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	hartrees
Energy at 0K	-271.700955
Energy at 298.15K
HF Energy	-271.700955
Nuclear repulsion energy	253.403548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3692	14.04
2	A	3058	3015	83.90
3	A	3044	3001	21.32
4	A	3030	2988	12.18
5	A	3025	2983	48.66
6	A	3008	2966	45.95
7	A	2997	2955	31.73
8	A	2987	2945	27.15
9	A	2979	2938	36.94
10	A	2899	2859	54.50
11	A	1491	1470	2.37
12	A	1469	1448	3.82
13	A	1466	1446	1.82
14	A	1459	1439	0.84
15	A	1394	1374	3.50
16	A	1346	1327	24.50
17	A	1308	1289	0.05
18	A	1301	1283	3.42
19	A	1290	1272	5.32
20	A	1273	1255	4.32
21	A	1251	1234	10.80
22	A	1238	1221	7.52
23	A	1184	1167	8.31
24	A	1172	1156	11.13
25	A	1165	1149	2.33
26	A	1061	1046	37.26
27	A	1046	1031	58.70
28	A	1017	1003	12.58
29	A	971	958	0.74
30	A	951	937	7.00
31	A	933	920	7.03
32	A	874	862	0.08
33	A	858	846	0.05
34	A	799	788	1.37
35	A	756	746	1.20
36	A	610	602	0.46
37	A	527	520	5.68
38	A	461	455	5.77
39	A	352	347	11.01
40	A	261	257	96.88
41	A	176	173	0.84
42	A	23i	23i	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	-2.189	1.289	-0.564
H2	-1.727	1.079	1.120
C3	-1.471	0.792	0.093
H4	-2.017	-1.060	-0.966
H5	-2.049	-1.215	0.782
C6	-1.503	-0.759	-0.049
H7	0.291	-1.469	-1.097
H8	0.175	-2.086	0.551
C9	-0.022	-1.214	-0.078
H10	0.266	2.155	0.219
H11	0.159	1.232	-1.292
C12	-0.019	1.188	-0.210
H13	0.795	0.079	1.457
C14	0.789	0.012	0.355
H15	2.617	0.674	0.179
O16	2.129	-0.098	-0.132

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7584	1.0934	2.3903	2.8464	2.2210	3.7479	4.2695	3.3474	2.7185	2.4591	2.2014	3.8020	3.3685	4.9025	4.5561
H2	1.7584		1.0959	3.0020	2.3410	2.1899	3.9344	3.7363	3.0991	2.4370	3.0653	2.1676	2.7339	2.8377	4.4633	4.2212
C3	1.0934	1.0959		2.2028	2.1988	1.5579	3.1040	3.3470	2.4812	2.2112	2.1839	1.5355	2.7390	2.4050	4.0908	3.7150
H4	2.3903	3.0020	2.2028		1.7547	1.0936	2.3478	2.8567	2.1896	4.1175	3.1774	3.1015	3.8829	3.2814	5.0790	4.3371
H5	2.8464	2.3410	2.1988	1.7547		1.0938	3.0112	2.3995	2.2019	4.1263	3.8935	3.2981	3.1961	3.1202	5.0695	4.4194
C6	2.2210	2.1899	1.5579	1.0936	1.0938		2.1952	2.2219	1.5497	3.4188	2.8755	2.4531	2.8721	2.4510	4.3678	3.6919
H7	3.7479	3.9344	3.1040	2.3478	3.0112	2.1952		1.7636	1.0956	3.8555	2.7115	2.8182	3.0288	2.1329	3.4105	2.4877
H8	4.2695	3.7363	3.3470	2.8567	2.3995	2.2219	1.7636		1.0929	4.2544	3.7957	3.3669	2.4270	2.1940	3.7037	2.8694
C9	3.3474	3.0991	2.4812	2.1896	2.2019	1.5497	1.0956	1.0929		3.3943	2.7370	2.4061	2.1671	1.5322	3.2550	2.4234
H10	2.7185	2.4370	2.2112	4.1175	4.1263	3.4188	3.8555	4.2544	3.3943		1.7741	1.0955	2.4739	2.2100	2.7789	2.9441
H11	2.4591	3.0653	2.1839	3.1774	3.8935	2.8755	2.7115	3.7957	2.7370	1.7741		1.0971	3.0485	2.1450	2.9191	2.6452
C12	2.2014	2.1676	1.5355	3.1015	3.2981	2.4531	2.8182	3.3669	2.4061	1.0955	1.0971		2.1618	1.5350	2.7139	2.5045
H13	3.8020	2.7339	2.7390	3.8829	3.1961	2.8721	3.0288	2.4270	2.1671	2.4739	3.0485	2.1618		1.1038	2.3041	2.0821
C14	3.3685	2.8377	2.4050	3.2814	3.1202	2.4510	2.1329	2.1940	1.5322	2.2100	2.1450	1.5350	1.1038		1.9527	1.4300
H15	4.9025	4.4633	4.0908	5.0790	5.0695	4.3678	3.4105	3.7037	3.2550	2.7789	2.9191	2.7139	2.3041	1.9527		0.9649
O16	4.5561	4.2212	3.7150	4.3371	4.4194	3.6919	2.4877	2.8694	2.4234	2.9441	2.6452	2.5045	2.0821	1.4300	0.9649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.660	H1	C3	C6	112.610
H1	C3	C12	112.417	H2	C3	C6	110.024
H2	C3	C12	109.898	C3	C6	H4	111.623
C3	C6	H5	110.575	C3	C6	C9	105.946
C3	C12	H10	113.294	C3	C12	H11	110.951
C3	C12	C14	103.494	H4	C6	H5	106.515
H4	C6	C9	111.080	H5	C6	C9	111.182
C6	C3	C12	105.262	C6	C9	H7	110.935
C6	C9	H8	113.493	C6	C9	C14	105.045
H7	C9	H8	107.368	H7	C9	C14	107.165
H8	C9	C14	112.705	C9	C14	C12	103.062
C9	C14	H13	109.350	C9	C14	O16	110.124
H10	C12	H11	107.849	H10	C12	C14	113.476
H11	C12	C14	107.649	C12	C14	H13	108.891
C12	C14	O16	115.345	H13	C14	O16	109.789
C14	O16	H15	107.992

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B97D3/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	0.069
2	H	0.062
3	C	-0.146
4	H	0.070
5	H	0.068
6	C	-0.144
7	H	0.061
8	H	0.069
9	C	-0.122
10	H	0.059
11	H	0.055
12	C	-0.118
13	H	0.030
14	C	0.122
15	H	0.190
16	O	-0.327

	x	y	z	Total
	-0.534	1.105	0.756	1.442
CHELPG
AIM
ESP

	x	y	z
x	10.121	0.182	-0.006
y	0.182	9.554	0.062
z	-0.006	0.062	8.298

<r²>	167.111
(<r²>)^1/2	12.927

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)