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	hartrees
Energy at 0K	-271.468363
Energy at 298.15K	-271.480277
Nuclear repulsion energy	252.961102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3627	4.82
2	A	3044	3012	78.50
3	A	3030	2998	19.46
4	A	3016	2984	12.27
5	A	3012	2980	47.64
6	A	2994	2963	42.01
7	A	2983	2952	29.42
8	A	2970	2939	27.38
9	A	2964	2933	34.95
10	A	2880	2851	60.22
11	A	1485	1469	3.72
12	A	1460	1444	7.46
13	A	1457	1441	2.43
14	A	1449	1434	2.41
15	A	1396	1382	2.70
16	A	1337	1323	32.17
17	A	1301	1287	0.04
18	A	1288	1274	9.42
19	A	1281	1268	5.86
20	A	1262	1249	6.66
21	A	1246	1233	8.31
22	A	1231	1219	12.12
23	A	1178	1166	9.17
24	A	1165	1152	8.11
25	A	1160	1148	4.09
26	A	1071	1060	44.85
27	A	1055	1044	44.35
28	A	1026	1015	10.66
29	A	970	960	0.58
30	A	947	937	12.09
31	A	932	922	5.02
32	A	881	872	0.08
33	A	864	855	0.05
34	A	797	788	1.95
35	A	754	746	1.31
36	A	599	593	0.72
37	A	526	521	5.52
38	A	457	452	8.10
39	A	352	348	25.22
40	A	296	293	108.80
41	A	181	179	0.75
42	A	33	32	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	2.213	-1.306	-0.519
H2	1.711	-1.041	1.155
C3	1.474	-0.785	0.108
H4	1.960	1.027	-1.048
H5	2.106	1.247	0.694
C6	1.499	0.759	-0.084
H7	-0.337	1.523	-1.041
H8	-0.160	2.068	0.633
C9	0.017	1.218	-0.042
H10	-0.258	-2.170	0.207
H11	-0.147	-1.224	-1.300
C12	0.027	-1.190	-0.210
H13	-0.819	-0.110	1.470
C14	-0.795	-0.022	0.361
H15	-2.622	-0.679	0.155
O16	-2.123	0.098	-0.150

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7672	1.1005	2.4053	2.8286	2.2280	3.8442	4.2829	3.3797	2.7168	2.4877	2.2112	3.8187	3.3872	4.9224	4.5724
H2	1.7672		1.1035	3.0315	2.3679	2.1959	3.9480	3.6659	3.0669	2.4589	3.0839	2.1724	2.7145	2.8189	4.4616	4.2064
C3	1.1005	1.1035		2.2031	2.2075	1.5563	3.1500	3.3292	2.4812	2.2198	2.1914	1.5357	2.7511	2.4069	4.0977	3.7120
H4	2.4053	3.0315	2.2031		1.7618	1.1009	2.3496	2.8990	2.1962	4.0882	3.0930	3.0579	3.9183	3.2668	5.0350	4.2818
H5	2.8286	2.3679	2.2075	1.7618		1.1007	3.0090	2.4110	2.2155	4.1839	3.8936	3.3288	3.3171	3.1837	5.1344	4.4629
C6	2.2280	2.1959	1.5563	1.1009	1.1007		2.2069	2.2318	1.5526	3.4286	2.8500	2.4462	2.9235	2.4641	4.3722	3.6826
H7	3.8442	3.9480	3.1500	2.3496	3.0090	2.2069		1.7696	1.1025	3.8990	2.7653	2.8602	3.0331	2.1355	3.3912	2.4519
H8	4.2829	3.6659	3.3292	2.8990	2.4110	2.2318	1.7696		1.1000	4.2607	3.8177	3.3704	2.4241	2.2006	3.7201	2.8893
C9	3.3797	3.0669	2.4812	2.1962	2.2155	1.5526	1.1025	1.1000		3.4085	2.7518	2.4137	2.1788	1.5354	3.2562	2.4173
H10	2.7168	2.4589	2.2198	4.0882	4.1839	3.4286	3.8990	4.2607	3.4085		1.7835	1.1029	2.4807	2.2201	2.7959	2.9579
H11	2.4877	3.0839	2.1914	3.0930	3.8936	2.8500	2.7653	3.8177	2.7518	1.7835		1.1045	3.0602	2.1509	2.9224	2.6404
C12	2.2112	2.1724	1.5357	3.0579	3.3288	2.4462	2.8602	3.3704	2.4137	1.1029	1.1045		2.1688	1.5384	2.7225	2.5064
H13	3.8187	2.7145	2.7511	3.9183	3.3171	2.9235	3.0331	2.4241	2.1788	2.4807	3.0602	2.1688		1.1119	2.3030	2.0893
C14	3.3872	2.8189	2.4069	3.2668	3.1837	2.4641	2.1355	2.2006	1.5354	2.2201	2.1509	1.5384	1.1119		1.9533	1.4281
H15	4.9224	4.4616	4.0977	5.0350	5.1344	4.3722	3.3912	3.7201	3.2562	2.7959	2.9224	2.7225	2.3030	1.9533		0.9728
O16	4.5724	4.2064	3.7120	4.2818	4.4629	3.6826	2.4519	2.8893	2.4173	2.9579	2.6404	2.5064	2.0893	1.4281	0.9728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.604	H1	C3	C6	112.860
H1	C3	C12	112.981	H2	C3	C6	110.131
H2	C3	C12	109.709	C3	C6	H4	110.845
C3	C6	H5	111.210	C3	C6	C9	105.900
C3	C12	H10	113.534	C3	C12	H11	111.146
C3	C12	C14	103.061	H4	C6	H5	106.298
H4	C6	C9	110.564	H5	C6	C9	112.105
C6	C3	C12	104.580	C6	C9	H7	111.313
C6	C9	H8	113.475	C6	C9	C14	105.867
H7	C9	H8	106.928	H7	C9	C14	106.955
H8	C9	C14	112.179	C9	C14	C12	103.486
C9	C14	H13	109.737	C9	C14	O16	109.258
H10	C12	H11	107.793	H10	C12	C14	113.368
H11	C12	C14	107.814	C12	C14	H13	108.771
C12	C14	O16	115.271	H13	C14	O16	110.066
C14	O16	H15	107.378

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	0.219
2	H	0.213
3	C	-0.443
4	H	0.219
5	H	0.216
6	C	-0.419
7	H	0.227
8	H	0.219
9	C	-0.436
10	H	0.203
11	H	0.214
12	C	-0.440
13	H	0.182
14	C	-0.012
15	H	0.372
16	O	-0.531

	x	y	z	Total
	0.424	-1.226	0.835	1.543
CHELPG
AIM
ESP

	x	y	z
x	9.539	0.213	0.005
y	0.213	9.051	-0.088
z	0.005	-0.088	7.937

<r²>	167.462
(<r²>)^1/2	12.941

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)