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	hartrees
Energy at 0K	-271.696714
Energy at 298.15K
HF Energy	-271.696714
Nuclear repulsion energy	253.325799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3714	16.91
2	A	3050	3011	80.02
3	A	3036	2997	20.36
4	A	3023	2984	15.62
5	A	3019	2979	44.41
6	A	3000	2961	45.09
7	A	2990	2951	32.09
8	A	2977	2938	28.94
9	A	2972	2933	35.35
10	A	2899	2861	48.70
11	A	1490	1470	2.66
12	A	1467	1448	4.68
13	A	1465	1446	2.00
14	A	1458	1439	1.31
15	A	1386	1368	3.56
16	A	1343	1325	22.45
17	A	1305	1288	0.05
18	A	1298	1281	3.31
19	A	1287	1270	4.47
20	A	1270	1253	4.71
21	A	1249	1233	4.61
22	A	1233	1217	12.74
23	A	1181	1166	4.96
24	A	1167	1152	12.44
25	A	1163	1148	3.42
26	A	1057	1043	38.99
27	A	1044	1031	59.14
28	A	1013	1000	14.98
29	A	971	959	0.38
30	A	947	935	9.01
31	A	930	918	6.52
32	A	873	862	0.06
33	A	857	846	0.03
34	A	798	788	1.57
35	A	757	748	0.90
36	A	606	598	0.44
37	A	526	519	5.96
38	A	461	455	5.79
39	A	353	348	10.23
40	A	257	253	101.30
41	A	182	179	0.85
42	A	21i	21i	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.200	1.303	-0.526
H2	-1.702	1.058	1.144
C3	-1.469	0.791	0.106
H4	-1.991	-1.034	-1.005
H5	-2.078	-1.227	0.737
C6	-1.504	-0.756	-0.066
H7	0.303	-1.500	-1.071
H8	0.162	-2.075	0.590
C9	-0.022	-1.218	-0.064
H10	0.268	2.158	0.203
H11	0.144	1.223	-1.301
C12	-0.021	1.188	-0.217
H13	0.803	0.092	1.455
C14	0.789	0.015	0.355
H15	2.623	0.675	0.162
O16	2.128	-0.099	-0.134

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7596	1.0937	2.3945	2.8307	2.2216	3.7972	4.2697	3.3631	2.7117	2.4696	2.2036	3.7962	3.3714	4.9115	4.5662
H2	1.7596		1.0964	3.0133	2.3518	2.1899	3.9339	3.6876	3.0764	2.4447	3.0682	2.1668	2.7036	2.8139	4.4518	4.2008
C3	1.0937	1.0964		2.1998	2.2005	1.5572	3.1269	3.3325	2.4817	2.2124	2.1839	1.5357	2.7334	2.4003	4.0936	3.7135
H4	2.3945	3.0133	2.1998		1.7552	1.0940	2.3419	2.8743	2.1901	4.0926	3.1207	3.0721	3.8900	3.2674	5.0562	4.3129
H5	2.8307	2.3518	2.2005	1.7552		1.0939	3.0023	2.3992	2.2064	4.1529	3.8852	3.3125	3.2495	3.1476	5.1032	4.4412
C6	2.2216	2.1899	1.5572	1.0940	1.0939		2.1975	2.2232	1.5520	3.4208	2.8561	2.4493	2.8909	2.4550	4.3732	3.6916
H7	3.7972	3.9339	3.1269	2.3419	3.0023	2.1975		1.7632	1.0956	3.8736	2.7377	2.8390	3.0284	2.1365	3.4102	2.4846
H8	4.2697	3.6876	3.3325	2.8743	2.3992	2.2232	1.7632		1.0932	4.2512	3.8015	3.3655	2.4201	2.1942	3.7144	2.8801
C9	3.3631	3.0764	2.4817	2.1901	2.2064	1.5520	1.0956	1.0932		3.3984	2.7417	2.4104	2.1695	1.5337	3.2598	2.4251
H10	2.7117	2.4447	2.2124	4.0926	4.1529	3.4208	3.8736	4.2512	3.3984		1.7753	1.0957	2.4738	2.2102	2.7828	2.9436
H11	2.4696	3.0682	2.1839	3.1207	3.8852	2.8561	2.7377	3.8015	2.7417	1.7753		1.0975	3.0517	2.1488	2.9300	2.6547
C12	2.2036	2.1668	1.5357	3.0721	3.3125	2.4493	2.8390	3.3655	2.4104	1.0957	1.0975		2.1623	1.5354	2.7194	2.5062
H13	3.7962	2.7036	2.7334	3.8900	3.2495	2.8909	3.0284	2.4201	2.1695	2.4738	3.0517	2.1623		1.1037	2.3071	2.0782
C14	3.3714	2.8139	2.4003	3.2674	3.1476	2.4550	2.1365	2.1942	1.5337	2.2102	2.1488	1.5354	1.1037		1.9584	1.4304
H15	4.9115	4.4518	4.0936	5.0562	5.1032	4.3732	3.4102	3.7144	3.2598	2.7828	2.9300	2.7194	2.3071	1.9584		0.9643
O16	4.5662	4.2008	3.7135	4.3129	4.4412	3.6916	2.4846	2.8801	2.4251	2.9436	2.6547	2.5062	2.0782	1.4304	0.9643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.643	H1	C3	C6	112.632
H1	C3	C12	112.382	H2	C3	C6	110.052
H2	C3	C12	109.905	C3	C6	H4	111.644
C3	C6	H5	110.589	C3	C6	C9	105.933
C3	C12	H10	113.300	C3	C12	H11	110.953
C3	C12	C14	103.353	H4	C6	H5	106.496
H4	C6	C9	111.081	H5	C6	C9	111.179
C6	C3	C12	105.260	C6	C9	H7	110.953
C6	C9	H8	113.477	C6	C9	C14	104.949
H7	C9	H8	107.355	H7	C9	C14	107.259
H8	C9	C14	112.725	C9	C14	C12	103.073
C9	C14	H13	109.436	C9	C14	O16	110.237
H10	C12	H11	107.855	H10	C12	C14	113.463
H11	C12	C14	107.794	C12	C14	H13	109.015
C12	C14	O16	115.358	H13	C14	O16	109.472
C14	O16	H15	108.518

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.107
2	H	0.135
3	C	-0.287
4	H	0.121
5	H	0.120
6	C	-0.268
7	H	0.129
8	H	0.106
9	C	-0.225
10	H	0.098
11	H	0.136
12	C	-0.213
13	H	0.110
14	C	0.353
15	H	0.210
16	O	-0.635

	x	y	z	Total
	-0.706	1.143	0.776	1.552
CHELPG
AIM
ESP

	x	y	z
x	10.713	0.115	-0.053
y	0.115	10.008	0.018
z	-0.053	0.018	8.643

<r²>	167.394
(<r²>)^1/2	12.938

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)