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	hartrees
Energy at 0K	-269.991750
Energy at 298.15K	-270.003794
HF Energy	-269.991750
Nuclear repulsion energy	252.817423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3542	3412	0.49
2	A	3169	3052	44.21
3	A	3156	3041	13.13
4	A	3143	3028	4.10
5	A	3133	3018	20.72
6	A	3107	2993	16.48
7	A	3100	2986	27.36
8	A	3092	2978	19.37
9	A	3084	2971	21.13
10	A	3009	2898	46.14
11	A	1568	1510	4.10
12	A	1547	1490	11.34
13	A	1541	1485	6.29
14	A	1531	1475	3.04
15	A	1454	1401	1.93
16	A	1397	1345	18.49
17	A	1366	1316	2.10
18	A	1358	1309	4.90
19	A	1351	1302	9.29
20	A	1333	1284	0.84
21	A	1315	1267	18.88
22	A	1287	1240	2.61
23	A	1236	1191	21.88
24	A	1222	1177	4.66
25	A	1214	1170	6.51
26	A	1110	1069	20.59
27	A	1078	1039	53.45
28	A	1058	1019	13.76
29	A	1009	972	0.60
30	A	1000	963	4.45
31	A	963	927	12.93
32	A	909	875	0.26
33	A	885	852	0.21
34	A	835	804	0.88
35	A	772	744	4.95
36	A	643	619	0.74
37	A	546	526	3.09
38	A	461	444	10.48
39	A	341	329	36.93
40	A	308	296	114.02
41	A	177	171	1.56
42	A	10	10	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	2.062	1.065	0.922
H2	1.996	1.255	-0.843
C3	1.514	0.784	0.018
H4	2.262	-1.296	0.387
H5	1.569	-1.014	-1.222
C6	1.467	-0.779	-0.155
H7	-0.069	-1.106	1.367
H8	-0.272	-2.179	-0.049
C9	0.037	-1.182	0.280
H10	-0.246	2.142	-0.340
H11	-0.230	1.295	1.221
C12	0.012	1.200	0.156
H13	-0.658	-0.110	-1.429
C14	-0.777	-0.034	-0.336
H15	-2.637	0.678	-0.348
O16	-2.162	-0.083	0.069

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7758	1.0939	2.4299	3.0267	2.2166	3.0749	4.1127	3.0929	2.8417	2.3226	2.1923	3.7826	3.2943	4.8828	4.4597
H2	1.7758		1.0932	2.8448	2.3397	2.2112	3.8368	4.1912	3.3225	2.4622	3.0353	2.2215	3.0416	3.0997	4.6944	4.4622
C3	1.0939	1.0932		2.2411	2.1844	1.5727	2.8101	3.4600	2.4731	2.2511	2.1791	1.5645	2.7588	2.4583	4.1681	3.7772
H4	2.4299	2.8448	2.2411		1.7741	1.0920	2.5355	2.7178	2.2305	4.3168	3.6903	3.3686	3.6376	3.3689	5.3323	4.5981
H5	3.0267	2.3397	2.1844	1.7741		1.0974	3.0646	2.4742	2.1518	3.7452	3.8121	3.0371	2.4125	2.6919	4.6164	4.0562
C6	2.2166	2.2112	1.5727	1.0920	1.0974		2.1868	2.2352	1.5485	3.3906	3.0119	2.4759	2.5669	2.3714	4.3591	3.7021
H7	3.0749	3.8368	2.8101	2.5355	3.0646	2.1868		1.7875	1.0948	3.6731	2.4109	2.6062	3.0260	2.1331	3.5663	2.6665
H8	4.1127	4.1912	3.4600	2.7178	2.4742	2.2352	1.7875		1.0938	4.3307	3.6989	3.3976	2.5174	2.2222	3.7211	2.8250
C9	3.0929	3.3225	2.4731	2.2305	2.1518	1.5485	1.0948	1.0938		3.3930	2.6634	2.3861	2.1339	1.5361	3.3171	2.4672
H10	2.8417	2.4622	2.2511	4.3168	3.7452	3.3906	3.6731	4.3307	3.3930		1.7757	1.0947	2.5350	2.2400	2.8036	2.9649
H11	2.3226	3.0353	2.1791	3.6903	3.8121	3.0119	2.4109	3.6989	2.6634	1.7757		1.0960	3.0298	2.1193	2.9389	2.6380
C12	2.1923	2.2215	1.5645	3.3686	3.0371	2.4759	2.6062	3.3976	2.3861	1.0947	1.0960		2.1631	1.5459	2.7467	2.5264
H13	3.7826	3.0416	2.7588	3.6376	2.4125	2.5669	3.0260	2.5174	2.1339	2.5350	3.0298	2.1631		1.1019	2.3880	2.1232
C14	3.2943	3.0997	2.4583	3.3689	2.6919	2.3714	2.1331	2.2222	1.5361	2.2400	2.1193	1.5459	1.1019		1.9915	1.4441
H15	4.8828	4.6944	4.1681	5.3323	4.6164	4.3591	3.5663	3.7211	3.3171	2.8036	2.9389	2.7467	2.3880	1.9915		0.9896
O16	4.4597	4.4622	3.7772	4.5981	4.0562	3.7021	2.6665	2.8250	2.4672	2.9649	2.6380	2.5264	2.1232	1.4441	0.9896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.576	H1	C3	C6	111.183
H1	C3	C12	109.847	H2	C3	C6	110.795
H2	C3	C12	112.197	C3	C6	H4	113.265
C3	C6	H5	108.474	C3	C6	C9	104.810
C3	C12	H10	114.518	C3	C12	H11	108.697
C3	C12	C14	104.433	H4	C6	H5	108.251
H4	C6	C9	114.166	H5	C6	C9	107.609
C6	C3	C12	104.224	C6	C9	H7	110.469
C6	C9	H8	114.443	C6	C9	C14	100.490
H7	C9	H8	109.522	H7	C9	C14	107.155
H8	C9	C14	114.287	C9	C14	C12	101.462
C9	C14	H13	106.824	C9	C14	O16	111.729
H10	C12	H11	108.299	H10	C12	C14	114.979
H11	C12	C14	105.404	C12	C14	H13	108.396
C12	C14	O16	115.289	H13	C14	O16	112.314
C14	O16	H15	108.383

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: HSEh1PBE/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	0.222
2	H	0.218
3	C	-0.437
4	H	0.222
5	H	0.219
6	C	-0.438
7	H	0.235
8	H	0.222
9	C	-0.425
10	H	0.205
11	H	0.229
12	C	-0.453
13	H	0.195
14	C	0.007
15	H	0.346
16	O	-0.566

	x	y	z	Total
	0.534	1.290	-0.889	1.655
CHELPG
AIM
ESP

	x	y	z
x	8.139	-0.289	-0.020
y	-0.289	7.546	-0.119
z	-0.020	-0.119	6.754

<r²>	167.050
(<r²>)^1/2	12.925

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)