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	hartrees
Energy at 0K	-271.871405
Energy at 298.15K	-271.883423
HF Energy	-271.871405
Nuclear repulsion energy	253.681909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3680	22.26
2	A	3105	2998	74.00
3	A	3092	2985	18.10
4	A	3078	2972	7.44
5	A	3073	2967	46.42
6	A	3058	2952	38.08
7	A	3048	2943	28.25
8	A	3038	2933	21.85
9	A	3031	2926	31.77
10	A	2967	2864	45.41
11	A	1527	1474	3.25
12	A	1503	1451	5.65
13	A	1501	1449	3.08
14	A	1492	1440	1.09
15	A	1427	1378	4.47
16	A	1378	1331	21.26
17	A	1344	1297	0.30
18	A	1335	1289	3.90
19	A	1321	1275	3.91
20	A	1308	1262	4.39
21	A	1277	1233	7.49
22	A	1268	1224	12.49
23	A	1211	1169	14.31
24	A	1204	1163	5.60
25	A	1193	1152	7.20
26	A	1088	1050	51.24
27	A	1072	1035	48.59
28	A	1040	1004	8.92
29	A	994	959	0.52
30	A	974	941	6.97
31	A	951	918	8.15
32	A	894	863	0.04
33	A	876	846	0.05
34	A	818	790	1.45
35	A	771	744	1.40
36	A	626	605	0.45
37	A	540	521	5.67
38	A	472	456	6.95
39	A	359	347	13.10
40	A	269	260	116.92
41	A	179	173	1.19
42	A	28	27	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	-2.041	1.054	-0.891
H2	-1.940	1.270	0.868
C3	-1.484	0.788	0.001
H4	-2.270	-1.266	-0.343
H5	-1.516	-0.992	1.241
C6	-1.458	-0.757	0.173
H7	0.010	-1.070	-1.389
H8	0.227	-2.166	0.001
C9	-0.062	-1.161	-0.306
H10	0.298	2.128	0.284
H11	0.212	1.247	-1.252
C12	0.009	1.182	-0.181
H13	0.665	-0.115	1.411
C14	0.767	-0.045	0.329
H15	2.587	0.650	0.385
O16	2.142	-0.097	-0.051

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7757	1.0853	2.3947	3.0016	2.1804	2.9946	4.0391	3.0274	2.8297	2.2898	2.1742	3.7404	3.2536	4.8181	4.4196
H2	1.7757		1.0922	2.8294	2.3313	2.1960	3.7909	4.1538	3.2881	2.4671	3.0206	2.2149	2.9993	3.0574	4.5944	4.4014
C3	1.0853	1.0922		2.2259	2.1698	1.5547	2.7592	3.4138	2.4314	2.2472	2.1572	1.5546	2.7238	2.4223	4.0910	3.7323
H4	2.3947	2.8294	2.2259		1.7756	1.0886	2.5169	2.6772	2.2108	4.3019	3.6470	3.3490	3.6079	3.3421	5.2720	4.5738
H5	3.0016	2.3313	2.1698	1.7756		1.0947	3.0420	2.4403	2.1299	3.7341	3.7703	3.0126	2.3572	2.6352	4.5018	3.9815
C6	2.1804	2.1960	1.5547	1.0886	1.0947		2.1671	2.2038	1.5304	3.3793	2.9728	2.4576	2.5401	2.3420	4.2882	3.6671
H7	2.9946	3.7909	2.7592	2.5169	3.0420	2.1671		1.7840	1.0891	3.6197	2.3294	2.5555	3.0297	2.1385	3.5695	2.6981
H8	4.0391	4.1538	3.4138	2.6772	2.4403	2.2038	1.7840		1.0905	4.3039	3.6363	3.3605	2.5273	2.2134	3.6942	2.8196
C9	3.0274	3.2881	2.4314	2.2108	2.1299	1.5304	1.0891	1.0905		3.3604	2.6015	2.3475	2.1381	1.5286	3.2826	2.4608
H10	2.8297	2.4671	2.2472	4.3019	3.7341	3.3793	3.6197	4.3039	3.3604		1.7722	1.0922	2.5366	2.2232	2.7262	2.9087
H11	2.2898	3.0206	2.1572	3.6470	3.7703	2.9728	2.3294	3.6363	2.6015	1.7722		1.0924	3.0251	2.1160	2.9460	2.6414
C12	2.1742	2.2149	1.5546	3.3490	3.0126	2.4576	2.5555	3.3605	2.3475	1.0922	1.0924		2.1551	1.5297	2.6922	2.4904
H13	3.7404	2.9993	2.7238	3.6079	2.3572	2.5401	3.0297	2.5273	2.1381	2.5366	3.0251	2.1551		1.0891	2.3090	2.0780
C14	3.2536	3.0574	2.4223	3.3421	2.6352	2.3420	2.1385	2.2134	1.5286	2.2232	2.1160	1.5297	1.0891		1.9486	1.4270
H15	4.8181	4.5944	4.0910	5.2720	4.5018	4.2882	3.5695	3.6942	3.2826	2.7262	2.9460	2.6922	2.3090	1.9486		0.9726
O16	4.4196	4.4014	3.7323	4.5738	3.9815	3.6671	2.6981	2.8196	2.4608	2.9087	2.6414	2.4904	2.0780	1.4270	0.9726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.266	H1	C3	C6	110.085
H1	C3	C12	109.610	H2	C3	C6	110.911
H2	C3	C12	112.438	C3	C6	H4	113.550
C3	C6	H5	108.722	C3	C6	C9	104.013
C3	C12	H10	115.102	C3	C12	H11	107.890
C3	C12	C14	103.509	H4	C6	H5	108.837
H4	C6	C9	114.106	H5	C6	C9	107.293
C6	C3	C12	104.444	C6	C9	H7	110.517
C6	C9	H8	113.396	C6	C9	C14	99.921
H7	C9	H8	109.866	H7	C9	C14	108.391
H8	C9	C14	114.323	C9	C14	C12	100.274
C9	C14	H13	108.352	C9	C14	O16	112.684
H10	C12	H11	108.433	H10	C12	C14	114.956
H11	C12	C14	106.411	C12	C14	H13	109.610
C12	C14	O16	114.722	H13	C14	O16	110.635
C14	O16	H15	107.075

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3LYP/TZVP

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	0.129
2	H	0.119
3	C	-0.263
4	H	0.122
5	H	0.123
6	C	-0.248
7	H	0.130
8	H	0.128
9	C	-0.234
10	H	0.122
11	H	0.121
12	C	-0.233
13	H	0.105
14	C	-0.021
15	H	0.260
16	O	-0.359

	x	y	z	Total
	-0.680	1.225	0.869	1.648
CHELPG
AIM
ESP

	x	y	z
x	9.770	0.172	-0.024
y	0.172	9.222	0.065
z	-0.024	0.065	8.089

<r²>	167.114
(<r²>)^1/2	12.927

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)