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	hartrees
Energy at 0K	-271.765482
Energy at 298.15K	-271.777506
Nuclear repulsion energy	253.275202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3584	9.76
2	A	3120	2989	81.62
3	A	3108	2978	18.40
4	A	3094	2964	4.49
5	A	3087	2958	48.86
6	A	3070	2941	35.11
7	A	3060	2932	29.75
8	A	3054	2925	22.54
9	A	3045	2917	32.97
10	A	2968	2843	56.87
11	A	1551	1486	1.80
12	A	1528	1464	3.74
13	A	1525	1461	1.42
14	A	1515	1452	0.44
15	A	1451	1390	4.03
16	A	1397	1338	32.22
17	A	1356	1299	0.16
18	A	1347	1291	1.22
19	A	1334	1278	7.09
20	A	1317	1262	4.86
21	A	1290	1236	20.18
22	A	1275	1222	1.94
23	A	1224	1173	22.90
24	A	1213	1162	0.94
25	A	1201	1150	4.75
26	A	1113	1066	67.48
27	A	1081	1036	32.15
28	A	1053	1009	4.26
29	A	995	953	1.17
30	A	980	939	3.74
31	A	960	920	6.63
32	A	900	862	0.05
33	A	882	844	0.16
34	A	823	788	0.86
35	A	772	739	1.91
36	A	628	601	0.48
37	A	539	516	5.04
38	A	473	453	7.94
39	A	358	343	19.13
40	A	298	285	109.97
41	A	179	171	0.95
42	A	31	30	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-2.170	1.266	-0.634
H2	-1.777	1.121	1.072
C3	-1.477	0.794	0.070
H4	-2.070	-1.112	-0.886
H5	-1.992	-1.191	0.865
C6	-1.501	-0.765	-0.017
H7	0.266	-1.414	-1.147
H8	0.201	-2.111	0.474
C9	-0.020	-1.210	-0.108
H10	0.263	2.153	0.251
H11	0.186	1.257	-1.276
C12	-0.013	1.192	-0.198
H13	0.788	0.050	1.460
C14	0.791	0.005	0.357
H15	2.616	0.672	0.200
O16	2.126	-0.098	-0.125

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7571	1.0947	2.3934	2.8840	2.2253	3.6576	4.2718	3.3209	2.7375	2.4422	2.2020	3.8227	3.3677	4.8947	4.5356
H2	1.7571		1.0966	2.9841	2.3312	2.1950	3.9402	3.8359	3.1484	2.4302	3.0642	2.1755	2.8067	2.8907	4.5019	4.2608
C3	1.0947	1.0966		2.2133	2.2001	1.5618	3.0648	3.3787	2.4839	2.2155	2.1887	1.5403	2.7596	2.4186	4.0970	3.7164
H4	2.3934	2.9841	2.2133		1.7542	1.0948	2.3696	2.8284	2.1945	4.1715	3.2949	3.1641	3.8753	3.3130	5.1307	4.3828
H5	2.8840	2.3312	2.2001	1.7542		1.0953	3.0321	2.4096	2.1985	4.0804	3.9144	3.2749	3.1016	3.0714	5.0149	4.3737
C6	2.2253	2.1950	1.5618	1.0948	1.0953		2.1959	2.2247	1.5494	3.4211	2.9194	2.4651	2.8435	2.4470	4.3668	3.6895
H7	3.6576	3.9402	3.0648	2.3696	3.0321	2.1959		1.7647	1.0969	3.8318	2.6756	2.7871	3.0349	2.1328	3.4195	2.4969
H8	4.2718	3.8359	3.3787	2.8284	2.4096	2.2247	1.7647		1.0944	4.2703	3.7949	3.3766	2.4464	2.1991	3.6950	2.8484
C9	3.3209	3.1484	2.4839	2.1945	2.1985	1.5494	1.0969	1.0944		3.3944	2.7375	2.4033	2.1673	1.5326	3.2541	2.4169
H10	2.7375	2.4302	2.2155	4.1715	4.0804	3.4211	3.8318	4.2703	3.3944		1.7724	1.0970	2.4821	2.2152	2.7807	2.9460
H11	2.4422	3.0642	2.1887	3.2949	3.9144	2.9194	2.6756	3.7949	2.7375	1.7724		1.0979	3.0502	2.1446	2.9027	2.6307
C12	2.2020	2.1755	1.5403	3.1641	3.2749	2.4651	2.7871	3.3766	2.4033	1.0970	1.0979		2.1666	1.5373	2.7095	2.4984
H13	3.8227	2.8067	2.7596	3.8753	3.1016	2.8435	3.0349	2.4464	2.1673	2.4821	3.0502	2.1666		1.1043	2.3060	2.0797
C14	3.3677	2.8907	2.4186	3.3130	3.0714	2.4470	2.1328	2.1991	1.5326	2.2152	2.1446	1.5373	1.1043		1.9497	1.4225
H15	4.8947	4.5019	4.0970	5.1307	5.0149	4.3668	3.4195	3.6950	3.2541	2.7807	2.9027	2.7095	2.3060	1.9497		0.9697
O16	4.5356	4.2608	3.7164	4.3828	4.3737	3.6895	2.4969	2.8484	2.4169	2.9460	2.6307	2.4984	2.0797	1.4225	0.9697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.619	H1	C3	C6	112.611
H1	C3	C12	112.272	H2	C3	C6	110.085
H2	C3	C12	110.047	C3	C6	H4	111.643
C3	C6	H5	110.563	C3	C6	C9	105.954
C3	C12	H10	113.225	C3	C12	H11	111.009
C3	C12	C14	103.601	H4	C6	H5	106.441
H4	C6	C9	111.017	H5	C6	C9	111.305
C6	C3	C12	105.248	C6	C9	H7	111.001
C6	C9	H8	113.480	C6	C9	C14	105.115
H7	C9	H8	107.280	H7	C9	C14	107.243
H8	C9	C14	112.601	C9	C14	C12	103.042
C9	C14	H13	109.482	C9	C14	O16	109.685
H10	C12	H11	107.709	H10	C12	C14	113.414
H11	C12	C14	107.778	C12	C14	H13	109.106
C12	C14	O16	115.092	H13	C14	O16	110.143
C14	O16	H15	107.674

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3LYPultrafine/6-31G*

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	0.139
2	H	0.137
3	C	-0.276
4	H	0.141
5	H	0.138
6	C	-0.277
7	H	0.149
8	H	0.141
9	C	-0.277
10	H	0.125
11	H	0.143
12	C	-0.293
13	H	0.107
14	C	0.145
15	H	0.388
16	O	-0.629

	x	y	z	Total
	-0.541	1.179	0.803	1.525
CHELPG
AIM
ESP

	x	y	z
x	8.567	0.227	-0.006
y	0.227	8.054	0.092
z	-0.006	0.092	7.212

<r²>	166.903
(<r²>)^1/2	12.919

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)