789	0.085
H4	-2.010	-1.070	-0.968
H5	-2.051	-1.218	0.775
C6	-1.500	-0.762	-0.052
H7	0.304	-1.474	-1.084
H8	0.179	-2.083	0.560
C9	-0.017	-1.214	-0.071
H10	0.258	2.155	0.241
H11	0.172	1.250	-1.276
C12	-0.019	1.191	-0.199
H13	0.813	0.078	1.459
C14	0.792	0.013	0.359
H15	2.627	0.659	0.176
O16	2.119	-0.096	-0.142

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7529	1.0924	2.3903	2.8485	2.2207	3.7474	4.2685	3.3450	2.7209	2.4556	2.2009	3.8216	3.3705	4.9106	4.5400
H2	1.7529		1.0948	2.9983	2.3427	2.1911	3.9428	3.7470	3.1076	2.4351	3.0640	2.1698	2.7766	2.8578	4.4956	4.2332
C3	1.0924	1.0948		2.2031	2.1989	1.5579	3.1075	3.3484	2.4822	2.2115	2.1857	1.5368	2.7618	2.4122	4.1052	3.7085
H4	2.3903	2.9983	2.2031		1.7492	1.0926	2.3527	2.8560	2.1902	4.1239	3.2001	3.1097	3.8964	3.2848	5.0800	4.3227
H5	2.8485	2.3427	2.1989	1.7492		1.0928	3.0109	2.4015	2.2020	4.1215	3.9032	3.2980	3.2169	3.1255	5.0758	4.4146
C6	2.2207	2.1911	1.5579	1.0926	1.0928		2.1971	2.2226	1.5500	3.4183	2.8884	2.4556	2.8881	2.4546	4.3711	3.6813
H7	3.7474	3.9428	3.1075	2.3527	3.0109	2.1971		1.7578	1.0942	3.8635	2.7345	2.8269	3.0228	2.1289	3.3961	2.4661
H8	4.2685	3.7470	3.3484	2.8560	2.4015	2.2226	1.7578		1.0921	4.2502	3.8057	3.3665	2.4249	2.1925	3.6956	2.8648
C9	3.3450	3.1076	2.4822	2.1902	2.2020	1.5500	1.0942	1.0921		3.3941	2.7496	2.4082	2.1682	1.5314	3.2501	2.4128
H10	2.7209	2.4351	2.2115	4.1239	4.1215	3.4183	3.8635	4.2502	3.3941		1.7685	1.0949	2.4705	2.2108	2.8027	2.9453
H11	2.4556	3.0640	2.1857	3.2001	3.9032	2.8884	2.7345	3.8057	2.7496	1.7685		1.0959	3.0444	2.1430	2.9135	2.6249
C12	2.2009	2.1698	1.5368	3.1097	3.2980	2.4556	2.8269	3.3665	2.4082	1.0949	1.0959		2.1631	1.5356	2.7250	2.4960
H13	3.8216	2.7766	2.7618	3.8964	3.2169	2.8881	3.0228	2.4249	2.1682	2.4705	3.0444	2.1631		1.1021	2.2971	2.0743
C14	3.3705	2.8578	2.4122	3.2848	3.1255	2.4546	2.1289	2.1925	1.5314	2.2108	2.1430	1.5356	1.1021		1.9541	1.4228
H15	4.9106	4.4956	4.1052	5.0800	5.0758	4.3711	3.3961	3.6956	3.2501	2.8027	2.9135	2.7250	2.2971	1.9541		0.9636
O16	4.5400	4.2332	3.7085	4.3227	4.4146	3.6813	2.4661	2.8648	2.4128	2.9453	2.6249	2.4960	2.0743	1.4228	0.9636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.531	H1	C3	C6	112.658
H1	C3	C12	112.575	H2	C3	C6	110.153
H2	C3	C12	109.938	C3	C6	H4	111.235
C3	C6	H5	110.886	C3	C6	C9	106.011
C3	C12	H10	113.286	C3	C12	H11	111.133
C3	C12	C14	103.465	H4	C6	H5	106.334
H4	C6	C9	110.769	H5	C6	C9	111.691
C6	C3	C12	105.025	C6	C9	H7	111.215
C6	C9	H8	113.406	C6	C9	C14	105.607
H7	C9	H8	107.028	H7	C9	C14	107.175
H8	C9	C14	112.301	C9	C14	C12	103.476
C9	C14	H13	109.761	C9	C14	O16	109.460
H10	C12	H11	107.660	H10	C12	C14	113.317
H11	C12	C14	107.882	C12	C14	H13	109.081
C12	C14	O16	115.014	H13	C14	O16	109.824
C14	O16	H15	108.400

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3LYP/6-311G*

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	ESP
1	H	0.213	-0.005
2	H	0.204	-0.006
3	C	-0.425	0.083
4	H	0.211	0.048
5	H	0.207	0.042
6	C	-0.407	-0.176
7	H	0.218	0.050
8	H	0.212	0.008
9	C	-0.425	-0.014
10	H	0.196	0.010
11	H	0.206	0.056
12	C	-0.425	-0.167
13	H	0.174	-0.035
14	C	0.032	0.405
15	H	0.377	0.421
16	O	-0.567	-0.720

	x	y	z	Total
	-0.488	1.237	0.899	1.605
CHELPG
AIM
ESP	-0.533	1.213	0.882	1.592

	x	y	z
x	9.197	0.209	-0.010
y	0.209	8.734	0.085
z	-0.010	0.085	7.678

<r²>	167.090
(<r²>)^1/2	12.926

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)