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	hartrees
Energy at 0K	-271.626327
Energy at 298.15K	-271.638377
Nuclear repulsion energy	255.170092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3622	16.53
2	A	3160	3000	64.87
3	A	3148	2989	15.66
4	A	3134	2975	5.08
5	A	3128	2970	41.57
6	A	3105	2947	34.16
7	A	3093	2936	27.11
8	A	3086	2930	22.88
9	A	3077	2921	30.72
10	A	3000	2847	54.49
11	A	1550	1471	2.76
12	A	1524	1446	5.41
13	A	1521	1444	2.40
14	A	1510	1433	0.85
15	A	1455	1382	3.88
16	A	1401	1330	36.73
17	A	1358	1289	0.07
18	A	1347	1279	1.39
19	A	1335	1268	9.41
20	A	1313	1247	7.47
21	A	1290	1225	18.86
22	A	1280	1215	3.05
23	A	1226	1164	26.71
24	A	1216	1154	0.21
25	A	1203	1142	2.58
26	A	1146	1088	63.07
27	A	1099	1043	33.18
28	A	1076	1021	4.63
29	A	998	947	0.88
30	A	985	935	8.15
31	A	970	920	2.87
32	A	917	870	0.08
33	A	903	857	0.08
34	A	827	786	1.00
35	A	774	735	1.86
36	A	616	584	0.59
37	A	540	513	5.94
38	A	464	441	7.59
39	A	358	340	20.18
40	A	298	282	113.55
41	A	183	173	1.03
42	A	34	33	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-2.181	1.281	-0.559
H2	-1.706	1.086	1.118
C3	-1.459	0.787	0.095
H4	-2.035	-1.071	-0.924
H5	-2.008	-1.203	0.820
C6	-1.491	-0.755	-0.031
H7	0.279	-1.415	-1.130
H8	0.195	-2.092	0.493
C9	-0.020	-1.201	-0.099
H10	0.271	2.149	0.187
H11	0.157	1.199	-1.303
C12	-0.016	1.176	-0.222
H13	0.767	0.073	1.453
C14	0.784	0.010	0.352
H15	2.595	0.675	0.196
O16	2.110	-0.099	-0.115

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7539	1.0918	2.3844	2.8465	2.2129	3.6940	4.2576	3.3225	2.7058	2.4544	2.1930	3.7673	3.3516	4.8733	4.5288
H2	1.7539		1.0942	2.9883	2.3278	2.1805	3.9048	3.7554	3.0907	2.4302	3.0566	2.1578	2.6925	2.8177	4.4178	4.1810
C3	1.0918	1.0942		2.1963	2.1886	1.5476	3.0613	3.3444	2.4619	2.2035	2.1755	1.5269	2.7031	2.3873	4.0570	3.6830
H4	2.3844	2.9883	2.1963		1.7496	1.0920	2.3492	2.8325	2.1814	4.1138	3.1785	3.1012	3.8479	3.2781	5.0740	4.3339
H5	2.8465	2.3278	2.1886	1.7496		1.0924	3.0133	2.3979	2.1904	4.1029	3.8685	3.2726	3.1184	3.0797	5.0105	4.3646
C6	2.2129	2.1805	1.5476	1.0920	1.0924		2.1860	2.2152	1.5391	3.4040	2.8550	2.4369	2.8258	2.4309	4.3355	3.6615
H7	3.6940	3.9048	3.0613	2.3492	3.0133	2.1860		1.7603	1.0943	3.7998	2.6228	2.7612	3.0200	2.1175	3.3896	2.4727
H8	4.2576	3.7554	3.3444	2.8325	2.3979	2.2152	1.7603		1.0915	4.2533	3.7496	3.3518	2.4364	2.1881	3.6751	2.8303
C9	3.3225	3.0907	2.4619	2.1814	2.1904	1.5391	1.0943	1.0915		3.3750	2.6907	2.3797	2.1563	1.5223	3.2318	2.3982
H10	2.7058	2.4302	2.2035	4.1138	4.1029	3.4040	3.7998	4.2533	3.3750		1.7705	1.0942	2.4820	2.2058	2.7527	2.9200
H11	2.4544	3.0566	2.1755	3.1785	3.8685	2.8550	2.6228	3.7496	2.6907	1.7705		1.0954	3.0388	2.1324	2.9103	2.6289
C12	2.1930	2.1578	1.5269	3.1012	3.2726	2.4369	2.7612	3.3518	2.3797	1.0942	1.0954		2.1523	1.5257	2.6920	2.4813
H13	3.7673	2.6925	2.7031	3.8479	3.1184	2.8258	3.0200	2.4364	2.1563	2.4820	3.0388	2.1523		1.1020	2.2990	2.0714
C14	3.3516	2.8177	2.3873	3.2781	3.0797	2.4309	2.1175	2.1881	1.5223	2.2058	2.1324	1.5257	1.1020		1.9358	1.4103
H15	4.8733	4.4178	4.0570	5.0740	5.0105	4.3355	3.3896	3.6751	3.2318	2.7527	2.9103	2.6920	2.2990	1.9358		0.9646
O16	4.5288	4.1810	3.6830	4.3339	4.3646	3.6615	2.4727	2.8303	2.3982	2.9200	2.6289	2.4813	2.0714	1.4103	0.9646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.711	H1	C3	C6	112.808
H1	C3	C12	112.688	H2	C3	C6	110.071
H2	C3	C12	109.722	C3	C6	H4	111.449
C3	C6	H5	110.818	C3	C6	C9	105.800
C3	C12	H10	113.402	C3	C12	H11	111.052
C3	C12	C14	102.900	H4	C6	H5	106.438
H4	C6	C9	110.861	H5	C6	C9	111.563
C6	C3	C12	104.862	C6	C9	H7	111.093
C6	C9	H8	113.635	C6	C9	C14	105.131
H7	C9	H8	107.287	H7	C9	C14	106.911
H8	C9	C14	112.637	C9	C14	C12	102.656
C9	C14	H13	109.460	C9	C14	O16	109.668
H10	C12	H11	107.921	H10	C12	C14	113.674
H11	C12	C14	107.755	C12	C14	H13	108.915
C12	C14	O16	115.312	H13	C14	O16	110.481
C14	O16	H15	107.722

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B1B95/6-31G*

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	0.163
2	H	0.159
3	C	-0.323
4	H	0.164
5	H	0.161
6	C	-0.322
7	H	0.173
8	H	0.166
9	C	-0.322
10	H	0.149
11	H	0.166
12	C	-0.337
13	H	0.131
14	C	0.107
15	H	0.402
16	O	-0.637

	x	y	z	Total
	-0.533	1.213	0.780	1.538
CHELPG
AIM
ESP

	x	y	z
x	8.478	0.212	-0.020
y	0.212	8.001	0.088
z	-0.020	0.088	7.175

<r²>	164.374
(<r²>)^1/2	12.821

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)