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	hartrees
Energy at 0K	-271.783561
Energy at 298.15K	-271.795577
Nuclear repulsion energy	253.313405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3667	12.16
2	A	3118	2996	82.69
3	A	3110	2988	24.10
4	A	3099	2977	8.11
5	A	3086	2965	21.99
6	A	3069	2948	39.94
7	A	3054	2935	38.14
8	A	3051	2932	16.14
9	A	3047	2928	32.62
10	A	2966	2850	54.80
11	A	1536	1476	1.86
12	A	1512	1453	3.35
13	A	1510	1451	1.75
14	A	1499	1440	0.33
15	A	1444	1387	3.68
16	A	1382	1328	31.28
17	A	1344	1292	0.19
18	A	1339	1286	0.14
19	A	1323	1271	7.00
20	A	1299	1248	0.04
21	A	1295	1244	18.33
22	A	1254	1204	11.35
23	A	1228	1180	19.09
24	A	1204	1157	1.48
25	A	1192	1145	1.77
26	A	1108	1065	70.99
27	A	1071	1029	38.32
28	A	1047	1006	2.29
29	A	990	951	1.47
30	A	977	938	1.10
31	A	953	916	5.91
32	A	896	860	0.05
33	A	878	843	0.24
34	A	820	788	0.15
35	A	768	738	2.17
36	A	623	599	0.41
37	A	539	518	5.12
38	A	471	453	7.89
39	A	357	343	14.91
40	A	290	279	110.35
41	A	181	174	0.76
42	A	29	28	0.37

Atom	x (Å)	y (Å)	z (Å)
H1	-2.045	1.125	-0.913
H2	-1.988	1.235	0.835
C3	-1.493	0.786	-0.032
H4	-2.188	-1.245	-0.611
H5	-1.787	-1.075	1.090
C6	-1.486	-0.771	0.081
H7	0.171	-1.275	-1.257
H8	0.239	-2.151	0.278
C9	-0.029	-1.195	-0.182
H10	0.220	2.112	0.460
H11	0.288	1.402	-1.156
C12	-0.004	1.208	-0.117
H13	0.792	-0.060	1.461
C14	0.792	-0.023	0.358
H15	2.620	0.643	0.246
O16	2.124	-0.093	-0.136

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7530	1.0940	2.3932	2.9866	2.2130	3.2847	4.1675	3.1596	2.8271	2.3624	2.1930	3.8846	3.3144	4.8307	4.4127
H2	1.7530		1.0944	2.8773	2.3324	2.2009	3.9162	4.0905	3.2824	2.4052	3.0289	2.2011	3.1294	3.0884	4.6823	4.4287
C3	1.0940	1.0944		2.2233	2.1931	1.5615	2.9187	3.4238	2.4680	2.2214	2.1945	1.5504	2.8574	2.4554	4.1243	3.7239
H4	2.3932	2.8773	2.2233		1.7556	1.0938	2.4460	2.7388	2.2016	4.2679	3.6650	3.3216	3.8181	3.3635	5.2357	4.4889
H5	2.9866	2.3324	2.1931	1.7556		1.0959	3.0633	2.4338	2.1731	3.8190	3.9354	3.1390	2.7969	2.8806	4.8049	4.2155
C6	2.2130	2.2009	1.5615	1.0938	1.0959		2.1886	2.2176	1.5397	3.3715	3.0658	2.4808	2.7566	2.4138	4.3454	3.6798
H7	3.2847	3.9162	2.9187	2.4460	3.0633	2.1886		1.7686	1.0970	3.7980	2.6811	2.7380	3.0417	2.1359	3.4550	2.5440
H8	4.1675	4.0905	3.4238	2.7388	2.4338	2.2176	1.7686		1.0938	4.2671	3.8313	3.3911	2.4660	2.2003	3.6713	2.8220
C9	3.1596	3.2824	2.4680	2.2016	2.1731	1.5397	1.0970	1.0938		3.3783	2.7918	2.4045	2.1593	1.5297	3.2527	2.4199
H10	2.8271	2.4052	2.2214	4.2679	3.8190	3.3715	3.7980	4.2671	3.3783		1.7668	1.0956	2.4586	2.2128	2.8213	2.9735
H11	2.3624	3.0289	2.1945	3.6650	3.9354	3.0658	2.6811	3.8313	2.7918	1.7668		1.0963	3.0393	2.1389	2.8239	2.5775
C12	2.1930	2.2011	1.5504	3.3216	3.1390	2.4808	2.7380	3.3911	2.4045	1.0956	1.0963		2.1750	1.5411	2.7077	2.4940
H13	3.8846	3.1294	2.8574	3.8181	2.7969	2.7566	3.0417	2.4660	2.1593	2.4586	3.0393	2.1750		1.1038	2.3044	2.0800
C14	3.3144	3.0884	2.4554	3.3635	2.8806	2.4138	2.1359	2.2003	1.5297	2.2128	2.1389	1.5411	1.1038		1.9482	1.4223
H15	4.8307	4.6823	4.1243	5.2357	4.8049	4.3454	3.4550	3.6713	3.2527	2.8213	2.8239	2.7077	2.3044	1.9482		0.9658
O16	4.4127	4.4287	3.7239	4.4889	4.2155	3.6798	2.5440	2.8220	2.4199	2.9735	2.5775	2.4940	2.0800	1.4223	0.9658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.456	H1	C3	C6	111.680
H1	C3	C12	110.871	H2	C3	C6	110.695
H2	C3	C12	111.497	C3	C6	H4	112.530
C3	C6	H5	110.000	C3	C6	C9	105.467
C3	C12	H10	113.056	C3	C12	H11	110.858
C3	C12	C14	105.167	H4	C6	H5	106.599
H4	C6	C9	112.340	H5	C6	C9	109.938
C6	C3	C12	105.731	C6	C9	H7	111.093
C6	C9	H8	113.639	C6	C9	C14	103.698
H7	C9	H8	107.665	H7	C9	C14	107.669
H8	C9	C14	112.953	C9	C14	C12	103.075
C9	C14	H13	109.082	C9	C14	O16	110.068
H10	C12	H11	107.432	H10	C12	C14	113.032
H11	C12	C14	107.183	C12	C14	H13	109.532
C12	C14	O16	114.562	H13	C14	O16	110.218
C14	O16	H15	107.798

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	0.101
2	H	0.097
3	C	-0.194
4	H	0.096
5	H	0.098
6	C	-0.196
7	H	0.107
8	H	0.098
9	C	-0.189
10	H	0.084
11	H	0.106
12	C	-0.208
13	H	0.070
14	C	0.177
15	H	0.301
16	O	-0.549

	x	y	z	Total
	-0.519	1.092	0.880	1.495
CHELPG
AIM
ESP

	x	y	z
x	8.680	0.223	0.020
y	0.223	8.138	0.090
z	0.020	0.090	7.308

<r²>	166.856
(<r²>)^1/2	12.917

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)