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	hartrees
Energy at 0K	-270.120287
Energy at 298.15K	-270.132662
HF Energy	-270.120287
Nuclear repulsion energy	255.578971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4164	3767	54.42
2	A	3234	2925	123.46
3	A	3219	2912	20.92
4	A	3203	2897	8.80
5	A	3197	2892	71.96
6	A	3189	2885	45.44
7	A	3176	2873	43.66
8	A	3166	2864	23.84
9	A	3160	2858	36.17
10	A	3109	2813	46.57
11	A	1647	1490	3.16
12	A	1622	1467	4.14
13	A	1619	1465	2.72
14	A	1607	1454	0.39
15	A	1558	1409	8.63
16	A	1507	1363	30.22
17	A	1462	1323	0.10
18	A	1455	1316	1.04
19	A	1434	1298	7.99
20	A	1422	1286	3.90
21	A	1380	1248	23.74
22	A	1371	1241	4.13
23	A	1322	1196	31.09
24	A	1306	1182	0.27
25	A	1284	1162	14.22
26	A	1207	1092	91.85
27	A	1161	1050	19.88
28	A	1116	1010	1.97
29	A	1058	957	0.88
30	A	1044	944	3.35
31	A	1014	917	5.60
32	A	955	864	0.08
33	A	932	843	0.20
34	A	879	795	0.99
35	A	819	741	1.14
36	A	671	607	0.26
37	A	577	522	7.11
38	A	504	456	6.49
39	A	386	349	11.61
40	A	282	255	120.54
41	A	197	178	1.13
42	A	39	36	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.154	1.263	-0.607
H2	-1.741	1.113	1.075
C3	-1.461	0.793	0.078
H4	-2.062	-1.091	-0.870
H5	-1.974	-1.178	0.861
C6	-1.494	-0.755	-0.013
H7	0.247	-1.411	-1.144
H8	0.194	-2.093	0.462
C9	-0.023	-1.204	-0.115
H10	0.274	2.132	0.233
H11	0.174	1.245	-1.275
C12	-0.007	1.182	-0.207
H13	0.780	0.046	1.433
C14	0.785	0.001	0.345
H15	2.617	0.625	0.211
O16	2.105	-0.094	-0.114

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7385	1.0818	2.3713	2.8541	2.2055	3.6339	4.2331	3.2968	2.7117	2.4221	2.1849	3.7748	3.3372	4.8819	4.4971
H2	1.7385		1.0839	2.9579	2.3127	2.1764	3.9050	3.7948	3.1203	2.4096	3.0349	2.1576	2.7606	2.8552	4.4693	4.2030
C3	1.0818	1.0839		2.1937	2.1818	1.5517	3.0446	3.3491	2.4684	2.1968	2.1703	1.5316	2.7231	2.3967	4.0833	3.6800
H4	2.3713	2.9579	2.1937		1.7358	1.0819	2.3468	2.8044	2.1768	4.1308	3.2591	3.1350	3.8309	3.2826	5.0993	4.3512
H5	2.8541	2.3127	2.1818	1.7358		1.0825	3.0011	2.3864	2.1812	4.0497	3.8790	3.2520	3.0673	3.0445	4.9743	4.3320
C6	2.2055	2.1764	1.5517	1.0819	1.0825		2.1774	2.2052	1.5411	3.3947	2.8946	2.4498	2.8116	2.4282	4.3421	3.6613
H7	3.6339	3.9050	3.0446	2.3468	3.0011	2.1774		1.7455	1.0839	3.8013	2.6600	2.7685	3.0082	2.1213	3.4052	2.4999
H8	4.2331	3.7948	3.3491	2.8044	2.3864	2.2052	1.7455		1.0819	4.2322	3.7631	3.3487	2.4219	2.1796	3.6501	2.8260
C9	3.2968	3.1203	2.4684	2.1768	2.1812	1.5411	1.0839	1.0819		3.3673	2.7171	2.3876	2.1460	1.5223	3.2281	2.4010
H10	2.7117	2.4096	2.1968	4.1308	4.0497	3.3947	3.8013	4.2322	3.3673		1.7530	1.0844	2.4588	2.1942	2.7858	2.9031
H11	2.4221	3.0349	2.1703	3.2591	3.8790	2.8946	2.6600	3.7631	2.7171	1.7530		1.0853	3.0232	2.1319	2.9256	2.6208
C12	2.1849	2.1576	1.5316	3.1350	3.2520	2.4498	2.7685	3.3487	2.3876	1.0844	1.0853		2.1446	1.5253	2.7147	2.4694
H13	3.7748	2.7606	2.7231	3.8309	3.0673	2.8116	3.0082	2.4219	2.1460	2.4588	3.0232	2.1446		1.0895	2.2809	2.0424
C14	3.3372	2.8552	2.3967	3.2826	3.0445	2.4282	2.1213	2.1796	1.5223	2.1942	2.1319	1.5253	1.0895		1.9393	1.4008
H15	4.8819	4.4693	4.0833	5.0993	4.9743	4.3421	3.4052	3.6501	3.2281	2.7858	2.9256	2.7147	2.2809	1.9393		0.9397
O16	4.4971	4.2030	3.6800	4.3512	4.3320	3.6613	2.4999	2.8260	2.4010	2.9031	2.6208	2.4694	2.0424	1.4008	0.9397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.781	H1	C3	C6	112.521
H1	C3	C12	112.304	H2	C3	C6	110.067
H2	C3	C12	109.979	C3	C6	H4	111.565
C3	C6	H5	110.570	C3	C6	C9	105.901
C3	C12	H10	113.118	C3	C12	H11	110.905
C3	C12	C14	103.261	H4	C6	H5	106.638
H4	C6	C9	110.966	H5	C6	C9	111.278
C6	C3	C12	105.221	C6	C9	H7	110.892
C6	C9	H8	113.276	C6	C9	C14	104.865
H7	C9	H8	107.405	H7	C9	C14	107.775
H8	C9	C14	112.541	C9	C14	C12	103.152
C9	C14	H13	109.383	C9	C14	O16	110.377
H10	C12	H11	107.788	H10	C12	C14	113.368
H11	C12	C14	108.314	C12	C14	H13	109.073
C12	C14	O16	115.049	H13	C14	O16	109.562
C14	O16	H15	110.349

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: HF/daug-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	0.390
2	H	0.405
3	C	-0.743
4	H	0.312
5	H	0.253
6	C	-0.851
7	H	0.393
8	H	0.365
9	C	-0.867
10	H	0.372
11	H	0.374
12	C	-1.052
13	H	0.637
14	C	1.016
15	H	-0.109
16	O	-0.893

	x	y	z	Total
	-0.697	1.174	0.894	1.632
CHELPG
AIM
ESP

	x	y	z
x	9.484	0.107	-0.046
y	0.107	8.965	0.034
z	-0.046	0.034	7.823

<r²>	164.977
(<r²>)^1/2	12.844

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)