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	hartrees
Energy at 0K	-270.284787
Energy at 298.15K	-270.296783
Nuclear repulsion energy	251.613269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3468	3346	0.53
2	A	3141	3031	56.79
3	A	3128	3018	15.00
4	A	3114	3005	5.28
5	A	3105	2996	27.36
6	A	3087	2979	17.49
7	A	3079	2971	29.11
8	A	3070	2962	21.04
9	A	3063	2956	23.83
10	A	2989	2884	49.03
11	A	1574	1518	2.86
12	A	1554	1500	7.65
13	A	1549	1494	3.41
14	A	1540	1486	2.08
15	A	1446	1395	2.34
16	A	1395	1346	16.22
17	A	1365	1318	1.27
18	A	1357	1309	2.59
19	A	1347	1300	6.61
20	A	1330	1283	1.58
21	A	1308	1262	18.25
22	A	1286	1241	3.64
23	A	1232	1188	13.67
24	A	1218	1176	7.34
25	A	1209	1166	10.61
26	A	1082	1044	15.19
27	A	1057	1020	53.03
28	A	1037	1001	12.59
29	A	1008	973	1.33
30	A	984	950	5.71
31	A	942	909	11.58
32	A	889	858	0.19
33	A	864	833	0.20
34	A	828	799	1.18
35	A	772	745	3.91
36	A	639	617	0.67
37	A	541	522	2.34
38	A	457	441	10.20
39	A	338	326	33.83
40	A	307	296	108.28
41	A	173	167	1.42
42	A	12	12	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	-2.172	1.243	-0.678
H2	-1.814	1.121	1.052
C3	-1.497	0.794	0.055
H4	-2.068	-1.135	-0.886
H5	-1.978	-1.198	0.878
C6	-1.507	-0.781	-0.017
H7	0.290	-1.376	-1.147
H8	0.214	-2.113	0.468
C9	-0.010	-1.211	-0.107
H10	0.238	2.162	0.270
H11	0.199	1.248	-1.262
C12	-0.020	1.201	-0.189
H13	0.771	0.054	1.483
C14	0.788	0.013	0.382
H15	2.655	0.690	0.188
O16	2.143	-0.099	-0.138

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7701	1.0931	2.3887	2.9006	2.2305	3.6249	4.2736	3.3195	2.7479	2.4423	2.2073	3.8395	3.3757	4.9355	4.5511
H2	1.7701		1.0952	2.9846	2.3311	2.2034	3.9364	3.8609	3.1674	2.4292	3.0692	2.1824	2.8291	2.9058	4.5719	4.3082
C3	1.0931	1.0952		2.2206	2.2076	1.5765	3.0573	3.3975	2.5010	2.2197	2.1954	1.5517	2.7799	2.4364	4.1557	3.7531
H4	2.3887	2.9846	2.2206		1.7677	1.0933	2.3847	2.8281	2.2017	4.1856	3.3104	3.1839	3.8842	3.3288	5.1761	4.4008
H5	2.9006	2.3311	2.2076	1.7677		1.0941	3.0460	2.4104	2.2006	4.0699	3.9119	3.2755	3.0810	3.0600	5.0505	4.3848
C6	2.2305	2.2034	1.5765	1.0933	1.0941		2.2043	2.2290	1.5594	3.4331	2.9288	2.4840	2.8524	2.4607	4.4190	3.7151
H7	3.6249	3.9364	3.0573	2.3847	3.0460	2.2043		1.7771	1.0953	3.8114	2.6281	2.7671	3.0323	2.1249	3.4124	2.4665
H8	4.2736	3.8609	3.3975	2.8281	2.4104	2.2290	1.7771		1.0927	4.2787	3.7798	3.3865	2.4567	2.2035	3.7270	2.8539
C9	3.3195	3.1674	2.5010	2.2017	2.2006	1.5594	1.0953	1.0927		3.4026	2.7248	2.4137	2.1770	1.5409	3.2871	2.4239
H10	2.7479	2.4292	2.2197	4.1856	4.0699	3.4331	3.8114	4.2787	3.4026		1.7845	1.0953	2.4887	2.2205	2.8315	2.9846
H11	2.4423	3.0692	2.1954	3.3104	3.9119	2.9288	2.6281	3.7798	2.7248	1.7845		1.0961	3.0472	2.1384	2.9062	2.6183
C12	2.2073	2.1824	1.5517	3.1839	3.2755	2.4840	2.7671	3.3865	2.4137	1.0953	1.0961		2.1763	1.5460	2.7497	2.5244
H13	3.8395	2.8291	2.7799	3.8842	3.0810	2.8524	3.0323	2.4567	2.1770	2.4887	3.0472	2.1763		1.1020	2.3728	2.1294
C14	3.3757	2.9058	2.4364	3.3288	3.0600	2.4607	2.1249	2.2035	1.5409	2.2205	2.1384	1.5460	1.1020		1.9956	1.4561
H15	4.9355	4.5719	4.1557	5.1761	5.0505	4.4190	3.4124	3.7270	3.2871	2.8315	2.9062	2.7497	2.3728	1.9956		0.9952
O16	4.5511	4.3082	3.7531	4.4008	4.3848	3.7151	2.4665	2.8539	2.4239	2.9846	2.6183	2.5244	2.1294	1.4561	0.9952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.974	H1	C3	C6	112.067
H1	C3	C12	111.977	H2	C3	C6	109.803
H2	C3	C12	109.873	C3	C6	H4	111.261
C3	C6	H5	110.194	C3	C6	C9	105.786
C3	C12	H10	112.844	C3	C12	H11	110.847
C3	C12	C14	103.724	H4	C6	H5	107.823
H4	C6	C9	110.967	H5	C6	C9	110.838
C6	C3	C12	105.132	C6	C9	H7	111.059
C6	C9	H8	113.202	C6	C9	C14	105.061
H7	C9	H8	108.627	H7	C9	C14	106.195
H8	C9	C14	112.470	C9	C14	C12	102.875
C9	C14	H13	109.802	C9	C14	O16	107.924
H10	C12	H11	109.045	H10	C12	C14	113.323
H11	C12	C14	106.836	C12	C14	H13	109.399
C12	C14	O16	114.436	H13	C14	O16	111.957
C14	O16	H15	107.506

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3LYP/3-21G

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	ESP
1	H	0.194	0.043
2	H	0.191	0.042
3	C	-0.383	-0.044
4	H	0.195	0.073
5	H	0.191	0.069
6	C	-0.382	-0.201
7	H	0.209	0.080
8	H	0.193	0.045
9	C	-0.372	-0.099
10	H	0.177	0.044
11	H	0.202	0.085
12	C	-0.398	-0.211
13	H	0.169	-0.007
14	C	0.035	0.340
15	H	0.330	0.394
16	O	-0.549	-0.654

	x	y	z	Total
	-0.526	1.261	0.873	1.621
CHELPG
AIM
ESP	-0.552	1.250	0.867	1.618

	x	y	z
x	8.243	0.304	-0.013
y	0.304	7.600	0.118
z	-0.013	0.118	6.772

<r²>	168.655
(<r²>)^1/2	12.987

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)