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	hartrees
Energy at 0K	-271.535690
Energy at 298.15K	-271.528274
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3595	9.68
2	A	3120	2996	82.02
3	A	3108	2985	18.29
4	A	3094	2971	4.55
5	A	3088	2965	49.33
6	A	3071	2949	35.56
7	A	3060	2939	30.73
8	A	3054	2933	22.16
9	A	3046	2925	32.59
10	A	2969	2851	56.91
11	A	1552	1490	1.86
12	A	1528	1467	3.74
13	A	1525	1465	1.37
14	A	1515	1455	0.46
15	A	1451	1393	4.01
16	A	1397	1342	32.04
17	A	1355	1301	0.09
18	A	1347	1294	1.11
19	A	1334	1281	6.88
20	A	1317	1265	5.08
21	A	1291	1239	20.18
22	A	1275	1224	1.99
23	A	1224	1175	22.82
24	A	1213	1164	0.96
25	A	1201	1153	4.54
26	A	1113	1069	67.39
27	A	1081	1038	32.74
28	A	1053	1011	4.13
29	A	994	955	1.13
30	A	980	941	3.75
31	A	959	921	6.71
32	A	899	864	0.06
33	A	881	846	0.15
34	A	823	791	0.85
35	A	772	741	1.92
36	A	627	603	0.47
37	A	539	517	4.95
38	A	473	454	7.96
39	A	358	343	17.92
40	A	295	283	111.24
41	A	180	173	0.94
42	A	31	30	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-2.170	1.266	-0.635
H2	-1.778	1.121	1.072
C3	-1.477	0.794	0.069
H4	-2.069	-1.112	-0.887
H5	-1.992	-1.192	0.864
C6	-1.502	-0.765	-0.017
H7	0.266	-1.415	-1.146
H8	0.201	-2.110	0.475
C9	-0.020	-1.210	-0.107
H10	0.263	2.153	0.252
H11	0.187	1.257	-1.276
C12	-0.013	1.192	-0.198
H13	0.788	0.050	1.460
C14	0.791	0.005	0.357
H15	2.616	0.673	0.199
O16	2.126	-0.098	-0.126

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7572	1.0947	2.3934	2.8840	2.2253	3.6584	4.2718	3.3211	2.7372	2.4420	2.2020	3.8232	3.3677	4.8936	4.5353
H2	1.7572		1.0966	2.9845	2.3317	2.1951	3.9408	3.8356	3.1486	2.4303	3.0644	2.1758	2.8076	2.8911	4.5020	4.2612
C3	1.0947	1.0966		2.2135	2.2004	1.5618	3.0655	3.3786	2.4841	2.2154	2.1887	1.5404	2.7602	2.4187	4.0964	3.7164
H4	2.3934	2.9845	2.2135		1.7543	1.0948	2.3694	2.8286	2.1945	4.1713	3.2943	3.1639	3.8760	3.3130	5.1297	4.3822
H5	2.8840	2.3317	2.2004	1.7543		1.0954	3.0320	2.4093	2.1986	4.0808	3.9144	3.2753	3.1030	3.0720	5.0156	4.3742
C6	2.2253	2.1951	1.5618	1.0948	1.0954		2.1961	2.2248	1.5496	3.4211	2.9192	2.4652	2.8443	2.4473	4.3666	3.6896
H7	3.6584	3.9408	3.0655	2.3694	3.0320	2.1961		1.7648	1.0970	3.8324	2.6763	2.7876	3.0350	2.1330	3.4188	2.4965
H8	4.2718	3.8356	3.3786	2.8286	2.4093	2.2248	1.7648		1.0944	4.2702	3.7951	3.3766	2.4462	2.1991	3.6956	2.8489
C9	3.3211	3.1486	2.4841	2.1945	2.1986	1.5496	1.0970	1.0944		3.3945	2.7376	2.4034	2.1674	1.5327	3.2539	2.4168
H10	2.7372	2.4303	2.2154	4.1713	4.0808	3.4211	3.8324	4.2702	3.3945		1.7726	1.0971	2.4823	2.2153	2.7801	2.9461
H11	2.4420	3.0644	2.1887	3.2943	3.9144	2.9192	2.6763	3.7951	2.7376	1.7726		1.0979	3.0503	2.1446	2.9010	2.6303
C12	2.2020	2.1758	1.5404	3.1639	3.2753	2.4652	2.7876	3.3766	2.4034	1.0971	1.0979		2.1668	1.5373	2.7084	2.4981
H13	3.8232	2.8076	2.7602	3.8760	3.1030	2.8443	3.0350	2.4462	2.1674	2.4823	3.0503	2.1668		1.1043	2.3065	2.0797
C14	3.3677	2.8911	2.4187	3.3130	3.0720	2.4473	2.1330	2.1991	1.5327	2.2153	2.1446	1.5373	1.1043		1.9496	1.4226
H15	4.8936	4.5020	4.0964	5.1297	5.0156	4.3666	3.4188	3.6956	3.2539	2.7801	2.9010	2.7084	2.3065	1.9496		0.9695
O16	4.5353	4.2612	3.7164	4.3822	4.3742	3.6896	2.4965	2.8489	2.4168	2.9461	2.6303	2.4981	2.0797	1.4226	0.9695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.622	H1	C3	C6	112.602
H1	C3	C12	112.271	H2	C3	C6	110.091
H2	C3	C12	110.056	C3	C6	H4	111.639
C3	C6	H5	110.583	C3	C6	C9	105.954
C3	C12	H10	113.207	C3	C12	H11	110.998
C3	C12	C14	103.602	H4	C6	H5	106.448
H4	C6	C9	110.997	H5	C6	C9	111.303
C6	C3	C12	105.239	C6	C9	H7	111.003
C6	C9	H8	113.463	C6	C9	C14	105.130
H7	C9	H8	107.281	H7	C9	C14	107.250
H8	C9	C14	112.595	C9	C14	C12	103.052
C9	C14	H13	109.487	C9	C14	O16	109.673
H10	C12	H11	107.724	H10	C12	C14	113.422
H11	C12	C14	107.783	C12	C14	H13	109.118
C12	C14	O16	115.076	H13	C14	O16	110.145
C14	O16	H15	107.663

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: G3B3

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	CHELPG	AIM	ESP
1	H	0.139	-0.011	0.005	0.002
2	H	0.137	-0.018	-0.004	0.000
3	C	-0.276	0.083	0.004	0.072
4	H	0.140	0.020	0.003	0.054
5	H	0.138	0.016	-0.001	0.051
6	C	-0.277	-0.094	0.003	-0.198
7	H	0.149	0.032	0.015	0.049
8	H	0.141	-0.002	0.009	0.011
9	C	-0.277	0.006	0.014	-0.002
10	H	0.125	0.000	-0.006	0.018
11	H	0.143	0.030	0.008	0.057
12	C	-0.293	-0.120	-0.006	-0.170
13	H	0.107	-0.056	-0.012	-0.029
14	C	0.145	0.397	0.513	0.354
15	H	0.388	0.395	0.539	0.399
16	O	-0.629	-0.677	-1.085	-0.670

	x	y	z	Total
	-0.542	1.180	0.801	1.526
CHELPG	-0.567	1.166	0.785	1.516
AIM	0.768	-0.277	-0.379	0.900
ESP	-0.572	1.163	0.797	1.522

<r²>	166.909
(<r²>)^1/2	12.919

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)