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	hartrees
Energy at 0K	-271.796630
Energy at 298.15K	-271.808605
Nuclear repulsion energy	253.022502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3827	3690	22.44
2	A	3111	2999	85.81
3	A	3103	2992	28.59
4	A	3092	2981	10.05
5	A	3079	2969	19.90
6	A	3062	2953	45.59
7	A	3048	2939	42.40
8	A	3044	2935	14.18
9	A	3042	2933	39.98
10	A	2978	2872	48.57
11	A	1526	1472	2.55
12	A	1502	1448	4.59
13	A	1501	1448	3.99
14	A	1490	1437	0.41
15	A	1422	1371	5.22
16	A	1370	1321	24.32
17	A	1338	1290	0.51
18	A	1331	1284	0.37
19	A	1314	1267	4.38
20	A	1293	1247	0.56
21	A	1286	1240	11.45
22	A	1246	1201	15.20
23	A	1221	1177	16.77
24	A	1200	1157	1.83
25	A	1183	1140	3.04
26	A	1091	1052	72.32
27	A	1065	1027	46.05
28	A	1041	1004	5.66
29	A	990	955	1.03
30	A	974	939	1.97
31	A	948	914	6.87
32	A	893	861	0.07
33	A	873	842	0.22
34	A	818	788	0.09
35	A	770	743	1.92
36	A	620	597	0.41
37	A	536	517	5.92
38	A	468	451	6.56
39	A	358	345	13.79
40	A	276	266	124.83
41	A	179	172	1.19
42	A	25	24	0.73

Atom	x (Å)	y (Å)	z (Å)
H1	-2.019	1.101	-0.956
H2	-2.021	1.248	0.792
C3	-1.495	0.784	-0.049
H4	-2.198	-1.256	-0.583
H5	-1.771	-1.058	1.110
C6	-1.486	-0.771	0.091
H7	0.160	-1.272	-1.264
H8	0.239	-2.153	0.270
C9	-0.032	-1.196	-0.186
H10	0.207	2.100	0.510
H11	0.303	1.441	-1.128
C12	-0.003	1.214	-0.100
H13	0.807	-0.075	1.459
C14	0.790	-0.027	0.358
H15	2.635	0.644	0.221
O16	2.127	-0.093	-0.141

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7542	1.0946	2.3931	2.9990	2.2101	3.2362	4.1462	3.1334	2.8465	2.3530	2.1935	3.8997	3.3002	4.8231	4.3916
H2	1.7542		1.0947	2.8627	2.3422	2.2033	3.9159	4.1173	3.2996	2.4019	3.0203	2.2064	3.1935	3.1173	4.7302	4.4588
C3	1.0946	1.0947		2.2233	2.1942	1.5614	2.9059	3.4262	2.4661	2.2227	2.1975	1.5536	2.8837	2.4590	4.1420	3.7287
H4	2.3931	2.8627	2.2233		1.7574	1.0942	2.4540	2.7330	2.2030	4.2710	3.7183	3.3392	3.8205	3.3654	5.2552	4.5005
H5	2.9990	2.3422	2.1942	1.7574		1.0965	3.0673	2.4381	2.1731	3.7747	3.9442	3.1226	2.7813	2.8617	4.8066	4.2062
C6	2.2101	2.2033	1.5614	1.0942	1.0965		2.1897	2.2176	1.5399	3.3588	3.0947	2.4843	2.7593	2.4093	4.3592	3.6834
H7	3.2362	3.9159	2.9059	2.4540	3.0673	2.1897		1.7703	1.0975	3.8101	2.7203	2.7493	3.0440	2.1396	3.4646	2.5536
H8	4.1462	4.1173	3.4262	2.7330	2.4381	2.2176	1.7703		1.0943	4.2603	3.8572	3.3957	2.4610	2.1988	3.6837	2.8245
C9	3.1334	3.2996	2.4661	2.2030	2.1731	1.5399	1.0975	1.0943		3.3768	2.8201	2.4110	2.1600	1.5292	3.2656	2.4247
H10	2.8465	2.4019	2.2227	4.2710	3.7747	3.3588	3.8101	4.2603	3.3768		1.7676	1.0960	2.4485	2.2104	2.8464	2.9871
H11	2.3530	3.0203	2.1975	3.7183	3.9442	3.0947	2.7203	3.8572	2.8201	1.7676		1.0966	3.0411	2.1447	2.8103	2.5806
C12	2.1935	2.2064	1.5536	3.3392	3.1226	2.4843	2.7493	3.3957	2.4110	1.0960	1.0966		2.1791	1.5416	2.7184	2.4998
H13	3.8997	3.1935	2.8837	3.8205	2.7813	2.7593	3.0440	2.4610	2.1600	2.4485	3.0411	2.1791		1.1026	2.3221	2.0744
C14	3.3002	3.1173	2.4590	3.3654	2.8617	2.4093	2.1396	2.1988	1.5292	2.2104	2.1447	1.5416	1.1026		1.9680	1.4287
H15	4.8231	4.7302	4.1420	5.2552	4.8066	4.3592	3.4646	3.6837	3.2656	2.8464	2.8103	2.7184	2.3221	1.9680		0.9658
O16	4.3916	4.4588	3.7287	4.5005	4.2062	3.6834	2.5536	2.8245	2.4247	2.9871	2.5806	2.4998	2.0744	1.4287	0.9658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.503	H1	C3	C6	111.423
H1	C3	C12	110.655	H2	C3	C6	110.878
H2	C3	C12	111.675	C3	C6	H4	112.499
C3	C6	H5	110.060	C3	C6	C9	105.342
C3	C12	H10	112.909	C3	C12	H11	110.848
C3	C12	C14	105.209	H4	C6	H5	106.678
H4	C6	C9	112.403	H5	C6	C9	109.890
C6	C3	C12	105.793	C6	C9	H7	111.141
C6	C9	H8	113.592	C6	C9	C14	103.448
H7	C9	H8	107.746	H7	C9	C14	107.962
H8	C9	C14	112.839	C9	C14	C12	103.467
C9	C14	H13	109.248	C9	C14	O16	110.069
H10	C12	H11	107.445	H10	C12	C14	112.774
H11	C12	C14	107.572	C12	C14	H13	109.884
C12	C14	O16	114.561	H13	C14	O16	109.397
C14	O16	H15	109.012

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3LYP/6-31+G**

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	0.144	0.006
2	H	0.142	-0.007
3	C	-0.309	0.074
4	H	0.140	0.035
5	H	0.144	0.035
6	C	-0.289	-0.150
7	H	0.157	0.051
8	H	0.146	0.011
9	C	-0.287	-0.013
10	H	0.134	0.023
11	H	0.160	0.052
12	C	-0.298	-0.190
13	H	0.125	-0.043
14	C	0.076	0.451
15	H	0.341	0.418
16	O	-0.525	-0.753

	x	y	z	Total
	-0.781	1.171	0.982	1.717
CHELPG
AIM
ESP	-0.814	1.164	0.955	1.712

	x	y	z
x	9.782	0.120	-0.069
y	0.120	9.247	0.019
z	-0.069	0.019	8.102

<r²>	167.967
(<r²>)^1/2	12.960

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)