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	hartrees
Energy at 0K	-271.733081
Energy at 298.15K	-271.745144
Nuclear repulsion energy	254.839774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3716	23.20
2	A	3146	3003	58.95
3	A	3133	2991	12.93
4	A	3119	2978	7.47
5	A	3114	2973	35.78
6	A	3090	2950	33.48
7	A	3079	2939	27.44
8	A	3069	2930	22.24
9	A	3061	2922	29.69
10	A	2979	2844	50.27
11	A	1522	1453	2.69
12	A	1497	1429	4.41
13	A	1494	1427	1.86
14	A	1485	1418	0.77
15	A	1442	1377	4.16
16	A	1387	1325	32.65
17	A	1344	1283	0.08
18	A	1333	1273	2.87
19	A	1322	1262	9.23
20	A	1301	1242	8.21
21	A	1279	1221	10.25
22	A	1271	1213	8.64
23	A	1214	1159	19.79
24	A	1208	1154	3.94
25	A	1196	1142	1.50
26	A	1138	1087	61.84
27	A	1091	1042	28.07
28	A	1066	1018	5.40
29	A	992	947	0.45
30	A	978	933	8.58
31	A	961	917	2.44
32	A	912	871	0.06
33	A	897	856	0.08
34	A	821	784	1.29
35	A	771	736	1.39
36	A	619	591	0.66
37	A	542	518	5.20
38	A	465	444	5.86
39	A	362	345	12.76
40	A	280	268	102.25
41	A	184	176	0.82
42	A	38	36	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	2.188	-1.296	-0.531
H2	1.696	-1.062	1.136
C3	1.459	-0.787	0.103
H4	1.995	1.041	-0.985
H5	2.057	1.219	0.754
C6	1.494	0.753	-0.058
H7	-0.302	1.473	-1.083
H8	-0.171	2.076	0.563
C9	0.020	1.209	-0.071
H10	-0.269	-2.152	0.196
H11	-0.151	-1.212	-1.299
C12	0.018	-1.181	-0.217
H13	-0.789	-0.088	1.454
C14	-0.790	-0.014	0.354
H15	-2.595	-0.673	0.162
O16	-2.108	0.099	-0.129

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7539	1.0919	2.3880	2.8267	2.2140	3.7646	4.2584	3.3446	2.7023	2.4640	2.1965	3.7764	3.3612	4.8737	4.5355
H2	1.7539		1.0947	3.0014	2.3402	2.1814	3.9167	3.6958	3.0694	2.4363	3.0602	2.1589	2.6874	2.8090	4.4176	4.1737
C3	1.0919	1.0947		2.1937	2.1919	1.5487	3.1012	3.3269	2.4670	2.2046	2.1773	1.5283	2.7142	2.3918	4.0567	3.6835
H4	2.3880	3.0014	2.1937		1.7490	1.0923	2.3391	2.8567	2.1824	4.0887	3.1274	3.0717	3.8693	3.2651	5.0323	4.2963
H5	2.8267	2.3402	2.1919	1.7490		1.0923	3.0004	2.3948	2.1975	4.1337	3.8730	3.2952	3.2087	3.1283	5.0571	4.4026
C6	2.2140	2.1814	1.5487	1.0923	1.0923		2.1897	2.2159	1.5429	3.4079	2.8475	2.4379	2.8643	2.4444	4.3365	3.6620
H7	3.7646	3.9167	3.1012	2.3391	3.0004	2.1897		1.7583	1.0942	3.8446	2.6981	2.8098	3.0184	2.1246	3.3789	2.4623
H8	4.2584	3.6958	3.3269	2.8567	2.3948	2.2159	1.7583		1.0914	4.2457	3.7792	3.3543	2.4205	2.1900	3.6876	2.8534
C9	3.3446	3.0694	2.4670	2.1824	2.1975	1.5429	1.0942	1.0914		3.3845	2.7202	2.3942	2.1594	1.5274	3.2309	2.4014
H10	2.7023	2.4363	2.2046	4.0887	4.1337	3.4079	3.8446	4.2457	3.3845		1.7700	1.0939	2.4726	2.2067	2.7569	2.9253
H11	2.4640	3.0602	2.1773	3.1274	3.8730	2.8475	2.6981	3.7792	2.7202	1.7700		1.0960	3.0412	2.1390	2.8981	2.6306
C12	2.1965	2.1589	1.5283	3.0717	3.2952	2.4379	2.8098	3.3543	2.3942	1.0939	1.0960		2.1528	1.5293	2.6886	2.4830
H13	3.7764	2.6874	2.7142	3.8693	3.2087	2.8643	3.0184	2.4205	2.1594	2.4726	3.0412	2.1528		1.1028	2.2968	2.0690
C14	3.3612	2.8090	2.3918	3.2651	3.1283	2.4444	2.1246	2.1900	1.5274	2.2067	2.1390	1.5293	1.1028		1.9314	1.4082
H15	4.8737	4.4176	4.0567	5.0323	5.0571	4.3365	3.3789	3.6876	3.2309	2.7569	2.8981	2.6886	2.2968	1.9314		0.9581
O16	4.5355	4.1737	3.6835	4.2963	4.4026	3.6620	2.4623	2.8534	2.4014	2.9253	2.6306	2.4830	2.0690	1.4082	0.9581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.669	H1	C3	C6	112.809
H1	C3	C12	112.865	H2	C3	C6	110.038
H2	C3	C12	109.678	C3	C6	H4	111.149
C3	C6	H5	111.006	C3	C6	C9	105.875
C3	C12	H10	113.400	C3	C12	H11	111.061
C3	C12	C14	102.934	H4	C6	H5	106.374
H4	C6	C9	110.656	H5	C6	C9	111.867
C6	C3	C12	104.799	C6	C9	H7	111.126
C6	C9	H8	113.412	C6	C9	C14	105.524
H7	C9	H8	107.123	H7	C9	C14	107.112
H8	C9	C14	112.425	C9	C14	C12	103.116
C9	C14	H13	109.309	C9	C14	O16	109.708
H10	C12	H11	107.848	H10	C12	C14	113.493
H11	C12	C14	107.985	C12	C14	H13	108.660
C12	C14	O16	115.341	H13	C14	O16	110.380
C14	O16	H15	107.895

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.129
2	H	0.129
3	C	-0.266
4	H	0.132
5	H	0.129
6	C	-0.263
7	H	0.140
8	H	0.129
9	C	-0.261
10	H	0.115
11	H	0.133
12	C	-0.291
13	H	0.091
14	C	0.128
15	H	0.298
16	O	-0.472

	x	y	z	Total
	0.473	-1.121	0.698	1.403
CHELPG
AIM
ESP

	x	y	z
x	8.855	0.193	0.002
y	0.193	8.329	-0.058
z	0.002	-0.058	7.380

<r²>	164.690
(<r²>)^1/2	12.833

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)