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	hartrees
Energy at 0K	-270.224659
Energy at 298.15K	-270.236723
Nuclear repulsion energy	252.772789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3398	0.71
2	A	3172	3028	45.97
3	A	3160	3017	13.28
4	A	3147	3004	3.86
5	A	3136	2994	20.70
6	A	3112	2970	16.57
7	A	3104	2963	27.90
8	A	3097	2956	20.60
9	A	3089	2948	21.32
10	A	3016	2879	46.22
11	A	1572	1501	3.93
12	A	1551	1481	10.98
13	A	1546	1475	6.24
14	A	1536	1466	2.83
15	A	1456	1390	1.95
16	A	1399	1335	17.95
17	A	1369	1307	2.28
18	A	1361	1300	4.98
19	A	1354	1293	8.61
20	A	1336	1276	0.71
21	A	1318	1258	18.45
22	A	1289	1230	2.70
23	A	1239	1183	21.98
24	A	1225	1170	3.98
25	A	1216	1161	7.46
26	A	1109	1059	21.64
27	A	1078	1029	53.77
28	A	1058	1010	12.60
29	A	1010	964	0.52
30	A	1001	956	4.61
31	A	962	919	12.62
32	A	908	867	0.26
33	A	883	843	0.22
34	A	835	797	0.80
35	A	773	738	5.07
36	A	643	614	0.74
37	A	546	521	3.11
38	A	460	439	10.58
39	A	340	325	34.58
40	A	309	295	117.33
41	A	177	169	1.59
42	A	20	19	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	-2.150	1.214	-0.721
H2	-1.833	1.147	1.018
C3	-1.491	0.790	0.041
H4	-2.105	-1.165	-0.807
H5	-1.909	-1.169	0.950
C6	-1.496	-0.779	0.014
H7	0.257	-1.315	-1.194
H8	0.233	-2.122	0.390
C9	-0.013	-1.199	-0.139
H10	0.238	2.152	0.283
H11	0.212	1.249	-1.256
C12	-0.017	1.195	-0.186
H13	0.746	0.028	1.477
C14	0.782	0.006	0.376
H15	2.642	0.681	0.215
O16	2.135	-0.097	-0.124

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7689	1.0926	2.3810	2.9201	2.2229	3.5228	4.2473	3.2749	2.7542	2.4216	2.1989	3.8242	3.3548	4.9112	4.5202
H2	1.7689		1.0945	2.9579	2.3179	2.1979	3.9141	3.9174	3.1862	2.4159	3.0597	2.1791	2.8483	2.9235	4.5697	4.3120
C3	1.0926	1.0945		2.2176	2.1992	1.5696	3.0022	3.4022	2.4846	2.2140	2.1897	1.5460	2.7659	2.4275	4.1385	3.7369
H4	2.3810	2.9579	2.2176		1.7676	1.0927	2.3977	2.7955	2.1961	4.2041	3.3760	3.2121	3.8432	3.3319	5.1949	4.4250
H5	2.9201	2.3179	2.1992	1.7676		1.0940	3.0506	2.4103	2.1864	4.0095	3.8998	3.2339	2.9597	2.9908	4.9669	4.3187
C6	2.2229	2.1979	1.5696	1.0927	1.0940		2.1953	2.2211	1.5488	3.4158	2.9403	2.4754	2.7964	2.4360	4.3928	3.6969
H7	3.5228	3.9141	3.0022	2.3977	3.0506	2.1953		1.7779	1.0951	3.7683	2.5655	2.7194	3.0302	2.1184	3.4152	2.4811
H8	4.2473	3.9174	3.4022	2.7955	2.4103	2.2211	1.7779		1.0921	4.2747	3.7513	3.3761	2.4634	2.1971	3.6999	2.8246
C9	3.2749	3.1862	2.4846	2.1961	2.1864	1.5488	1.0951	1.0921		3.3860	2.7000	2.3947	2.1669	1.5323	3.2725	2.4138
H10	2.7542	2.4159	2.2140	4.2041	4.0095	3.4158	3.7683	4.2747	3.3860		1.7839	1.0947	2.4889	2.2155	2.8190	2.9702
H11	2.4216	3.0597	2.1897	3.3760	3.8998	2.9403	2.5655	3.7513	2.7000	1.7839		1.0957	3.0409	2.1295	2.8971	2.6061
C12	2.1989	2.1791	1.5460	3.2121	3.2339	2.4754	2.7194	3.3761	2.3947	1.0947	1.0957		2.1705	1.5390	2.7377	2.5110
H13	3.8242	2.8483	2.7659	3.8432	2.9597	2.7964	3.0302	2.4634	2.1669	2.4889	3.0409	2.1705		1.1018	2.3690	2.1234
C14	3.3548	2.9235	2.4275	3.3319	2.9908	2.4360	2.1184	2.1971	1.5323	2.2155	2.1295	1.5390	1.1018		1.9859	1.4467
H15	4.9112	4.5697	4.1385	5.1949	4.9669	4.3928	3.4152	3.6999	3.2725	2.8190	2.8971	2.7377	2.3690	1.9859		0.9894
O16	4.5202	4.3120	3.7369	4.4250	4.3187	3.6969	2.4811	2.8246	2.4138	2.9702	2.6061	2.5110	2.1234	1.4467	0.9894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.950	H1	C3	C6	111.983
H1	C3	C12	111.739	H2	C3	C6	109.893
H2	C3	C12	110.052	C3	C6	H4	111.552
C3	C6	H5	110.026	C3	C6	C9	105.643
C3	C12	H10	112.835	C3	C12	H11	110.820
C3	C12	C14	103.790	H4	C6	H5	107.863
H4	C6	C9	111.310	H5	C6	C9	110.466
C6	C3	C12	105.220	C6	C9	H7	111.104
C6	C9	H8	113.373	C6	C9	C14	104.487
H7	C9	H8	108.748	H7	C9	C14	106.270
H8	C9	C14	112.611	C9	C14	C12	102.464
C9	C14	H13	109.614	C9	C14	O16	108.210
H10	C12	H11	109.064	H10	C12	C14	113.463
H11	C12	C14	106.635	C12	C14	H13	109.435
C12	C14	O16	114.460	H13	C14	O16	112.151
C14	O16	H15	107.731

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: mPW1PW91/3-21G

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	0.223
2	H	0.220
3	C	-0.440
4	H	0.223
5	H	0.220
6	C	-0.440
7	H	0.237
8	H	0.223
9	C	-0.428
10	H	0.206
11	H	0.231
12	C	-0.456
13	H	0.197
14	C	0.007
15	H	0.347
16	O	-0.570

	x	y	z	Total
	-0.546	1.286	0.907	1.666
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	167.091
(<r²>)^1/2	12.926

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)