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	hartrees
Energy at 0K	-271.791865
Energy at 298.15K	-271.803881
Nuclear repulsion energy	253.607642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3820	3686	16.38
2	A	3110	3001	68.37
3	A	3096	2988	15.63
4	A	3082	2975	9.79
5	A	3078	2971	42.49
6	A	3061	2954	36.60
7	A	3050	2944	27.59
8	A	3037	2931	22.29
9	A	3031	2925	30.16
10	A	2952	2848	51.35
11	A	1519	1466	1.78
12	A	1496	1444	2.93
13	A	1494	1442	0.95
14	A	1487	1435	0.58
15	A	1432	1382	4.55
16	A	1381	1332	27.76
17	A	1340	1293	0.40
18	A	1331	1284	2.24
19	A	1317	1271	6.07
20	A	1298	1253	9.98
21	A	1276	1231	2.06
22	A	1265	1221	17.74
23	A	1210	1167	6.75
24	A	1198	1156	11.05
25	A	1191	1149	4.04
26	A	1108	1070	66.63
27	A	1074	1036	26.51
28	A	1042	1006	5.93
29	A	991	957	0.43
30	A	967	933	7.17
31	A	949	916	4.32
32	A	895	863	0.04
33	A	879	848	0.14
34	A	815	786	1.50
35	A	772	745	0.91
36	A	616	595	0.58
37	A	538	519	4.39
38	A	466	450	6.34
39	A	359	347	12.04
40	A	278	269	99.43
41	A	184	178	0.70
42	A	34	33	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	2.199	-1.305	-0.524
H2	1.707	-1.049	1.143
C3	1.469	-0.789	0.105
H4	1.970	1.028	-1.027
H5	2.093	1.233	0.708
C6	1.501	0.756	-0.077
H7	-0.319	1.516	-1.049
H8	-0.155	2.068	0.614
C9	0.019	1.218	-0.051
H10	-0.264	-2.160	0.211
H11	-0.151	-1.229	-1.292
C12	0.020	-1.189	-0.209
H13	-0.814	-0.098	1.459
C14	-0.796	-0.017	0.359
H15	-2.613	-0.673	0.144
O16	-2.117	0.099	-0.144

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7567	1.0932	2.3973	2.8234	2.2212	3.8171	4.2676	3.3677	2.7086	2.4732	2.2046	3.8035	3.3772	4.8993	4.5539
H2	1.7567		1.0961	3.0156	2.3556	2.1890	3.9356	3.6698	3.0687	2.4473	3.0686	2.1671	2.7133	2.8188	4.4508	4.1949
C3	1.0932	1.0961		2.1989	2.2006	1.5561	3.1369	3.3255	2.4810	2.2123	2.1844	1.5360	2.7427	2.4061	4.0843	3.7022
H4	2.3973	3.0156	2.1989		1.7516	1.0937	2.3413	2.8797	2.1902	4.0852	3.1089	3.0643	3.8991	3.2660	5.0276	4.2833
H5	2.8234	2.3556	2.2006	1.7516		1.0934	2.9978	2.4001	2.2084	4.1617	3.8862	3.3181	3.2845	3.1675	5.1094	4.4424
C6	2.2212	2.1890	1.5561	1.0937	1.0934		2.1986	2.2231	1.5525	3.4209	2.8542	2.4486	2.9069	2.4626	4.3613	3.6774
H7	3.8171	3.9356	3.1369	2.3413	2.9978	2.1986		1.7597	1.0950	3.8857	2.7607	2.8522	3.0229	2.1350	3.3874	2.4607
H8	4.2676	3.6698	3.3255	2.8797	2.4001	2.2231	1.7597		1.0927	4.2489	3.8089	3.3644	2.4168	2.1965	3.7121	2.8809
C9	3.3677	3.0687	2.4810	2.1902	2.2084	1.5525	1.0950	1.0927		3.4004	2.7500	2.4129	2.1696	1.5360	3.2476	2.4132
H10	2.7086	2.4473	2.2123	4.0852	4.1617	3.4209	3.8857	4.2489	3.4004		1.7716	1.0952	2.4728	2.2129	2.7814	2.9430
H11	2.4732	3.0686	2.1844	3.1089	3.8862	2.8542	2.7607	3.8089	2.7500	1.7716		1.0972	3.0484	2.1477	2.9046	2.6359
C12	2.2046	2.1671	1.5360	3.0643	3.3181	2.4486	2.8522	3.3644	2.4129	1.0952	1.0972		2.1612	1.5369	2.7066	2.4956
H13	3.8035	2.7133	2.7427	3.8991	3.2845	2.9069	3.0229	2.4168	2.1696	2.4728	3.0484	2.1612		1.1034	2.3023	2.0752
C14	3.3772	2.8188	2.4061	3.2660	3.1675	2.4626	2.1350	2.1965	1.5360	2.2129	2.1477	1.5369	1.1034		1.9443	1.4180
H15	4.8993	4.4508	4.0843	5.0276	5.1094	4.3613	3.3874	3.7121	3.2476	2.7814	2.9046	2.7066	2.3023	1.9443		0.9621
O16	4.5539	4.1949	3.7022	4.2833	4.4424	3.6774	2.4607	2.8809	2.4132	2.9430	2.6359	2.4956	2.0752	1.4180	0.9621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.723	H1	C3	C6	112.780
H1	C3	C12	112.885	H2	C3	C6	110.040
H2	C3	C12	109.708	C3	C6	H4	110.961
C3	C6	H5	111.108	C3	C6	C9	105.903
C3	C12	H10	113.388	C3	C12	H11	111.006
C3	C12	C14	103.073	H4	C6	H5	106.427
H4	C6	C9	110.529	H5	C6	C9	111.993
C6	C3	C12	104.723	C6	C9	H7	111.112
C6	C9	H8	113.229	C6	C9	C14	105.756
H7	C9	H8	107.097	H7	C9	C14	107.289
H8	C9	C14	112.257	C9	C14	C12	103.483
C9	C14	H13	109.478	C9	C14	O16	109.494
H10	C12	H11	107.811	H10	C12	C14	113.368
H11	C12	C14	108.086	C12	C14	H13	108.770
C12	C14	O16	115.191	H13	C14	O16	110.151
C14	O16	H15	108.012

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3LYP/6-31G(2df,p)

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	0.097
2	H	0.098
3	C	-0.201
4	H	0.102
5	H	0.097
6	C	-0.203
7	H	0.110
8	H	0.097
9	C	-0.199
10	H	0.082
11	H	0.102
12	C	-0.230
13	H	0.059
14	C	0.149
15	H	0.279
16	O	-0.439

	x	y	z	Total
	0.468	-1.103	0.702	1.388
CHELPG
AIM
ESP

	x	y	z
x	8.964	0.209	-0.008
y	0.209	8.397	-0.059
z	-0.008	-0.059	7.449

<r²>	166.368
(<r²>)^1/2	12.898

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)