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	hartrees
Energy at 0K	-271.406150
Energy at 298.15K	-271.418029
Nuclear repulsion energy	252.614686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3633	3573	5.99
2	A	3060	3009	65.55
3	A	3048	2998	15.67
4	A	3034	2984	4.89
5	A	3028	2978	42.24
6	A	3006	2957	36.04
7	A	2994	2945	24.81
8	A	2989	2940	22.95
9	A	2979	2930	30.62
10	A	2886	2838	58.70
11	A	1500	1475	2.27
12	A	1476	1451	4.61
13	A	1473	1448	1.94
14	A	1463	1439	0.78
15	A	1403	1380	3.52
16	A	1348	1326	33.06
17	A	1308	1287	0.24
18	A	1296	1275	2.34
19	A	1289	1268	7.87
20	A	1268	1247	5.88
21	A	1248	1228	15.54
22	A	1235	1214	1.71
23	A	1181	1162	17.41
24	A	1172	1153	3.32
25	A	1163	1143	1.35
26	A	1086	1068	56.72
27	A	1056	1039	34.69
28	A	1035	1018	8.36
29	A	968	952	0.95
30	A	952	936	7.68
31	A	940	925	4.15
32	A	884	870	0.04
33	A	869	854	0.07
34	A	799	786	1.00
35	A	752	740	2.14
36	A	605	595	0.67
37	A	524	516	5.15
38	A	458	450	7.03
39	A	350	344	21.30
40	A	293	288	101.09
41	A	177	174	0.92
42	A	30	30	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-2.196	1.284	-0.590
H2	-1.747	1.099	1.112
C3	-1.477	0.793	0.086
H4	-2.050	-1.092	-0.933
H5	-2.026	-1.214	0.829
C6	-1.503	-0.765	-0.033
H7	0.287	-1.434	-1.134
H8	0.198	-2.110	0.508
C9	-0.018	-1.212	-0.095
H10	0.265	2.169	0.217
H11	0.168	1.232	-1.301
C12	-0.019	1.191	-0.212
H13	0.783	0.071	1.470
C14	0.793	0.011	0.358
H15	2.612	0.690	0.196
O16	2.131	-0.099	-0.125

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7705	1.1027	2.4059	2.8782	2.2342	3.7215	4.2961	3.3499	2.7364	2.4688	2.2116	3.8198	3.3839	4.9072	4.5668
H2	1.7705		1.1050	3.0128	2.3466	2.2014	3.9497	3.8008	3.1289	2.4481	3.0839	2.1790	2.7541	2.8641	4.4727	4.2438
C3	1.1027	1.1050		2.2180	2.2089	1.5626	3.0914	3.3774	2.4860	2.2234	2.1957	1.5401	2.7465	2.4155	4.0910	3.7226
H4	2.4059	3.0128	2.2180		1.7663	1.1029	2.3698	2.8569	2.2010	4.1611	3.2334	3.1396	3.8928	3.3111	5.1166	4.3727
H5	2.8782	2.3466	2.2089	1.7663		1.1033	3.0411	2.4188	2.2100	4.1305	3.9154	3.3001	3.1543	3.1089	5.0527	4.4082
C6	2.2342	2.2014	1.5626	1.1029	1.1033		2.2052	2.2344	1.5520	3.4344	2.8963	2.4616	2.8607	2.4546	4.3703	3.6959
H7	3.7215	3.9497	3.0914	2.3698	3.0411	2.2052		1.7771	1.1053	3.8482	2.6741	2.7990	3.0489	2.1381	3.4187	2.4906
H8	4.2961	3.8008	3.3774	2.8569	2.4188	2.2344	1.7771		1.1023	4.2891	3.7999	3.3849	2.4550	2.2081	3.7100	2.8601
C9	3.3499	3.1289	2.4860	2.2010	2.2100	1.5520	1.1053	1.1023		3.4073	2.7320	2.4058	2.1771	1.5362	3.2588	2.4207
H10	2.7364	2.4481	2.2234	4.1611	4.1305	3.4344	3.8482	4.2891	3.4073		1.7870	1.1050	2.4978	2.2256	2.7738	2.9574
H11	2.4688	3.0839	2.1957	3.2334	3.9154	2.8963	2.6741	3.7999	2.7320	1.7870		1.1064	3.0673	2.1524	2.9166	2.6479
C12	2.2116	2.1790	1.5401	3.1396	3.3001	2.4616	2.7990	3.3849	2.4058	1.1050	1.1064		2.1737	1.5406	2.7084	2.5090
H13	3.8198	2.7541	2.7465	3.8928	3.1543	2.8607	3.0489	2.4550	2.1771	2.4978	3.0673	2.1737		1.1143	2.3135	2.0960
C14	3.3839	2.8641	2.4155	3.3111	3.1089	2.4546	2.1381	2.2081	1.5362	2.2256	2.1524	1.5406	1.1143		1.9482	1.4274
H15	4.9072	4.4727	4.0910	5.1166	5.0527	4.3703	3.4187	3.7100	3.2588	2.7738	2.9166	2.7084	2.3135	1.9482		0.9783
O16	4.5668	4.2438	3.7226	4.3727	4.4082	3.6959	2.4906	2.8601	2.4207	2.9574	2.6479	2.5090	2.0960	1.4274	0.9783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.638	H1	C3	C6	112.779
H1	C3	C12	112.563	H2	C3	C6	110.044
H2	C3	C12	109.841	C3	C6	H4	111.470
C3	C6	H5	110.733	C3	C6	C9	105.919
C3	C12	H10	113.375	C3	C12	H11	111.068
C3	C12	C14	103.267	H4	C6	H5	106.382
H4	C6	C9	110.866	H5	C6	C9	111.559
C6	C3	C12	105.002	C6	C9	H7	111.055
C6	C9	H8	113.591	C6	C9	C14	105.282
H7	C9	H8	107.226	H7	C9	C14	106.951
H8	C9	C14	112.593	C9	C14	C12	102.874
C9	C14	H13	109.419	C9	C14	O16	109.480
H10	C12	H11	107.813	H10	C12	C14	113.514
H11	C12	C14	107.677	C12	C14	H13	108.859
C12	C14	O16	115.366	H13	C14	O16	110.499
C14	O16	H15	106.668

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: PBEPBEultrafine/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	0.153
2	H	0.151
3	C	-0.304
4	H	0.155
5	H	0.152
6	C	-0.304
7	H	0.163
8	H	0.155
9	C	-0.305
10	H	0.139
11	H	0.156
12	C	-0.320
13	H	0.120
14	C	0.098
15	H	0.383
16	O	-0.591

	x	y	z	Total
	-0.483	1.160	0.745	1.461
CHELPG
AIM
ESP

	x	y	z
x	8.869	0.231	-0.009
y	0.231	8.311	0.096
z	-0.009	0.096	7.396

<r²>	167.381
(<r²>)^1/2	12.938

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)