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	hartrees
Energy at 0K	-271.592397
Energy at 298.15K
HF Energy	-271.592397
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3591	5.80
2	A	3070	3010	91.54
3	A	3059	2999	22.17
4	A	3044	2984	5.60
5	A	3037	2977	52.55
6	A	3015	2956	39.61
7	A	3006	2947	37.71
8	A	2998	2939	28.07
9	A	2990	2932	40.12
10	A	2899	2842	67.19
11	A	1521	1491	1.72
12	A	1498	1468	3.37
13	A	1494	1465	1.09
14	A	1485	1456	0.35
15	A	1421	1393	3.70
16	A	1367	1340	32.18
17	A	1324	1298	0.14
18	A	1315	1290	0.94
19	A	1308	1282	6.45
20	A	1287	1262	5.44
21	A	1268	1243	17.08
22	A	1247	1223	1.29
23	A	1198	1174	19.10
24	A	1186	1163	2.99
25	A	1178	1155	2.09
26	A	1080	1059	58.58
27	A	1057	1036	41.46
28	A	1032	1011	7.51
29	A	977	957	1.37
30	A	962	943	3.67
31	A	943	924	7.24
32	A	882	865	0.05
33	A	864	847	0.11
34	A	808	792	0.86
35	A	758	743	1.96
36	A	615	602	0.53
37	A	528	517	5.08
38	A	467	457	7.37
39	A	351	344	17.77
40	A	290	284	106.11
41	A	178	174	0.76
42	A	35i	34i	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.179	1.271	-0.626
H2	-1.767	1.123	1.084
C3	-1.477	0.797	0.074
H4	-2.079	-1.112	-0.883
H5	-1.989	-1.193	0.875
C6	-1.504	-0.765	-0.014
H7	0.261	-1.407	-1.160
H8	0.203	-2.118	0.463
C9	-0.021	-1.212	-0.114
H10	0.269	2.159	0.237
H11	0.181	1.246	-1.289
C12	-0.013	1.192	-0.206
H13	0.774	0.051	1.464
C14	0.790	0.004	0.356
H15	2.604	0.692	0.197
O16	2.134	-0.100	-0.117

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7656	1.0986	2.3991	2.8918	2.2309	3.6616	4.2834	3.3286	2.7431	2.4508	2.2071	3.8180	3.3741	4.8878	4.5540
H2	1.7656		1.1006	2.9939	2.3359	2.1999	3.9435	3.8436	3.1518	2.4367	3.0733	2.1788	2.7842	2.8852	4.4816	4.2616
C3	1.0986	1.1006		2.2186	2.2055	1.5648	3.0661	3.3873	2.4878	2.2207	2.1930	1.5420	2.7492	2.4188	4.0850	3.7262
H4	2.3991	2.9939	2.2186		1.7625	1.0987	2.3742	2.8343	2.1990	4.1795	3.2911	3.1675	3.8733	3.3185	5.1339	4.4004
H5	2.8918	2.3359	2.2055	1.7625		1.0993	3.0412	2.4149	2.2026	4.0917	3.9170	3.2804	3.0869	3.0704	5.0115	4.3798
C6	2.2309	2.1999	1.5648	1.0987	1.0993		2.2000	2.2299	1.5517	3.4289	2.9173	2.4676	2.8353	2.4477	4.3644	3.7001
H7	3.6616	3.9435	3.0661	2.3742	3.0412	2.2000		1.7732	1.1008	3.8302	2.6575	2.7820	3.0458	2.1377	3.4270	2.5117
H8	4.2834	3.8436	3.3873	2.8343	2.4149	2.2299	1.7732		1.0981	4.2836	3.7934	3.3839	2.4561	2.2043	3.7061	2.8531
C9	3.3286	3.1518	2.4878	2.1990	2.2026	1.5517	1.1008	1.0981		3.4011	2.7315	2.4050	2.1719	1.5350	3.2581	2.4254
H10	2.7431	2.4367	2.2207	4.1795	4.0917	3.4289	3.8302	4.2836	3.4011		1.7813	1.1009	2.4908	2.2204	2.7581	2.9507
H11	2.4508	3.0733	2.1930	3.2911	3.9170	2.9173	2.6575	3.7934	2.7315	1.7813		1.1018	3.0600	2.1498	2.8968	2.6461
C12	2.2071	2.1788	1.5420	3.1675	3.2804	2.4676	2.7820	3.3839	2.4050	1.1009	1.1018		2.1708	1.5404	2.6953	2.5076
H13	3.8180	2.7842	2.7492	3.8733	3.0869	2.8353	3.0458	2.4561	2.1719	2.4908	3.0600	2.1708		1.1097	2.3168	2.0916
C14	3.3741	2.8852	2.4188	3.3185	3.0704	2.4477	2.1377	2.2043	1.5350	2.2204	2.1498	1.5404	1.1097		1.9469	1.4286
H15	4.8878	4.4816	4.0850	5.1339	5.0115	4.3644	3.4270	3.7061	3.2581	2.7581	2.8968	2.6953	2.3168	1.9469		0.9732
O16	4.5540	4.2616	3.7262	4.4004	4.3798	3.7001	2.5117	2.8531	2.4254	2.9507	2.6461	2.5076	2.0916	1.4286	0.9732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.653	H1	C3	C6	112.710
H1	C3	C12	112.435	H2	C3	C6	110.038
H2	C3	C12	109.845	C3	C6	H4	111.673
C3	C6	H5	110.597	C3	C6	C9	105.928
C3	C12	H10	113.361	C3	C12	H11	110.926
C3	C12	C14	103.449	H4	C6	H5	106.465
H4	C6	C9	111.075	H5	C6	C9	111.184
C6	C3	C12	105.188	C6	C9	H7	110.910
C6	C9	H8	113.604	C6	C9	C14	104.988
H7	C9	H8	107.340	H7	C9	C14	107.088
H8	C9	C14	112.771	C9	C14	C12	102.929
C9	C14	H13	109.343	C9	C14	O16	109.924
H10	C12	H11	107.808	H10	C12	C14	113.572
H11	C12	C14	107.592	C12	C14	H13	108.876
C12	C14	O16	115.324	H13	C14	O16	110.132
C14	O16	H15	107.063

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B97D3/6-31G*

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	0.144
2	H	0.142
3	C	-0.286
4	H	0.145
5	H	0.143
6	C	-0.287
7	H	0.153
8	H	0.146
9	C	-0.286
10	H	0.130
11	H	0.147
12	C	-0.302
13	H	0.111
14	C	0.128
15	H	0.383
16	O	-0.612

	x	y	z	Total
	-0.553	1.174	0.746	1.497
CHELPG
AIM
ESP

	x	y	z
x	8.805	0.224	-0.015
y	0.224	8.269	0.092
z	-0.015	0.092	7.362

<r²>	167.323
(<r²>)^1/2	12.935

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)