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	hartrees
Energy at 0K	-271.761283
Energy at 298.15K	-271.773381
Nuclear repulsion energy	254.903481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3852	3677	11.88
2	A	3137	2994	84.80
3	A	3123	2981	18.94
4	A	3108	2967	7.61
5	A	3103	2961	50.23
6	A	3085	2944	38.56
7	A	3074	2933	33.40
8	A	3064	2924	25.27
9	A	3056	2916	36.28
10	A	2985	2849	56.50
11	A	1540	1470	3.99
12	A	1514	1445	7.52
13	A	1511	1442	3.91
14	A	1500	1432	1.60
15	A	1455	1389	2.26
16	A	1395	1332	38.30
17	A	1354	1292	0.37
18	A	1343	1282	6.78
19	A	1334	1273	8.73
20	A	1315	1255	5.77
21	A	1292	1233	18.83
22	A	1280	1222	4.79
23	A	1226	1170	27.25
24	A	1216	1161	0.12
25	A	1205	1150	3.19
26	A	1132	1081	65.11
27	A	1099	1049	32.82
28	A	1070	1021	3.78
29	A	1000	954	1.15
30	A	984	939	8.35
31	A	969	925	5.64
32	A	914	873	0.15
33	A	898	857	0.08
34	A	826	788	1.29
35	A	773	738	1.96
36	A	626	597	0.62
37	A	546	521	6.56
38	A	471	450	8.18
39	A	363	347	25.06
40	A	303	289	121.19
41	A	182	174	0.89
42	A	31	29	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.177	1.279	-0.575
H2	-1.729	1.085	1.107
C3	-1.463	0.787	0.088
H4	-2.021	-1.071	-0.943
H5	-2.025	-1.208	0.799
C6	-1.492	-0.757	-0.041
H7	0.292	-1.442	-1.107
H8	0.188	-2.085	0.525
C9	-0.019	-1.205	-0.085
H10	0.265	2.148	0.219
H11	0.167	1.226	-1.287
C12	-0.017	1.181	-0.208
H13	0.790	0.074	1.454
C14	0.787	0.011	0.354
H15	2.607	0.662	0.184
O16	2.109	-0.096	-0.128

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7510	1.0914	2.3834	2.8448	2.2133	3.7128	4.2569	3.3266	2.7108	2.4509	2.1932	3.7910	3.3551	4.8828	4.5235
H2	1.7510		1.0939	2.9885	2.3317	2.1828	3.9204	3.7499	3.0963	2.4278	3.0567	2.1605	2.7360	2.8369	4.4526	4.2010
C3	1.0914	1.0939		2.1963	2.1903	1.5492	3.0787	3.3416	2.4664	2.2040	2.1778	1.5282	2.7297	2.3951	4.0730	3.6862
H4	2.3834	2.9885	2.1963		1.7471	1.0917	2.3486	2.8398	2.1822	4.1153	3.1912	3.1027	3.8674	3.2764	5.0683	4.3209
H5	2.8448	2.3317	2.1903	1.7471		1.0920	3.0091	2.3964	2.1922	4.1036	3.8831	3.2788	3.1611	3.0960	5.0320	4.3797
C6	2.2133	2.1828	1.5492	1.0917	1.0920		2.1883	2.2154	1.5404	3.4048	2.8702	2.4411	2.8516	2.4366	4.3430	3.6620
H7	3.7128	3.9204	3.0787	2.3486	3.0091	2.1883		1.7568	1.0937	3.8275	2.6775	2.7903	3.0176	2.1189	3.3840	2.4638
H8	4.2569	3.7499	3.3416	2.8398	2.3964	2.2154	1.7568		1.0911	4.2451	3.7745	3.3538	2.4262	2.1860	3.6755	2.8408
C9	3.3266	3.0963	2.4664	2.1822	2.1922	1.5404	1.0937	1.0911		3.3787	2.7179	2.3891	2.1587	1.5229	3.2326	2.3996
H10	2.7108	2.4278	2.2040	4.1153	4.1036	3.4048	3.8275	4.2451	3.3787		1.7679	1.0939	2.4709	2.2047	2.7739	2.9256
H11	2.4509	3.0567	2.1778	3.1912	3.8831	2.8702	2.6775	3.7745	2.7179	1.7679		1.0952	3.0377	2.1340	2.9037	2.6193
C12	2.1932	2.1605	1.5282	3.1027	3.2788	2.4411	2.7903	3.3538	2.3891	1.0939	1.0952		2.1541	1.5273	2.7031	2.4816
H13	3.7910	2.7360	2.7297	3.8674	3.1611	2.8516	3.0176	2.4262	2.1587	2.4709	3.0377	2.1541		1.1019	2.2934	2.0673
C14	3.3551	2.8369	2.3951	3.2764	3.0960	2.4366	2.1189	2.1860	1.5229	2.2047	2.1340	1.5273	1.1019		1.9404	1.4116
H15	4.8828	4.4526	4.0730	5.0683	5.0320	4.3430	3.3840	3.6755	3.2326	2.7739	2.9037	2.7031	2.2934	1.9404		0.9592
O16	4.5235	4.2010	3.6862	4.3209	4.3797	3.6620	2.4638	2.8408	2.3996	2.9256	2.6193	2.4816	2.0673	1.4116	0.9592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.500	H1	C3	C6	112.746
H1	C3	C12	112.636	H2	C3	C6	110.153
H2	C3	C12	109.862	C3	C6	H4	111.359
C3	C6	H5	110.866	C3	C6	C9	105.934
C3	C12	H10	113.357	C3	C12	H11	111.156
C3	C12	C14	103.231	H4	C6	H5	106.277
H4	C6	C9	110.855	H5	C6	C9	111.641
C6	C3	C12	104.980	C6	C9	H7	111.227
C6	C9	H8	113.581	C6	C9	C14	105.394
H7	C9	H8	107.051	H7	C9	C14	107.014
H8	C9	C14	112.447	C9	C14	C12	103.121
C9	C14	H13	109.614	C9	C14	O16	109.657
H10	C12	H11	107.721	H10	C12	C14	113.480
H11	C12	C14	107.784	C12	C14	H13	108.955
C12	C14	O16	115.160	H13	C14	O16	110.061
C14	O16	H15	108.347

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: mPW1PW91/6-311G*

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	0.229
2	H	0.222
3	C	-0.461
4	H	0.228
5	H	0.224
6	C	-0.435
7	H	0.236
8	H	0.228
9	C	-0.458
10	H	0.213
11	H	0.225
12	C	-0.459
13	H	0.190
14	C	0.005
15	H	0.389
16	O	-0.576

	x	y	z	Total
	-0.495	1.264	0.873	1.614
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	165.174
(<r²>)^1/2	12.852

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)