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	hartrees
Energy at 0K	-271.687561
Energy at 298.15K	-271.699639
HF Energy	-271.687561
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3850	3652	18.78
2	A	3157	2994	76.59
3	A	3145	2983	13.79
4	A	3133	2971	6.59
5	A	3125	2965	35.63
6	A	3102	2943	36.47
7	A	3087	2928	45.29
8	A	3087	2928	13.09
9	A	3077	2919	30.20
10	A	2996	2841	58.60
11	A	1561	1481	2.78
12	A	1535	1456	4.88
13	A	1533	1454	3.52
14	A	1519	1441	0.61
15	A	1462	1387	3.71
16	A	1408	1335	39.60
17	A	1364	1293	0.12
18	A	1359	1289	1.40
19	A	1346	1277	8.34
20	A	1325	1257	9.48
21	A	1302	1235	19.04
22	A	1283	1217	1.24
23	A	1235	1172	28.04
24	A	1222	1159	0.28
25	A	1214	1152	3.28
26	A	1150	1090	67.93
27	A	1100	1043	28.70
28	A	1075	1020	2.55
29	A	1007	955	1.92
30	A	995	944	3.06
31	A	976	925	7.44
32	A	915	867	0.06
33	A	898	851	0.23
34	A	836	793	0.75
35	A	780	740	2.17
36	A	633	600	0.49
37	A	547	519	5.24
38	A	481	456	8.48
39	A	364	345	18.44
40	A	296	281	119.30
41	A	184	174	0.96
42	A	23	22	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	-2.165	1.268	-0.623
H2	-1.756	1.119	1.079
C3	-1.468	0.794	0.073
H4	-2.070	-1.104	-0.881
H5	-1.982	-1.187	0.869
C6	-1.498	-0.760	-0.015
H7	0.259	-1.402	-1.152
H8	0.199	-2.110	0.463
C9	-0.023	-1.207	-0.111
H10	0.270	2.149	0.239
H11	0.183	1.242	-1.282
C12	-0.010	1.186	-0.204
H13	0.781	0.049	1.455
C14	0.787	0.003	0.353
H15	2.602	0.670	0.205
O16	2.118	-0.099	-0.120

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7574	1.0936	2.3875	2.8784	2.2200	3.6450	4.2640	3.3130	2.7296	2.4395	2.1975	3.8062	3.3573	4.8749	4.5243
H2	1.7574		1.0958	2.9806	2.3266	2.1898	3.9239	3.8250	3.1355	2.4235	3.0583	2.1679	2.7792	2.8709	4.4671	4.2345
C3	1.0936	1.0958		2.2079	2.1956	1.5568	3.0508	3.3712	2.4749	2.2103	2.1829	1.5353	2.7429	2.4064	4.0736	3.7007
H4	2.3875	2.9806	2.2079		1.7543	1.0938	2.3635	2.8230	2.1897	4.1607	3.2771	3.1540	3.8625	3.3033	5.1136	4.3737
H5	2.8784	2.3266	2.1956	1.7543		1.0944	3.0257	2.4033	2.1912	4.0743	3.9006	3.2670	3.0839	3.0580	4.9902	4.3560
C6	2.2200	2.1898	1.5568	1.0938	1.0944		2.1891	2.2204	1.5442	3.4137	2.9051	2.4573	2.8303	2.4369	4.3471	3.6773
H7	3.6450	3.9239	3.0508	2.3635	3.0257	2.1891		1.7648	1.0960	3.8140	2.6480	2.7699	3.0298	2.1258	3.4093	2.4941
H8	4.2640	3.8250	3.3712	2.8230	2.4033	2.2204	1.7648		1.0934	4.2658	3.7789	3.3697	2.4468	2.1958	3.6835	2.8402
C9	3.3130	3.1355	2.4749	2.1897	2.1912	1.5442	1.0960	1.0934		3.3867	2.7216	2.3947	2.1629	1.5277	3.2416	2.4103
H10	2.7296	2.4235	2.2103	4.1607	4.0743	3.4137	3.8140	4.2658	3.3867		1.7730	1.0959	2.4801	2.2109	2.7612	2.9322
H11	2.4395	3.0583	2.1829	3.2771	3.9006	2.9051	2.6480	3.7789	2.7216	1.7730		1.0970	3.0450	2.1386	2.8955	2.6251
C12	2.1975	2.1679	1.5353	3.1540	3.2670	2.4573	2.7699	3.3697	2.3947	1.0959	1.0970		2.1611	1.5318	2.6929	2.4873
H13	3.8062	2.7792	2.7429	3.8625	3.0839	2.8303	3.0298	2.4468	2.1629	2.4801	3.0450	2.1611		1.1031	2.2941	2.0712
C14	3.3573	2.8709	2.4064	3.3033	3.0580	2.4369	2.1258	2.1958	1.5277	2.2109	2.1386	1.5318	1.1031		1.9389	1.4161
H15	4.8749	4.4671	4.0736	5.1136	4.9902	4.3471	3.4093	3.6835	3.2416	2.7612	2.8955	2.6929	2.2941	1.9389		0.9646
O16	4.5243	4.2345	3.7007	4.3737	4.3560	3.6773	2.4941	2.8402	2.4103	2.9322	2.6251	2.4873	2.0712	1.4161	0.9646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.773	H1	C3	C6	112.608
H1	C3	C12	112.326	H2	C3	C6	110.071
H2	C3	C12	109.840	C3	C6	H4	111.618
C3	C6	H5	110.611	C3	C6	C9	105.899
C3	C12	H10	113.223	C3	C12	H11	110.948
C3	C12	C14	103.364	H4	C6	H5	106.584
H4	C6	C9	111.057	H5	C6	C9	111.150
C6	C3	C12	105.250	C6	C9	H7	110.882
C6	C9	H8	113.568	C6	C9	C14	104.983
H7	C9	H8	107.424	H7	C9	C14	107.087
H8	C9	C14	112.753	C9	C14	C12	103.019
C9	C14	H13	109.543	C9	C14	O16	109.867
H10	C12	H11	107.901	H10	C12	C14	113.541
H11	C12	C14	107.740	C12	C14	H13	109.125
C12	C14	O16	115.027	H13	C14	O16	109.988
C14	O16	H15	107.544

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: wB97X-D/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	0.165
2	H	0.159
3	C	-0.324
4	H	0.165
5	H	0.162
6	C	-0.326
7	H	0.172
8	H	0.167
9	C	-0.325
10	H	0.150
11	H	0.165
12	C	-0.340
13	H	0.128
14	C	0.123
15	H	0.405
16	O	-0.646

	x	y	z	Total
	-0.557	1.224	0.810	1.570
CHELPG
AIM
ESP

	x	y	z
x	8.421	0.204	-0.019
y	0.204	7.995	0.086
z	-0.019	0.086	7.229

<r²>	165.544
(<r²>)^1/2	12.866

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)