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	hartrees
Energy at 0K	-271.773853
Energy at 298.15K	-271.785895
Nuclear repulsion energy	254.708396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3853	3705	25.53
2	A	3113	2993	67.48
3	A	3100	2981	15.08
4	A	3087	2969	8.86
5	A	3082	2964	40.10
6	A	3063	2946	37.98
7	A	3052	2935	26.16
8	A	3044	2927	23.25
9	A	3036	2919	30.90
10	A	2964	2850	44.60
11	A	1515	1457	3.46
12	A	1491	1433	5.82
13	A	1488	1431	3.09
14	A	1480	1423	1.18
15	A	1426	1371	3.80
16	A	1374	1321	27.36
17	A	1335	1284	0.31
18	A	1327	1276	4.39
19	A	1314	1264	7.29
20	A	1298	1248	4.51
21	A	1272	1223	11.77
22	A	1264	1215	8.15
23	A	1207	1160	20.53
24	A	1200	1154	1.82
25	A	1187	1142	3.14
26	A	1112	1069	63.45
27	A	1081	1039	35.76
28	A	1054	1014	6.44
29	A	987	949	0.47
30	A	971	934	8.08
31	A	958	921	4.62
32	A	902	868	0.09
33	A	888	854	0.08
34	A	816	785	1.24
35	A	768	738	1.52
36	A	622	598	0.49
37	A	540	519	6.06
38	A	465	448	5.82
39	A	360	346	11.77
40	A	273	263	103.18
41	A	179	172	1.13
42	A	36	34	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.179	1.281	-0.568
H2	-1.725	1.080	1.111
C3	-1.464	0.787	0.091
H4	-2.016	-1.064	-0.951
H5	-2.032	-1.208	0.790
C6	-1.494	-0.756	-0.044
H7	0.288	-1.456	-1.100
H8	0.180	-2.080	0.538
C9	-0.021	-1.207	-0.082
H10	0.264	2.147	0.219
H11	0.160	1.229	-1.287
C12	-0.018	1.182	-0.209
H13	0.792	0.075	1.451
C14	0.787	0.012	0.352
H15	2.617	0.654	0.195
O16	2.114	-0.096	-0.131

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7509	1.0905	2.3810	2.8390	2.2116	3.7225	4.2528	3.3287	2.7083	2.4480	2.1924	3.7884	3.3543	4.8966	4.5292
H2	1.7509		1.0928	2.9884	2.3305	2.1810	3.9203	3.7342	3.0909	2.4268	3.0545	2.1600	2.7309	2.8328	4.4579	4.2023
C3	1.0905	1.0928		2.1946	2.1894	1.5493	3.0851	3.3356	2.4672	2.2021	2.1757	1.5281	2.7281	2.3945	4.0843	3.6916
H4	2.3810	2.9884	2.1946		1.7472	1.0907	2.3422	2.8418	2.1809	4.1079	3.1792	3.0961	3.8664	3.2725	5.0723	4.3202
H5	2.8390	2.3305	2.1894	1.7472		1.0909	3.0032	2.3917	2.1922	4.1055	3.8814	3.2815	3.1717	3.1027	5.0435	4.3903
C6	2.2116	2.1810	1.5493	1.0907	1.0909		2.1867	2.2129	1.5410	3.4039	2.8679	2.4417	2.8549	2.4389	4.3527	3.6687
H7	3.7225	3.9203	3.0851	2.3422	3.0032	2.1867		1.7567	1.0928	3.8367	2.6944	2.8011	3.0170	2.1235	3.3983	2.4738
H8	4.2528	3.7342	3.3356	2.8418	2.3917	2.2129	1.7567		1.0901	4.2406	3.7800	3.3531	2.4195	2.1862	3.6784	2.8502
C9	3.3287	3.0909	2.4672	2.1809	2.1922	1.5410	1.0928	1.0901		3.3794	2.7241	2.3924	2.1570	1.5248	3.2399	2.4069
H10	2.7083	2.4268	2.2021	4.1079	4.1055	3.4039	3.8367	4.2406	3.3794		1.7671	1.0925	2.4675	2.2028	2.7877	2.9289
H11	2.4480	3.0545	2.1757	3.1792	3.8814	2.8679	2.6944	3.7800	2.7241	1.7671		1.0942	3.0376	2.1361	2.9265	2.6287
C12	2.1924	2.1600	1.5281	3.0961	3.2815	2.4417	2.8011	3.3531	2.3924	1.0925	1.0942		2.1530	1.5275	2.7181	2.4872
H13	3.7884	2.7309	2.7281	3.8664	3.1717	2.8549	3.0170	2.4195	2.1570	2.4675	3.0376	2.1530		1.1003	2.2896	2.0682
C14	3.3543	2.8328	2.3945	3.2725	3.1027	2.4389	2.1235	2.1862	1.5248	2.2028	2.1361	1.5275	1.1003		1.9461	1.4163
H15	4.8966	4.4579	4.0843	5.0723	5.0435	4.3527	3.3983	3.6784	3.2399	2.7877	2.9265	2.7181	2.2896	1.9461		0.9599
O16	4.5292	4.2023	3.6916	4.3202	4.3903	3.6687	2.4738	2.8502	2.4069	2.9289	2.6287	2.4872	2.0682	1.4163	0.9599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.629	H1	C3	C6	112.656
H1	C3	C12	112.624	H2	C3	C6	110.073
H2	C3	C12	109.881	C3	C6	H4	111.276
C3	C6	H5	110.846	C3	C6	C9	105.947
C3	C12	H10	113.293	C3	C12	H11	111.043
C3	C12	C14	103.191	H4	C6	H5	106.429
H4	C6	C9	110.767	H5	C6	C9	111.661
C6	C3	C12	105.009	C6	C9	H7	111.101
C6	C9	H8	113.392	C6	C9	C14	105.403
H7	C9	H8	107.169	H7	C9	C14	107.285
H8	C9	C14	112.382	C9	C14	C12	103.222
C9	C14	H13	109.444	C9	C14	O16	109.786
H10	C12	H11	107.821	H10	C12	C14	113.395
H11	C12	C14	107.989	C12	C14	H13	108.949
C12	C14	O16	115.268	H13	C14	O16	109.899
C14	O16	H15	108.432

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3PW91/cc-pVTZ

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	0.086
2	H	0.082
3	C	-0.182
4	H	0.086
5	H	0.084
6	C	-0.170
7	H	0.083
8	H	0.087
9	C	-0.161
10	H	0.076
11	H	0.078
12	C	-0.159
13	H	0.050
14	C	0.101
15	H	0.191
16	O	-0.332

	x	y	z	Total
	-0.524	1.120	0.808	1.477
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	165.440
(<r²>)^1/2	12.862

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)