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	hartrees
Energy at 0K	-271.885295
Energy at 298.15K	-271.897301
HF Energy	-271.885295
Nuclear repulsion energy	253.952083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3831	3688	25.17
2	A	3102	2986	72.13
3	A	3089	2973	16.70
4	A	3076	2961	11.10
5	A	3071	2957	43.36
6	A	3057	2943	40.08
7	A	3047	2933	26.41
8	A	3034	2921	23.46
9	A	3029	2915	30.00
10	A	2966	2855	43.30
11	A	1523	1466	3.02
12	A	1501	1444	5.22
13	A	1498	1442	2.36
14	A	1491	1435	1.33
15	A	1424	1371	4.19
16	A	1377	1325	22.39
17	A	1341	1291	0.15
18	A	1334	1284	3.62
19	A	1319	1269	4.79
20	A	1304	1255	5.55
21	A	1277	1229	2.72
22	A	1266	1218	18.17
23	A	1209	1164	7.46
24	A	1201	1156	10.94
25	A	1189	1145	7.47
26	A	1092	1051	57.14
27	A	1073	1033	43.14
28	A	1039	1000	8.31
29	A	993	956	0.47
30	A	970	934	7.71
31	A	950	914	6.38
32	A	893	860	0.07
33	A	877	844	0.09
34	A	817	786	1.50
35	A	773	744	1.13
36	A	623	599	0.44
37	A	539	519	5.60
38	A	470	453	6.48
39	A	360	346	9.94
40	A	263	253	106.92
41	A	181	174	1.13
42	A	35	33	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-2.165	1.266	-0.625
H2	-1.767	1.119	1.071
C3	-1.472	0.794	0.071
H4	-2.070	-1.104	-0.880
H5	-1.989	-1.185	0.862
C6	-1.501	-0.761	-0.016
H7	0.256	-1.413	-1.143
H8	0.193	-2.105	0.470
C9	-0.026	-1.208	-0.108
H10	0.265	2.146	0.248
H11	0.182	1.254	-1.272
C12	-0.012	1.189	-0.198
H13	0.789	0.048	1.449
C14	0.787	0.003	0.351
H15	2.632	0.657	0.197
O16	2.128	-0.098	-0.121

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7482	1.0896	2.3863	2.8724	2.2181	3.6485	4.2575	3.3116	2.7279	2.4345	2.1957	3.8094	3.3559	4.9046	4.5324
H2	1.7482		1.0916	2.9730	2.3234	2.1872	3.9249	3.8203	3.1361	2.4213	3.0507	2.1667	2.7969	2.8785	4.5086	4.2511
C3	1.0896	1.0916		2.2062	2.1931	1.5578	3.0554	3.3674	2.4767	2.2083	2.1798	1.5359	2.7510	2.4100	4.1082	3.7140
H4	2.3863	2.9730	2.2062		1.7456	1.0898	2.3617	2.8189	2.1879	4.1583	3.2844	3.1557	3.8633	3.3019	5.1354	4.3832
H5	2.8724	2.3234	2.1931	1.7456		1.0903	3.0187	2.4001	2.1899	4.0685	3.9005	3.2658	3.0952	3.0620	5.0188	4.3700
C6	2.2181	2.1872	1.5578	1.0898	1.0903		2.1875	2.2170	1.5448	3.4117	2.9101	2.4599	2.8365	2.4399	4.3749	3.6909
H7	3.6485	3.9249	3.0554	2.3617	3.0187	2.1875		1.7565	1.0921	3.8216	2.6712	2.7814	3.0226	2.1255	3.4242	2.5053
H8	4.2575	3.8203	3.3674	2.8189	2.4001	2.2170	1.7565		1.0895	4.2577	3.7840	3.3676	2.4389	2.1932	3.6953	2.8504
C9	3.3116	3.1361	2.4767	2.1879	2.1899	1.5448	1.0921	1.0895		3.3855	2.7311	2.3988	2.1598	1.5285	3.2611	2.4230
H10	2.7279	2.4213	2.2083	4.1583	4.0685	3.4117	3.8216	4.2577	3.3855		1.7647	1.0920	2.4737	2.2084	2.7965	2.9397
H11	2.4345	3.0507	2.1798	3.2844	3.9005	2.9101	2.6712	3.7840	2.7311	1.7647		1.0932	3.0375	2.1365	2.9179	2.6338
C12	2.1957	2.1667	1.5359	3.1557	3.2658	2.4599	2.7814	3.3676	2.3988	1.0920	1.0932		2.1582	1.5322	2.7260	2.4985
H13	3.8094	2.7969	2.7510	3.8633	3.0952	2.8365	3.0226	2.4389	2.1598	2.4737	3.0375	2.1582		1.0990	2.3101	2.0689
C14	3.3559	2.8785	2.4100	3.3019	3.0620	2.4399	2.1255	2.1932	1.5285	2.2084	2.1365	1.5322	1.0990		1.9638	1.4254
H15	4.9046	4.5086	4.1082	5.1354	5.0188	4.3749	3.4242	3.6953	3.2611	2.7965	2.9179	2.7260	2.3101	1.9638		0.9619
O16	4.5324	4.2511	3.7140	4.3832	4.3700	3.6909	2.5053	2.8504	2.4230	2.9397	2.6338	2.4985	2.0689	1.4254	0.9619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.540	H1	C3	C6	112.624
H1	C3	C12	112.389	H2	C3	C6	110.042
H2	C3	C12	109.946	C3	C6	H4	111.658
C3	C6	H5	110.584	C3	C6	C9	105.932
C3	C12	H10	113.268	C3	C12	H11	110.890
C3	C12	C14	103.532	H4	C6	H5	106.395
H4	C6	C9	111.114	H5	C6	C9	111.242
C6	C3	C12	105.335	C6	C9	H7	110.937
C6	C9	H8	113.486	C6	C9	C14	105.101
H7	C9	H8	107.247	H7	C9	C14	107.223
H8	C9	C14	112.725	C9	C14	C12	103.205
C9	C14	H13	109.479	C9	C14	O16	110.170
H10	C12	H11	107.722	H10	C12	C14	113.548
H11	C12	C14	107.767	C12	C14	H13	109.105
C12	C14	O16	115.249	H13	C14	O16	109.402
C14	O16	H15	109.148

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3LYP/Def2TZVPP

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	0.070
2	H	0.069
3	C	-0.149
4	H	0.071
5	H	0.069
6	C	-0.147
7	H	0.070
8	H	0.069
9	C	-0.119
10	H	0.060
11	H	0.062
12	C	-0.124
13	H	0.050
14	C	0.116
15	H	0.174
16	O	-0.343

	x	y	z	Total
	-0.593	1.137	0.837	1.531
CHELPG
AIM
ESP

	x	y	z
x	10.035	0.159	-0.014
y	0.159	9.446	0.060
z	-0.014	0.060	8.207

<r²>	166.737
(<r²>)^1/2	12.913

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)