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	hartrees
Energy at 0K	-271.442269
Energy at 298.15K	-271.454365
HF Energy	-271.169445
Nuclear repulsion energy	253.871606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3767	3575	14.01
2	A	3157	2996	74.43
3	A	3145	2985	15.91
4	A	3132	2973	4.47
5	A	3124	2966	38.95
6	A	3104	2946	31.90
7	A	3093	2936	29.84
8	A	3088	2931	23.34
9	A	3079	2923	29.41
10	A	3009	2856	53.16
11	A	1571	1492	1.87
12	A	1548	1469	4.33
13	A	1545	1467	1.67
14	A	1534	1456	0.58
15	A	1467	1392	3.99
16	A	1415	1343	30.95
17	A	1371	1301	0.06
18	A	1362	1293	0.78
19	A	1350	1282	7.09
20	A	1330	1263	4.44
21	A	1306	1239	20.58
22	A	1289	1223	1.42
23	A	1239	1176	25.05
24	A	1226	1164	0.56
25	A	1214	1153	5.29
26	A	1126	1069	55.61
27	A	1099	1043	40.57
28	A	1070	1015	5.20
29	A	1006	955	1.29
30	A	992	941	3.53
31	A	974	924	6.66
32	A	914	868	0.04
33	A	896	850	0.14
34	A	835	793	0.82
35	A	781	741	1.85
36	A	632	600	0.46
37	A	544	517	5.13
38	A	479	455	8.47
39	A	360	342	19.62
40	A	301	286	113.88
41	A	184	175	1.06
42	A	33	31	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.042	1.054	-0.893
H2	-1.940	1.270	0.867
C3	-1.483	0.787	-0.000
H4	-2.270	-1.267	-0.344
H5	-1.516	-0.994	1.241
C6	-1.457	-0.758	0.173
H7	0.014	-1.069	-1.390
H8	0.231	-2.167	0.001
C9	-0.060	-1.161	-0.306
H10	0.298	2.129	0.284
H11	0.215	1.246	-1.252
C12	0.009	1.182	-0.180
H13	0.663	-0.114	1.414
C14	0.767	-0.045	0.330
H15	2.578	0.655	0.388
O16	2.139	-0.097	-0.052

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7767	1.0866	2.3964	3.0042	2.1820	2.9969	4.0424	3.0293	2.8310	2.2933	2.1751	3.7420	3.2548	4.8100	4.4173
H2	1.7767		1.0933	2.8312	2.3333	2.1971	3.7930	4.1571	3.2896	2.4677	3.0233	2.2152	2.9989	3.0575	4.5847	4.3996
C3	1.0866	1.0933		2.2268	2.1711	1.5547	2.7601	3.4157	2.4316	2.2480	2.1592	1.5542	2.7236	2.4217	4.0812	3.7289
H4	2.3964	2.8312	2.2268		1.7767	1.0898	2.5195	2.6798	2.2122	4.3038	3.6491	3.3495	3.6085	3.3425	5.2656	4.5707
H5	3.0042	2.3333	2.1711	1.7767		1.0955	3.0446	2.4431	2.1311	3.7362	3.7724	3.0135	2.3564	2.6352	4.4951	3.9795
C6	2.1820	2.1971	1.5547	1.0898	1.0955		2.1688	2.2059	1.5307	3.3801	2.9736	2.4570	2.5393	2.3410	4.2802	3.6632
H7	2.9969	3.7930	2.7601	2.5195	3.0446	2.1688		1.7850	1.0901	3.6204	2.3278	2.5552	3.0316	2.1387	3.5639	2.6925
H8	4.0424	4.1571	3.4157	2.6798	2.4431	2.2059	1.7850		1.0917	4.3060	3.6360	3.3613	2.5294	2.2140	3.6909	2.8160
C9	3.0293	3.2896	2.4316	2.2122	2.1311	1.5307	1.0901	1.0917		3.3613	2.6008	2.3470	2.1390	1.5281	3.2767	2.4563
H10	2.8310	2.4677	2.2480	4.3038	3.7362	3.3801	3.6204	4.3060	3.3613		1.7733	1.0934	2.5382	2.2241	2.7163	2.9080
H11	2.2933	3.0233	2.1592	3.6491	3.7724	2.9736	2.3278	3.6360	2.6008	1.7733		1.0933	3.0261	2.1153	2.9357	2.6356
C12	2.1751	2.2152	1.5542	3.3495	3.0135	2.4570	2.5552	3.3613	2.3470	1.0934	1.0933		2.1560	1.5294	2.6824	2.4875
H13	3.7420	2.9989	2.7236	3.6085	2.3564	2.5393	3.0316	2.5294	2.1390	2.5382	3.0261	2.1560		1.0906	2.3043	2.0798
C14	3.2548	3.0575	2.4217	3.3425	2.6352	2.3410	2.1387	2.2140	1.5281	2.2241	2.1153	1.5294	1.0906		1.9417	1.4250
H15	4.8100	4.5847	4.0812	5.2656	4.4951	4.2802	3.5639	3.6909	3.2767	2.7163	2.9357	2.6824	2.3043	1.9417		0.9752
O16	4.4173	4.3996	3.7289	4.5707	3.9795	3.6632	2.6925	2.8160	2.4563	2.9080	2.6356	2.4875	2.0798	1.4250	0.9752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.188	H1	C3	C6	110.137
H1	C3	C12	109.638	H2	C3	C6	110.941
H2	C3	C12	112.428	C3	C6	H4	113.544
C3	C6	H5	108.774	C3	C6	C9	104.010
C3	C12	H10	115.110	C3	C12	H11	108.018
C3	C12	C14	103.503	H4	C6	H5	108.775
H4	C6	C9	114.113	H5	C6	C9	107.314
C6	C3	C12	104.427	C6	C9	H7	110.567
C6	C9	H8	113.472	C6	C9	C14	99.872
H7	C9	H8	109.793	H7	C9	C14	108.383
H8	C9	C14	114.331	C9	C14	C12	100.281
C9	C14	H13	108.376	C9	C14	O16	112.511
H10	C12	H11	108.380	H10	C12	C14	114.971
H11	C12	C14	106.322	C12	C14	H13	109.609
C12	C14	O16	114.648	H13	C14	O16	110.834
C14	O16	H15	106.483

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B2PLYP/6-31G*

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	0.154
2	H	0.149
3	C	-0.303
4	H	0.154
5	H	0.151
6	C	-0.304
7	H	0.163
8	H	0.156
9	C	-0.303
10	H	0.140
11	H	0.156
12	C	-0.319
13	H	0.122
14	C	0.160
15	H	0.407
16	O	-0.683

	x	y	z
x	8.440	0.217	-0.015
y	0.217	7.938	0.092
z	-0.015	0.092	7.137

<r²>	166.299
(<r²>)^1/2	12.896

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)