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	hartrees
Energy at 0K	-271.692896
Energy at 298.15K	-271.704952
Nuclear repulsion energy	251.847096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3498	2.50
2	A	3129	3010	75.69
3	A	3115	2997	32.53
4	A	3102	2984	10.10
5	A	3092	2974	32.19
6	A	3072	2955	17.91
7	A	3064	2947	46.56
8	A	3053	2937	34.90
9	A	3050	2934	22.99
10	A	2991	2877	50.39
11	A	1563	1504	2.17
12	A	1546	1488	6.15
13	A	1542	1484	2.37
14	A	1535	1477	2.30
15	A	1440	1385	3.56
16	A	1393	1340	15.48
17	A	1365	1313	2.52
18	A	1363	1311	0.23
19	A	1339	1288	1.95
20	A	1332	1281	2.51
21	A	1296	1246	13.33
22	A	1284	1236	3.35
23	A	1230	1183	9.21
24	A	1222	1176	6.03
25	A	1203	1157	15.71
26	A	1095	1054	1.86
27	A	1073	1032	45.08
28	A	1043	1003	54.09
29	A	1013	975	0.39
30	A	996	958	8.71
31	A	962	925	12.94
32	A	905	870	0.22
33	A	878	845	0.24
34	A	838	806	1.18
35	A	785	756	3.40
36	A	646	622	0.64
37	A	543	522	4.31
38	A	471	453	10.82
39	A	348	335	19.07
40	A	293	282	149.87
41	A	172	165	1.74
42	A	33	32	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	-2.159	1.244	-0.696
H2	-1.840	1.134	1.031
C3	-1.494	0.793	0.048
H4	-2.074	-1.138	-0.879
H5	-1.989	-1.190	0.875
C6	-1.506	-0.774	-0.016
H7	0.278	-1.410	-1.140
H8	0.204	-2.112	0.480
C9	-0.017	-1.213	-0.102
H10	0.240	2.154	0.305
H11	0.207	1.292	-1.245
C12	-0.018	1.202	-0.174
H13	0.808	0.043	1.474
C14	0.786	0.006	0.372
H15	2.684	0.648	0.190
O16	2.142	-0.094	-0.145

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7597	1.0948	2.3904	2.9019	2.2273	3.6307	4.2692	3.3126	2.7542	2.4296	2.2043	3.8664	3.3678	4.9594	4.5375
H2	1.7597		1.0970	2.9773	2.3336	2.2020	3.9586	3.8746	3.1796	2.4279	3.0654	2.1860	2.8971	2.9320	4.6272	4.3292
C3	1.0948	1.0970		2.2185	2.2047	1.5682	3.0664	3.3919	2.4946	2.2197	2.1941	1.5481	2.8093	2.4329	4.1830	3.7470
H4	2.3904	2.9773	2.2185		1.7575	1.0951	2.3817	2.8253	2.1995	4.1945	3.3524	3.1938	3.9027	3.3241	5.1930	4.4042
H5	2.9019	2.3336	2.2047	1.7575		1.0960	3.0411	2.4111	2.2007	4.0592	3.9343	3.2729	3.1142	3.0631	5.0682	4.3937
C6	2.2273	2.2020	1.5682	1.0951	1.0960		2.2022	2.2267	1.5542	3.4246	2.9518	2.4793	2.8705	2.4518	4.4297	3.7127
H7	3.6307	3.9586	3.0664	2.3817	3.0411	2.2022		1.7667	1.0968	3.8465	2.7053	2.8011	3.0368	2.1333	3.4340	2.4890
H8	4.2692	3.8746	3.3919	2.8253	2.4111	2.2267	1.7667		1.0940	4.2700	3.8161	3.3857	2.4486	2.1996	3.7222	2.8670
C9	3.3126	3.1796	2.4946	2.1995	2.2007	1.5542	1.0968	1.0940		3.4010	2.7620	2.4160	2.1770	1.5347	3.2930	2.4319
H10	2.7542	2.4279	2.2197	4.1945	4.0592	3.4246	3.8465	4.2700	3.4010		1.7743	1.0965	2.4790	2.2170	2.8734	2.9788
H11	2.4296	3.0654	2.1941	3.3524	3.9343	2.9518	2.7053	3.8161	2.7620	1.7743		1.0977	3.0517	2.1453	2.9341	2.6216
C12	2.2043	2.1860	1.5481	3.1938	3.2729	2.4793	2.8011	3.3857	2.4160	1.0965	1.0977		2.1776	1.5408	2.7821	2.5187
H13	3.8664	2.8971	2.8093	3.9027	3.1142	2.8705	3.0368	2.4486	2.1770	2.4790	3.0517	2.1776		1.1024	2.3531	2.1022
C14	3.3678	2.9320	2.4329	3.3241	3.0631	2.4518	2.1333	2.1996	1.5347	2.2170	2.1453	1.5408	1.1024		2.0124	1.4549
H15	4.9594	4.6272	4.1830	5.1930	5.0682	4.4297	3.4340	3.7222	3.2930	2.8734	2.9341	2.7821	2.3531	2.0124		0.9781
O16	4.5375	4.3292	3.7470	4.4042	4.3937	3.7127	2.4890	2.8670	2.4319	2.9788	2.6216	2.5187	2.1022	1.4549	0.9781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.802	H1	C3	C6	112.305
H1	C3	C12	111.889	H2	C3	C6	110.166
H2	C3	C12	110.302	C3	C6	H4	111.585
C3	C6	H5	110.440	C3	C6	C9	106.060
C3	C12	H10	113.027	C3	C12	H11	110.902
C3	C12	C14	103.928	H4	C6	H5	106.664
H4	C6	C9	111.061	H5	C6	C9	111.102
C6	C3	C12	105.425	C6	C9	H7	111.167
C6	C9	H8	113.321	C6	C9	C14	105.071
H7	C9	H8	107.496	H7	C9	C14	107.143
H8	C9	C14	112.521	C9	C14	C12	103.543
C9	C14	H13	110.208	C9	C14	O16	108.839
H10	C12	H11	107.925	H10	C12	C14	113.334
H11	C12	C14	107.609	C12	C14	H13	109.832
C12	C14	O16	114.415	H13	C14	O16	109.813
C14	O16	H15	110.063

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3LYP/6-31G

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	0.132
2	H	0.130
3	C	-0.260
4	H	0.133
5	H	0.130
6	C	-0.262
7	H	0.151
8	H	0.134
9	C	-0.245
10	H	0.119
11	H	0.143
12	C	-0.266
13	H	0.115
14	C	0.105
15	H	0.351
16	O	-0.611

	x	y	z	Total
	-0.726	1.328	1.023	1.826
CHELPG
AIM
ESP

	x	y	z
x	8.571	0.269	-0.020
y	0.269	7.898	0.126
z	-0.020	0.126	7.124

<r²>	168.857
(<r²>)^1/2	12.994

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)