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	hartrees
Energy at 0K	-271.512350
Energy at 298.15K	-271.524224
Nuclear repulsion energy	253.239054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3710	3684	15.67
2	A	3040	3019	61.81
3	A	3027	3006	15.14
4	A	3014	2993	12.94
5	A	3011	2990	38.26
6	A	2992	2971	39.00
7	A	2981	2960	22.41
8	A	2970	2949	26.05
9	A	2962	2942	27.12
10	A	2883	2863	47.94
11	A	1466	1456	3.20
12	A	1443	1433	5.76
13	A	1440	1430	2.01
14	A	1434	1424	1.72
15	A	1375	1366	3.35
16	A	1325	1316	24.76
17	A	1289	1280	0.04
18	A	1279	1271	5.64
19	A	1270	1262	6.78
20	A	1252	1243	5.75
21	A	1234	1226	3.98
22	A	1221	1212	13.59
23	A	1168	1160	5.17
24	A	1155	1147	11.57
25	A	1149	1141	2.37
26	A	1065	1058	43.83
27	A	1045	1038	43.97
28	A	1019	1012	13.82
29	A	961	955	0.24
30	A	941	934	11.27
31	A	926	920	3.59
32	A	877	871	0.06
33	A	862	856	0.05
34	A	792	787	1.76
35	A	751	745	1.06
36	A	598	594	0.58
37	A	524	520	5.36
38	A	454	451	5.80
39	A	350	348	11.14
40	A	266	264	95.87
41	A	180	178	0.96
42	A	31	30	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	2.209	-1.304	-0.516
H2	1.704	-1.040	1.154
C3	1.471	-0.785	0.109
H4	1.961	1.024	-1.042
H5	2.101	1.242	0.699
C6	1.499	0.757	-0.082
H7	-0.328	1.522	-1.043
H8	-0.156	2.064	0.631
C9	0.019	1.217	-0.045
H10	-0.258	-2.166	0.205
H11	-0.142	-1.222	-1.301
C12	0.027	-1.188	-0.212
H13	-0.816	-0.107	1.464
C14	-0.792	-0.022	0.358
H15	-2.628	-0.668	0.168
O16	-2.124	0.097	-0.149

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7648	1.0980	2.3994	2.8233	2.2231	3.8345	4.2724	3.3726	2.7109	2.4802	2.2068	3.8080	3.3794	4.9271	4.5687
H2	1.7648		1.1009	3.0250	2.3612	2.1913	3.9403	3.6568	3.0615	2.4527	3.0771	2.1687	2.7049	2.8115	4.4591	4.2006
C3	1.0980	1.1009		2.1994	2.2031	1.5543	3.1443	3.3218	2.4776	2.2145	2.1865	1.5336	2.7425	2.4016	4.1015	3.7102
H4	2.3994	3.0250	2.1994		1.7599	1.0984	2.3432	2.8920	2.1920	4.0808	3.0881	3.0538	3.9075	3.2615	5.0394	4.2829
H5	2.8233	2.3612	2.2031	1.7599		1.0982	3.0021	2.4029	2.2109	4.1737	3.8861	3.3226	3.3032	3.1755	5.1282	4.4581
C6	2.2231	2.1913	1.5543	1.0984	1.0982		2.2020	2.2260	1.5505	3.4225	2.8459	2.4438	2.9145	2.4602	4.3743	3.6831
H7	3.8345	3.9403	3.1443	2.3432	3.0021	2.2020		1.7678	1.1002	3.8938	2.7626	2.8571	3.0291	2.1361	3.3995	2.4603
H8	4.2724	3.6568	3.3218	2.8920	2.4029	2.2260	1.7678		1.0975	4.2519	3.8117	3.3646	2.4170	2.1972	3.7137	2.8887
C9	3.3726	3.0615	2.4776	2.1920	2.2109	1.5505	1.1002	1.0975		3.4028	2.7480	2.4109	2.1735	1.5343	3.2570	2.4194
H10	2.7109	2.4527	2.2145	4.0808	4.1737	3.4225	3.8938	4.2519	3.4028		1.7809	1.1000	2.4760	2.2149	2.8040	2.9543
H11	2.4802	3.0771	2.1865	3.0881	3.8861	2.8459	2.7626	3.8117	2.7480	1.7809		1.1021	3.0558	2.1489	2.9404	2.6448
C12	2.2068	2.1687	1.5336	3.0538	3.3226	2.4438	2.8571	3.3646	2.4109	1.1000	1.1021		2.1647	1.5355	2.7321	2.5061
H13	3.8080	2.7049	2.7425	3.9075	3.3032	2.9145	3.0291	2.4170	2.1735	2.4760	3.0558	2.1647		1.1086	2.2978	2.0862
C14	3.3794	2.8115	2.4016	3.2615	3.1755	2.4602	2.1361	2.1972	1.5343	2.2149	2.1489	1.5355	1.1086		1.9560	1.4295
H15	4.9271	4.4591	4.1015	5.0394	5.1282	4.3743	3.3995	3.7137	3.2570	2.8040	2.9404	2.7321	2.2978	1.9560		0.9705
O16	4.5687	4.2006	3.7102	4.2829	4.4581	3.6831	2.4603	2.8887	2.4194	2.9543	2.6448	2.5061	2.0862	1.4295	0.9705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.750	H1	C3	C6	112.764
H1	C3	C12	112.931	H2	C3	C6	110.064
H2	C3	C12	109.720	C3	C6	H4	110.842
C3	C6	H5	111.152	C3	C6	C9	105.875
C3	C12	H10	113.433	C3	C12	H11	111.048
C3	C12	C14	102.976	H4	C6	H5	106.486
H4	C6	C9	110.524	H5	C6	C9	112.038
C6	C3	C12	104.629	C6	C9	H7	111.210
C6	C9	H8	113.305	C6	C9	C14	105.787
H7	C9	H8	107.097	H7	C9	C14	107.198
H8	C9	C14	112.136	C9	C14	C12	103.506
C9	C14	H13	109.597	C9	C14	O16	109.387
H10	C12	H11	107.940	H10	C12	C14	113.333
H11	C12	C14	107.984	C12	C14	H13	108.835
C12	C14	O16	115.347	H13	C14	O16	109.917
C14	O16	H15	107.635

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	H	0.079
2	H	0.074
3	C	-0.166
4	H	0.082
5	H	0.079
6	C	-0.163
7	H	0.076
8	H	0.081
9	C	-0.146
10	H	0.069
11	H	0.068
12	C	-0.142
13	H	0.037
14	C	0.090
15	H	0.189
16	O	-0.308

	x	y	z	Total
	0.468	-1.097	0.772	1.421
CHELPG
AIM
ESP

	x	y	z
x	10.234	0.188	-0.007
y	0.188	9.654	-0.065
z	-0.007	-0.065	8.397

<r²>	167.224
(<r²>)^1/2	12.932

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)