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	hartrees
Energy at 0K	-271.697573
Energy at 298.15K	-271.709594
Nuclear repulsion energy	254.347475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3711	21.89
2	A	3126	3005	62.33
3	A	3113	2993	14.42
4	A	3100	2980	8.06
5	A	3094	2975	38.36
6	A	3072	2954	36.24
7	A	3060	2942	31.55
8	A	3051	2933	19.82
9	A	3043	2926	28.17
10	A	2959	2845	51.46
11	A	1514	1455	2.43
12	A	1489	1431	4.07
13	A	1487	1429	1.66
14	A	1478	1421	0.70
15	A	1432	1377	4.15
16	A	1378	1324	30.96
17	A	1335	1284	0.09
18	A	1325	1273	2.81
19	A	1313	1263	8.60
20	A	1294	1244	7.60
21	A	1271	1222	10.51
22	A	1263	1214	8.08
23	A	1206	1160	16.02
24	A	1200	1154	5.98
25	A	1189	1143	1.61
26	A	1125	1081	63.97
27	A	1082	1040	28.09
28	A	1057	1016	6.19
29	A	987	949	0.47
30	A	971	934	8.46
31	A	955	918	2.64
32	A	905	870	0.04
33	A	889	855	0.08
34	A	815	784	1.26
35	A	768	738	1.43
36	A	616	593	0.64
37	A	539	518	5.11
38	A	463	445	5.86
39	A	359	345	12.30
40	A	278	267	101.76
41	A	182	175	0.81
42	A	36	35	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	2.191	-1.295	-0.539
H2	1.706	-1.066	1.133
C3	1.463	-0.788	0.101
H4	2.000	1.047	-0.983
H5	2.058	1.220	0.758
C6	1.496	0.755	-0.057
H7	-0.301	1.476	-1.085
H8	-0.172	2.080	0.563
C9	0.020	1.211	-0.072
H10	-0.267	-2.156	0.203
H11	-0.153	-1.221	-1.298
C12	0.018	-1.184	-0.214
H13	-0.792	-0.086	1.456
C14	-0.792	-0.014	0.354
H15	-2.602	-0.673	0.166
O16	-2.113	0.099	-0.131

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7558	1.0935	2.3911	2.8332	2.2174	3.7664	4.2647	3.3483	2.7080	2.4650	2.1996	3.7869	3.3668	4.8836	4.5423
H2	1.7558		1.0961	3.0043	2.3428	2.1851	3.9255	3.7077	3.0788	2.4387	3.0642	2.1630	2.7031	2.8202	4.4326	4.1881
C3	1.0935	1.0961		2.1976	2.1953	1.5515	3.1057	3.3336	2.4717	2.2079	2.1808	1.5310	2.7234	2.3977	4.0669	3.6918
H4	2.3911	3.0043	2.1976		1.7511	1.0938	2.3432	2.8594	2.1859	4.0991	3.1428	3.0813	3.8769	3.2722	5.0449	4.3061
H5	2.8332	2.3428	2.1953	1.7511		1.0938	3.0051	2.3980	2.2005	4.1364	3.8826	3.2993	3.2120	3.1316	5.0642	4.4096
C6	2.2174	2.1851	1.5515	1.0938	1.0938		2.1929	2.2189	1.5453	3.4131	2.8573	2.4431	2.8697	2.4487	4.3453	3.6693
H7	3.7664	3.9255	3.1057	2.3432	3.0051	2.1929		1.7603	1.0957	3.8533	2.7088	2.8167	3.0232	2.1287	3.3871	2.4677
H8	4.2647	3.7077	3.3336	2.8594	2.3980	2.2189	1.7603		1.0930	4.2517	3.7888	3.3603	2.4237	2.1934	3.6930	2.8588
C9	3.3483	3.0788	2.4717	2.1859	2.2005	1.5453	1.0957	1.0930		3.3901	2.7287	2.3991	2.1628	1.5300	3.2371	2.4064
H10	2.7080	2.4387	2.2079	4.0991	4.1364	3.4131	3.8533	4.2517	3.3901		1.7717	1.0955	2.4753	2.2102	2.7657	2.9327
H11	2.4650	3.0642	2.1808	3.1428	3.8826	2.8573	2.7088	3.7888	2.7287	1.7717		1.0974	3.0459	2.1429	2.9041	2.6349
C12	2.1996	2.1630	1.5310	3.0813	3.2993	2.4431	2.8167	3.3603	2.3991	1.0955	1.0974		2.1567	1.5323	2.6959	2.4888
H13	3.7869	2.7031	2.7234	3.8769	3.2120	2.8697	3.0232	2.4237	2.1628	2.4753	3.0459	2.1567		1.1044	2.2985	2.0728
C14	3.3668	2.8202	2.3977	3.2722	3.1316	2.4487	2.1287	2.1934	1.5300	2.2102	2.1429	1.5323	1.1044		1.9352	1.4118
H15	4.8836	4.4326	4.0669	5.0449	5.0642	4.3453	3.3871	3.6930	3.2371	2.7657	2.9041	2.6959	2.2985	1.9352		0.9602
O16	4.5423	4.1881	3.6918	4.3061	4.4096	3.6693	2.4677	2.8588	2.4064	2.9327	2.6349	2.4888	2.0728	1.4118	0.9602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.622	H1	C3	C6	112.789
H1	C3	C12	112.822	H2	C3	C6	110.049
H2	C3	C12	109.731	C3	C6	H4	111.174
C3	C6	H5	110.986	C3	C6	C9	105.909
C3	C12	H10	113.376	C3	C12	H11	111.059
C3	C12	C14	103.023	H4	C6	H5	106.341
H4	C6	C9	110.674	H5	C6	C9	111.844
C6	C3	C12	104.851	C6	C9	H7	111.119
C6	C9	H8	113.389	C6	C9	C14	105.543
H7	C9	H8	107.086	H7	C9	C14	107.173
H8	C9	C14	112.419	C9	C14	C12	103.153
C9	C14	H13	109.301	C9	C14	O16	109.701
H10	C12	H11	107.791	H10	C12	C14	113.473
H11	C12	C14	108.008	C12	C14	H13	108.674
C12	C14	O16	115.355	H13	C14	O16	110.335
C14	O16	H15	107.824

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.125
2	H	0.125
3	C	-0.258
4	H	0.129
5	H	0.125
6	C	-0.255
7	H	0.136
8	H	0.125
9	C	-0.254
10	H	0.111
11	H	0.130
12	C	-0.284
13	H	0.087
14	C	0.126
15	H	0.297
16	O	-0.464

	x	y	z	Total
	0.466	-1.112	0.702	1.395
CHELPG
AIM
ESP

	x	y	z
x	8.972	0.203	0.000
y	0.203	8.435	-0.064
z	0.000	-0.064	7.433

<r²>	165.294
(<r²>)^1/2	12.857

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)