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	hartrees
Energy at 0K	-271.879623
Energy at 298.15K	-271.891661
HF Energy	-271.879623
Nuclear repulsion energy	253.890133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3693	26.75
2	A	3099	2998	71.01
3	A	3085	2984	16.68
4	A	3071	2972	13.67
5	A	3068	2968	40.78
6	A	3054	2955	40.80
7	A	3043	2944	25.62
8	A	3030	2931	25.43
9	A	3025	2926	27.75
10	A	2966	2870	40.29
11	A	1523	1473	3.01
12	A	1500	1451	5.30
13	A	1498	1449	2.20
14	A	1491	1442	1.52
15	A	1420	1374	4.87
16	A	1375	1331	20.40
17	A	1341	1297	0.03
18	A	1333	1290	3.21
19	A	1319	1276	4.88
20	A	1302	1260	5.45
21	A	1280	1239	1.07
22	A	1264	1223	18.80
23	A	1211	1171	4.91
24	A	1199	1160	10.96
25	A	1188	1149	9.14
26	A	1086	1051	54.53
27	A	1071	1036	45.97
28	A	1036	1002	9.68
29	A	994	962	0.34
30	A	969	937	8.73
31	A	948	917	5.96
32	A	892	863	0.07
33	A	875	847	0.06
34	A	816	789	1.60
35	A	775	750	1.01
36	A	620	600	0.43
37	A	538	521	5.65
38	A	469	454	6.56
39	A	360	348	10.16
40	A	269	260	104.30
41	A	184	178	1.13
42	A	36	35	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.161	1.262	-0.632
H2	-1.774	1.117	1.067
C3	-1.473	0.793	0.070
H4	-2.063	-1.104	-0.886
H5	-1.990	-1.186	0.858
C6	-1.500	-0.761	-0.018
H7	0.261	-1.419	-1.138
H8	0.192	-2.100	0.480
C9	-0.024	-1.208	-0.106
H10	0.262	2.143	0.259
H11	0.184	1.262	-1.269
C12	-0.013	1.189	-0.196
H13	0.792	0.048	1.451
C14	0.787	0.003	0.353
H15	2.632	0.657	0.192
O16	2.125	-0.097	-0.125

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7491	1.0893	2.3820	2.8710	2.2156	3.6483	4.2521	3.3082	2.7272	2.4292	2.1926	3.8123	3.3532	4.9007	4.5249
H2	1.7491		1.0913	2.9717	2.3224	2.1868	3.9290	3.8158	3.1372	2.4182	3.0510	2.1680	2.8061	2.8822	4.5155	4.2542
C3	1.0893	1.0913		2.2045	2.1918	1.5570	3.0590	3.3631	2.4763	2.2058	2.1804	1.5354	2.7553	2.4102	4.1088	3.7114
H4	2.3820	2.9717	2.2045		1.7467	1.0894	2.3585	2.8183	2.1856	4.1542	3.2852	3.1525	3.8648	3.2990	5.1290	4.3741
H5	2.8710	2.3224	2.1918	1.7467		1.0900	3.0174	2.3959	2.1895	4.0629	3.9035	3.2649	3.1005	3.0628	5.0203	4.3687
C6	2.2156	2.1868	1.5570	1.0894	1.0900		2.1877	2.2144	1.5442	3.4078	2.9138	2.4590	2.8400	2.4396	4.3735	3.6868
H7	3.6483	3.9290	3.0590	2.3585	3.0174	2.1877		1.7573	1.0920	3.8266	2.6855	2.7874	3.0231	2.1275	3.4212	2.5003
H8	4.2521	3.8158	3.3631	2.8183	2.3959	2.2144	1.7573		1.0892	4.2494	3.7897	3.3647	2.4322	2.1899	3.6931	2.8487
C9	3.3082	3.1372	2.4763	2.1856	2.1895	1.5442	1.0920	1.0892		3.3825	2.7377	2.3990	2.1598	1.5282	3.2589	2.4192
H10	2.7272	2.4182	2.2058	4.1542	4.0629	3.4078	3.8266	4.2494	3.3825		1.7653	1.0915	2.4679	2.2048	2.7985	2.9391
H11	2.4292	3.0510	2.1804	3.2852	3.9035	2.9138	2.6855	3.7897	2.7377	1.7653		1.0931	3.0396	2.1394	2.9143	2.6313
C12	2.1926	2.1680	1.5354	3.1525	3.2649	2.4590	2.7874	3.3647	2.3990	1.0915	1.0931		2.1595	1.5323	2.7261	2.4967
H13	3.8123	2.8061	2.7553	3.8648	3.1005	2.8400	3.0231	2.4322	2.1598	2.4679	3.0396	2.1595		1.0986	2.3113	2.0693
C14	3.3532	2.8822	2.4102	3.2990	3.0628	2.4396	2.1275	2.1899	1.5282	2.2048	2.1394	1.5323	1.0986		1.9641	1.4247
H15	4.9007	4.5155	4.1088	5.1290	5.0203	4.3735	3.4212	3.6931	3.2589	2.7985	2.9143	2.7261	2.3113	1.9641		0.9624
O16	4.5249	4.2542	3.7114	4.3741	4.3687	3.6868	2.5003	2.8487	2.4192	2.9391	2.6313	2.4967	2.0693	1.4247	0.9624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.667	H1	C3	C6	112.504
H1	C3	C12	112.194	H2	C3	C6	110.080
H2	C3	C12	110.096	C3	C6	H4	111.603
C3	C6	H5	110.554	C3	C6	C9	105.973
C3	C12	H10	113.129	C3	C12	H11	110.977
C3	C12	C14	103.564	H4	C6	H5	106.539
H4	C6	C9	110.988	H5	C6	C9	111.264
C6	C3	C12	105.342	C6	C9	H7	111.005
C6	C9	H8	113.337	C6	C9	C14	105.128
H7	C9	H8	107.350	H7	C9	C14	107.409
H8	C9	C14	112.507	C9	C14	C12	103.230
C9	C14	H13	109.529	C9	C14	O16	109.975
H10	C12	H11	107.815	H10	C12	C14	113.275
H11	C12	C14	107.983	C12	C14	H13	109.224
C12	C14	O16	115.149	H13	C14	O16	109.503
C14	O16	H15	109.195

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3LYP/aug-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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All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)