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	hartrees
Energy at 0K	-271.870930
Energy at 298.15K	-271.882954
Nuclear repulsion energy	253.888469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3841	3714	27.10
2	A	3095	2993	70.30
3	A	3081	2979	16.34
4	A	3067	2966	12.78
5	A	3064	2963	40.96
6	A	3050	2949	39.82
7	A	3039	2939	26.43
8	A	3025	2925	24.25
9	A	3021	2921	28.54
10	A	2960	2862	40.17
11	A	1523	1473	3.09
12	A	1501	1451	5.55
13	A	1498	1449	2.43
14	A	1491	1442	1.61
15	A	1419	1372	4.54
16	A	1374	1328	21.24
17	A	1338	1294	0.09
18	A	1331	1287	3.48
19	A	1317	1273	4.67
20	A	1300	1257	5.88
21	A	1277	1235	1.21
22	A	1261	1219	19.00
23	A	1208	1168	5.15
24	A	1197	1158	11.22
25	A	1187	1148	8.84
26	A	1089	1053	64.87
27	A	1070	1035	36.75
28	A	1035	1001	8.41
29	A	992	960	0.36
30	A	967	935	8.55
31	A	947	916	6.07
32	A	891	861	0.07
33	A	875	846	0.11
34	A	815	788	1.53
35	A	774	748	1.01
36	A	619	599	0.42
37	A	538	521	5.67
38	A	469	454	6.56
39	A	360	348	10.46
40	A	269	260	108.27
41	A	184	178	1.10
42	A	35	34	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	2.193	-1.298	-0.530
H2	1.711	-1.052	1.135
C3	1.469	-0.788	0.104
H4	1.974	1.030	-1.015
H5	2.083	1.229	0.717
C6	1.500	0.756	-0.073
H7	-0.312	1.513	-1.050
H8	-0.157	2.062	0.609
C9	0.020	1.216	-0.054
H10	-0.261	-2.153	0.217
H11	-0.147	-1.234	-1.288
C12	0.022	-1.188	-0.209
H13	-0.819	-0.094	1.451
C14	-0.790	-0.017	0.356
H15	-2.638	-0.650	0.167
O16	-2.118	0.096	-0.145

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7514	1.0897	2.3883	2.8198	2.2153	3.8009	4.2557	3.3570	2.7044	2.4610	2.1981	3.8006	3.3655	4.9239	4.5477
H2	1.7514		1.0922	3.0051	2.3483	2.1847	3.9304	3.6693	3.0688	2.4384	3.0594	2.1632	2.7234	2.8172	4.4736	4.1980
C3	1.0897	1.0922		2.1938	2.1952	1.5539	3.1297	3.3195	2.4775	2.2066	2.1789	1.5336	2.7436	2.4000	4.1093	3.7027
H4	2.3883	3.0051	2.1938		1.7472	1.0899	2.3363	2.8711	2.1851	4.0800	3.1148	3.0632	3.8916	3.2582	5.0485	4.2868
H5	2.8198	2.3483	2.1952	1.7472		1.0898	2.9899	2.3924	2.2020	4.1449	3.8808	3.3086	3.2725	3.1526	5.1105	4.4361
C6	2.2153	2.1847	1.5539	1.0899	1.0898		2.1934	2.2174	1.5497	3.4127	2.8550	2.4460	2.9019	2.4549	4.3766	3.6788
H7	3.8009	3.9304	3.1297	2.3363	2.9899	2.1934		1.7548	1.0914	3.8790	2.7625	2.8487	3.0157	2.1321	3.4013	2.4679
H8	4.2557	3.6693	3.3195	2.8711	2.3924	2.2174	1.7548		1.0893	4.2346	3.8035	3.3563	2.4077	2.1884	3.7021	2.8781
C9	3.3570	3.0688	2.4775	2.1851	2.2020	1.5497	1.0914	1.0893		3.3917	2.7490	2.4093	2.1646	1.5316	3.2553	2.4162
H10	2.7044	2.4384	2.2066	4.0800	4.1449	3.4127	3.8790	4.2346	3.3917		1.7666	1.0917	2.4638	2.2047	2.8125	2.9390
H11	2.4610	3.0594	2.1789	3.1148	3.8808	2.8550	2.7625	3.8035	2.7490	1.7666		1.0934	3.0413	2.1437	2.9430	2.6383
C12	2.1981	2.1632	1.5336	3.0632	3.3086	2.4460	2.8487	3.3563	2.4093	1.0917	1.0934		2.1576	1.5325	2.7392	2.4965
H13	3.8006	2.7234	2.7436	3.8916	3.2725	2.9019	3.0157	2.4077	2.1646	2.4638	3.0413	2.1576		1.0983	2.2945	2.0668
C14	3.3655	2.8172	2.4000	3.2582	3.1526	2.4549	2.1321	2.1884	1.5316	2.2047	2.1437	1.5325	1.0983		1.9619	1.4238
H15	4.9239	4.4736	4.1093	5.0485	5.1105	4.3766	3.4013	3.7021	3.2553	2.8125	2.9430	2.7392	2.2945	1.9619		0.9608
O16	4.5477	4.1980	3.7027	4.2868	4.4361	3.6788	2.4679	2.8781	2.4162	2.9390	2.6383	2.4965	2.0668	1.4238	0.9608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.780	H1	C3	C6	112.676
H1	C3	C12	112.748	H2	C3	C6	110.079
H2	C3	C12	109.795	C3	C6	H4	110.931
C3	C6	H5	111.053	C3	C6	C9	105.930
C3	C12	H10	113.313	C3	C12	H11	110.969
C3	C12	C14	103.028	H4	C6	H5	106.559
H4	C6	C9	110.544	H5	C6	C9	111.899
C6	C3	C12	104.785	C6	C9	H7	111.109
C6	C9	H8	113.176	C6	C9	C14	105.630
H7	C9	H8	107.160	H7	C9	C14	107.559
H8	C9	C14	112.124	C9	C14	C12	103.684
C9	C14	H13	109.685	C9	C14	O16	109.626
H10	C12	H11	107.895	H10	C12	C14	113.242
H11	C12	C14	108.289	C12	C14	H13	109.086
C12	C14	O16	115.178	H13	C14	O16	109.387
C14	O16	H15	109.169

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.136
2	H	0.160
3	C	-0.311
4	H	0.149
5	H	0.148
6	C	-0.335
7	H	0.157
8	H	0.136
9	C	-0.274
10	H	0.126
11	H	0.162
12	C	-0.288
13	H	0.143
14	C	0.326
15	H	0.224
16	O	-0.659

	x	y	z	Total
	0.692	-1.153	0.854	1.593
CHELPG
AIM
ESP

	x	y	z
x	10.343	0.115	0.042
y	0.115	9.668	-0.026
z	0.042	-0.026	8.362

<r²>	166.894
(<r²>)^1/2	12.919

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)