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	hartrees
Energy at 0K	-271.748371
Energy at 298.15K	-271.760443
Nuclear repulsion energy	254.314396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3882	3720	29.35
2	A	3146	3014	70.11
3	A	3133	3002	16.05
4	A	3120	2990	9.77
5	A	3114	2984	35.03
6	A	3090	2961	36.45
7	A	3078	2950	33.60
8	A	3070	2942	24.60
9	A	3061	2934	32.37
10	A	2999	2874	44.60
11	A	1513	1449	3.76
12	A	1486	1424	6.43
13	A	1483	1421	2.89
14	A	1472	1411	1.60
15	A	1422	1363	4.09
16	A	1374	1317	31.87
17	A	1334	1278	0.03
18	A	1321	1266	2.22
19	A	1314	1259	10.51
20	A	1291	1237	4.92
21	A	1271	1218	13.95
22	A	1263	1210	3.28
23	A	1209	1159	21.42
24	A	1200	1150	1.08
25	A	1188	1139	1.95
26	A	1121	1075	59.58
27	A	1094	1048	35.05
28	A	1068	1024	7.15
29	A	988	947	0.38
30	A	977	936	8.26
31	A	961	921	2.73
32	A	913	875	0.11
33	A	897	859	0.09
34	A	818	784	1.06
35	A	772	740	1.27
36	A	625	599	0.46
37	A	543	520	5.89
38	A	466	447	5.67
39	A	362	347	11.97
40	A	277	266	103.38
41	A	179	172	1.27
42	A	37	36	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-2.182	1.283	-0.575
H2	-1.729	1.083	1.115
C3	-1.465	0.788	0.090
H4	-2.020	-1.066	-0.955
H5	-2.034	-1.211	0.796
C6	-1.495	-0.757	-0.044
H7	0.291	-1.458	-1.105
H8	0.183	-2.085	0.542
C9	-0.020	-1.208	-0.083
H10	0.267	2.152	0.226
H11	0.163	1.233	-1.292
C12	-0.017	1.184	-0.208
H13	0.795	0.075	1.456
C14	0.786	0.012	0.353
H15	2.620	0.655	0.189
O16	2.115	-0.096	-0.131

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7607	1.0961	2.3857	2.8503	2.2169	3.7302	4.2643	3.3349	2.7182	2.4523	2.1971	3.8003	3.3587	4.9021	4.5341
H2	1.7607		1.0983	2.9981	2.3365	2.1867	3.9329	3.7440	3.0987	2.4315	3.0648	2.1654	2.7386	2.8372	4.4665	4.2085
C3	1.0961	1.0983		2.1995	2.1949	1.5505	3.0919	3.3425	2.4701	2.2084	2.1816	1.5303	2.7349	2.3950	4.0882	3.6938
H4	2.3857	2.9981	2.1995		1.7568	1.0963	2.3494	2.8517	2.1864	4.1205	3.1886	3.1036	3.8779	3.2777	5.0795	4.3261
H5	2.8503	2.3365	2.1949	1.7568		1.0965	3.0135	2.3956	2.1965	4.1140	3.8936	3.2882	3.1764	3.1048	5.0506	4.3941
C6	2.2169	2.1867	1.5505	1.0963	1.0965		2.1931	2.2187	1.5426	3.4107	2.8750	2.4446	2.8606	2.4388	4.3564	3.6703
H7	3.7302	3.9329	3.0919	2.3494	3.0135	2.1931		1.7663	1.0980	3.8478	2.7011	2.8076	3.0272	2.1286	3.4006	2.4756
H8	4.2643	3.7440	3.3425	2.8517	2.3956	2.2187	1.7663		1.0957	4.2493	3.7917	3.3604	2.4238	2.1901	3.6847	2.8531
C9	3.3349	3.0987	2.4701	2.1864	2.1965	1.5426	1.0980	1.0957		3.3863	2.7309	2.3959	2.1629	1.5256	3.2432	2.4076
H10	2.7182	2.4315	2.2084	4.1205	4.1140	3.4107	3.8478	4.2493	3.3863		1.7774	1.0980	2.4706	2.2056	2.7888	2.9319
H11	2.4523	3.0648	2.1816	3.1886	3.8936	2.8750	2.7011	3.7917	2.7309	1.7774		1.0995	3.0483	2.1412	2.9261	2.6316
C12	2.1971	2.1654	1.5303	3.1036	3.2882	2.4446	2.8076	3.3604	2.3959	1.0980	1.0995		2.1589	1.5279	2.7190	2.4883
H13	3.8003	2.7386	2.7349	3.8779	3.1764	2.8606	3.0272	2.4238	2.1629	2.4706	3.0483	2.1589		1.1051	2.2966	2.0708
C14	3.3587	2.8372	2.3950	3.2777	3.1048	2.4388	2.1286	2.1901	1.5256	2.2056	2.1412	1.5279	1.1051		1.9509	1.4182
H15	4.9021	4.4665	4.0882	5.0795	5.0506	4.3564	3.4006	3.6847	3.2432	2.7888	2.9261	2.7190	2.2966	1.9509		0.9605
O16	4.5341	4.2085	3.6938	4.3261	4.3941	3.6703	2.4756	2.8531	2.4076	2.9319	2.6316	2.4883	2.0708	1.4182	0.9605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.711	H1	C3	C6	112.663
H1	C3	C12	112.506	H2	C3	C6	110.117
H2	C3	C12	109.844	C3	C6	H4	111.255
C3	C6	H5	110.874	C3	C6	C9	105.993
C3	C12	H10	113.308	C3	C12	H11	111.053
C3	C12	C14	103.100	H4	C6	H5	106.490
H4	C6	C9	110.759	H5	C6	C9	111.552
C6	C3	C12	105.030	C6	C9	H7	111.189
C6	C9	H8	113.398	C6	C9	C14	105.282
H7	C9	H8	107.249	H7	C9	C14	107.322
H8	C9	C14	112.295	C9	C14	C12	103.372
C9	C14	H13	109.564	C9	C14	O16	109.685
H10	C12	H11	107.961	H10	C12	C14	113.249
H11	C12	C14	108.053	C12	C14	H13	109.097
C12	C14	O16	115.207	H13	C14	O16	109.678
C14	O16	H15	108.665

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.265
2	H	-0.294
3	C	0.494
4	H	-0.243
5	H	-0.232
6	C	0.664
7	H	-0.237
8	H	-0.238
9	C	0.343
10	H	-0.244
11	H	-0.243
12	C	0.529
13	H	-0.359
14	C	0.805
15	H	0.113
16	O	-0.593

	x	y	z	Total
	-0.685	1.139	0.827	1.565
CHELPG
AIM
ESP

	x	y	z
x	10.350	0.118	-0.046
y	0.118	9.704	0.030
z	-0.046	0.030	8.409

<r²>	166.034
(<r²>)^1/2	12.885

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)