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	hartrees
Energy at 0K	-271.486498
Energy at 298.15K	-271.498376
Nuclear repulsion energy	252.905567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3724	3690	15.19
2	A	3042	3015	73.86
3	A	3034	3007	24.82
4	A	3025	2997	9.06
5	A	3011	2984	21.31
6	A	2993	2966	40.22
7	A	2977	2950	42.26
8	A	2973	2946	10.50
9	A	2970	2943	30.54
10	A	2878	2852	54.15
11	A	1469	1456	3.36
12	A	1446	1432	5.67
13	A	1444	1430	4.92
14	A	1434	1421	0.75
15	A	1387	1374	1.58
16	A	1321	1309	30.63
17	A	1287	1276	2.01
18	A	1281	1270	1.27
19	A	1269	1257	8.82
20	A	1254	1242	9.86
21	A	1243	1232	4.95
22	A	1208	1197	12.17
23	A	1180	1169	13.24
24	A	1159	1148	1.06
25	A	1148	1137	0.03
26	A	1067	1058	51.10
27	A	1042	1033	49.39
28	A	1025	1016	6.36
29	A	957	949	1.44
30	A	948	939	3.37
31	A	928	920	5.63
32	A	877	869	0.03
33	A	861	853	0.21
34	A	793	786	0.14
35	A	745	738	2.17
36	A	600	595	0.43
37	A	525	520	5.57
38	A	455	451	6.59
39	A	349	346	17.62
40	A	290	288	98.72
41	A	175	173	0.85
42	A	24	24	0.53

Atom	x (Å)	y (Å)	z (Å)
H1	-2.022	1.098	-0.965
H2	-2.027	1.251	0.791
C3	-1.495	0.783	-0.051
H4	-2.203	-1.263	-0.577
H5	-1.763	-1.056	1.121
C6	-1.483	-0.771	0.093
H7	0.163	-1.257	-1.272
H8	0.244	-2.159	0.260
C9	-0.032	-1.193	-0.187
H10	0.207	2.106	0.507
H11	0.310	1.430	-1.133
C12	-0.005	1.211	-0.099
H13	0.795	-0.077	1.471
C14	0.793	-0.027	0.360
H15	2.612	0.658	0.236
O16	2.128	-0.094	-0.142

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7626	1.1002	2.3991	3.0091	2.2136	3.2263	4.1521	3.1323	2.8550	2.3616	2.1971	3.9043	3.3075	4.8070	4.3947
H2	1.7626		1.1005	2.8675	2.3451	2.2066	3.9166	4.1312	3.3032	2.4089	3.0329	2.2094	3.1917	3.1252	4.7095	4.4654
C3	1.1002	1.1005		2.2277	2.1969	1.5604	2.8984	3.4319	2.4628	2.2274	2.2025	1.5513	2.8812	2.4617	4.1195	3.7289
H4	2.3991	2.8675	2.2277		1.7664	1.0997	2.4656	2.7368	2.2068	4.2819	3.7255	3.3437	3.8195	3.3732	5.2473	4.5068
H5	3.0091	2.3451	2.1969	1.7664		1.1024	3.0782	2.4464	2.1741	3.7756	3.9447	3.1175	2.7610	2.8577	4.7810	4.2021
C6	2.2136	2.2066	1.5604	1.0997	1.1024		2.1934	2.2224	1.5376	3.3624	3.0930	2.4802	2.7514	2.4092	4.3398	3.6817
H7	3.2263	3.9166	2.8984	2.4656	3.0782	2.1934		1.7802	1.1039	3.8049	2.6947	2.7379	3.0523	2.1388	3.4554	2.5479
H8	4.1521	4.1312	3.4319	2.7368	2.4464	2.2224	1.7802		1.0998	4.2727	3.8511	3.3991	2.4713	2.2041	3.6804	2.8246
C9	3.1323	3.3032	2.4628	2.2068	2.1741	1.5376	1.1039	1.0998		3.3801	2.8097	2.4065	2.1634	1.5296	3.2551	2.4239
H10	2.8550	2.4089	2.2274	4.2819	3.7756	3.3624	3.8049	4.2727	3.3801		1.7772	1.1016	2.4573	2.2168	2.8205	2.9915
H11	2.3616	3.0329	2.2025	3.7255	3.9447	3.0930	2.6947	3.8511	2.8097	1.7772		1.1029	3.0474	2.1417	2.7875	2.5705
C12	2.1971	2.2094	1.5513	3.3437	3.1175	2.4802	2.7379	3.3991	2.4065	1.1016	1.1029		2.1829	1.5433	2.6964	2.5011
H13	3.9043	3.1917	2.8812	3.8195	2.7610	2.7514	3.0523	2.4713	2.1634	2.4573	3.0474	2.1829		1.1115	2.3163	2.0922
C14	3.3075	3.1252	2.4617	3.3732	2.8577	2.4092	2.1388	2.2041	1.5296	2.2168	2.1417	1.5433	1.1115		1.9481	1.4283
H15	4.8070	4.7095	4.1195	5.2473	4.7810	4.3398	3.4554	3.6804	3.2551	2.8205	2.7875	2.6964	2.3163	1.9481		0.9706
O16	4.3947	4.4654	3.7289	4.5068	4.2021	3.6817	2.5479	2.8246	2.4239	2.9915	2.5705	2.5011	2.0922	1.4283	0.9706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.440	H1	C3	C6	111.438
H1	C3	C12	110.765	H2	C3	C6	110.866
H2	C3	C12	111.723	C3	C6	H4	112.586
C3	C6	H5	109.991	C3	C6	C9	105.302
C3	C12	H10	113.112	C3	C12	H11	111.034
C3	C12	C14	105.401	H4	C6	H5	106.667
H4	C6	C9	112.539	H5	C6	C9	109.780
C6	C3	C12	105.699	C6	C9	H7	111.205
C6	C9	H8	113.805	C6	C9	C14	103.526
H7	C9	H8	107.759	H7	C9	C14	107.507
H8	C9	C14	112.891	C9	C14	C12	103.094
C9	C14	H13	108.963	C9	C14	O16	110.019
H10	C12	H11	107.454	H10	C12	C14	112.827
H11	C12	C14	106.885	C12	C14	H13	109.552
C12	C14	O16	114.581	H13	C14	O16	110.312
C14	O16	H15	107.059

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: PBEPBE/6-311G**

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	0.131
2	H	0.126
3	C	-0.245
4	H	0.128
5	H	0.127
6	C	-0.261
7	H	0.132
8	H	0.128
9	C	-0.236
10	H	0.115
11	H	0.129
12	C	-0.245
13	H	0.112
14	C	-0.011
15	H	0.229
16	O	-0.361

	x	y	z	Total
	-0.465	1.049	0.885	1.449
CHELPG
AIM
ESP

	x	y	z
x	9.642	0.210	0.018
y	0.210	9.163	0.054
z	0.018	0.054	8.057

<r²>	167.589
(<r²>)^1/2	12.946

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)