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	hartrees
Energy at 0K	-269.946425
Energy at 298.15K	-269.958791
Nuclear repulsion energy	253.369998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4058	3652	25.46
2	A	3302	2972	142.48
3	A	3289	2959	66.33
4	A	3274	2947	11.29
5	A	3259	2933	17.94
6	A	3242	2918	25.10
7	A	3233	2910	89.96
8	A	3219	2897	104.81
9	A	3213	2891	25.39
10	A	3204	2883	46.08
11	A	1673	1506	4.05
12	A	1655	1489	8.45
13	A	1652	1487	8.08
14	A	1644	1480	1.79
15	A	1561	1404	7.04
16	A	1512	1361	19.38
17	A	1483	1335	3.67
18	A	1476	1328	2.35
19	A	1457	1311	3.24
20	A	1435	1292	0.24
21	A	1405	1264	7.00
22	A	1367	1231	11.37
23	A	1342	1208	23.66
24	A	1324	1191	1.31
25	A	1290	1161	25.25
26	A	1185	1066	37.93
27	A	1173	1055	80.85
28	A	1139	1025	22.35
29	A	1094	984	1.16
30	A	1070	962	4.25
31	A	1025	922	13.22
32	A	971	873	2.53
33	A	933	840	0.43
34	A	898	808	0.07
35	A	846	761	4.11
36	A	685	616	0.64
37	A	581	523	5.92
38	A	501	451	12.00
39	A	375	338	15.59
40	A	292	263	206.28
41	A	183	165	1.25
42	A	34	31	0.86

Atom	x (Å)	y (Å)	z (Å)
H1	-1.997	1.094	-0.968
H2	-2.029	1.243	0.764
C3	-1.495	0.784	-0.060
H4	-2.179	-1.244	-0.606
H5	-1.796	-1.056	1.082
C6	-1.490	-0.769	0.081
H7	0.173	-1.291	-1.232
H8	0.228	-2.138	0.298
C9	-0.031	-1.198	-0.171
H10	0.188	2.084	0.538
H11	0.309	1.460	-1.092
C12	-0.003	1.216	-0.083
H13	0.824	-0.072	1.456
C14	0.785	-0.027	0.371
H15	2.695	0.601	0.170
O16	2.124	-0.089	-0.154

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7380	1.0828	2.3731	2.9770	2.1977	3.2349	4.1222	3.1226	2.8312	2.3378	2.1844	3.8968	3.2838	4.8527	4.3637
H2	1.7380		1.0832	2.8431	2.3321	2.1923	3.9052	4.0910	3.2899	2.3812	2.9928	2.1961	3.2162	3.1119	4.8043	4.4571
C3	1.0828	1.0832		2.2089	2.1856	1.5598	2.9089	3.4103	2.4664	2.2084	2.1860	1.5536	2.8990	2.4577	4.2004	3.7242
H4	2.3731	2.8431	2.2089		1.7410	1.0825	2.4344	2.7215	2.1918	4.2406	3.7068	3.3256	3.8264	3.3495	5.2692	4.4782
H5	2.9770	2.3321	2.1856	1.7410		1.0847	3.0471	2.4247	2.1690	3.7528	3.9352	3.1194	2.8229	2.8676	4.8728	4.2222
C6	2.1977	2.1923	1.5598	1.0825	1.0847		2.1822	2.2066	1.5414	3.3412	3.0961	2.4860	2.7803	2.4105	4.4049	3.6853
H7	3.2349	3.9052	2.9089	2.4344	3.0471	2.1822		1.7494	1.0840	3.8105	2.7580	2.7629	3.0223	2.1308	3.4506	2.5322
H8	4.1222	4.0910	3.4103	2.7215	2.4247	2.2066	1.7494		1.0817	4.2282	3.8579	3.3827	2.4422	2.1842	3.6886	2.8278
C9	3.1226	3.2899	2.4664	2.1918	2.1690	1.5414	1.0840	1.0817		3.3645	2.8337	2.4155	2.1558	1.5268	3.2843	2.4239
H10	2.8312	2.3812	2.2084	4.2406	3.7528	3.3412	3.8105	4.2282	3.3645		1.7493	1.0841	2.4273	2.1998	2.9362	2.9919
H11	2.3378	2.9928	2.1860	3.7068	3.9352	3.0961	2.7580	3.8579	2.8337	1.7493		1.0840	3.0171	2.1395	2.8327	2.5642
C12	2.1844	2.1961	1.5536	3.3256	3.1194	2.4860	2.7629	3.3827	2.4155	1.0841	1.0840		2.1700	1.5396	2.7787	2.4965
H13	3.8968	3.2162	2.8990	3.8264	2.8229	2.7803	3.0223	2.4422	2.1558	2.4273	3.0171	2.1700		1.0868	2.3683	2.0698
C14	3.2838	3.1119	2.4577	3.3495	2.8676	2.4105	2.1308	2.1842	1.5268	2.1998	2.1395	1.5396	1.0868		2.0209	1.4399
H15	4.8527	4.8043	4.2004	5.2692	4.8728	4.4049	3.4506	3.6886	3.2843	2.9362	2.8327	2.7787	2.3683	2.0209		0.9528
O16	4.3637	4.4571	3.7242	4.4782	4.2222	3.6853	2.5322	2.8278	2.4239	2.9919	2.5642	2.4965	2.0698	1.4399	0.9528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.719	H1	C3	C6	111.250
H1	C3	C12	110.632	H2	C3	C6	110.798
H2	C3	C12	111.543	C3	C6	H4	112.174
C3	C6	H5	110.179	C3	C6	C9	105.370
C3	C12	H10	112.487	C3	C12	H11	110.691
C3	C12	C14	105.222	H4	C6	H5	106.896
H4	C6	C9	112.114	H5	C6	C9	110.150
C6	C3	C12	105.973	C6	C9	H7	111.250
C6	C9	H8	113.380	C6	C9	C14	103.560
H7	C9	H8	107.760	H7	C9	C14	108.200
H8	C9	C14	112.603	C9	C14	C12	103.944
C9	C14	H13	110.000	C9	C14	O16	109.541
H10	C12	H11	107.584	H10	C12	C14	112.792
H11	C12	C14	108.009	C12	C14	H13	110.227
C12	C14	O16	113.794	H13	C14	O16	109.208
C14	O16	H15	113.701

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: HF/LANL2DZ

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	0.176
2	H	0.175
3	C	-0.342
4	H	0.182
5	H	0.171
6	C	-0.361
7	H	0.175
8	H	0.197
9	C	-0.354
10	H	0.174
11	H	0.184
12	C	-0.374
13	H	0.150
14	C	0.108
15	H	0.382
16	O	-0.643

	x	y	z	Total
	-0.944	1.440	1.252	2.128
CHELPG
AIM
ESP

	x	y	z
x	8.168	0.222	-0.021
y	0.222	7.564	0.082
z	-0.021	0.082	6.632

<r²>	167.765
(<r²>)^1/2	12.952

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)