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	hartrees
Energy at 0K	-271.630876
Energy at 298.15K	-271.642960
HF Energy	-271.273424
Nuclear repulsion energy	254.508864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3839	3683	26.17
2	A	3131	3004	68.51
3	A	3117	2991	14.75
4	A	3104	2978	9.59
5	A	3099	2973	40.59
6	A	3080	2955	37.66
7	A	3069	2945	26.83
8	A	3059	2935	23.03
9	A	3051	2927	29.31
10	A	2991	2869	43.06
11	A	1534	1471	2.88
12	A	1510	1449	5.13
13	A	1507	1446	2.22
14	A	1499	1439	1.18
15	A	1435	1377	3.94
16	A	1386	1330	24.19
17	A	1348	1293	0.01
18	A	1339	1285	3.77
19	A	1326	1273	5.67
20	A	1309	1256	5.63
21	A	1285	1233	5.44
22	A	1274	1223	14.93
23	A	1217	1168	9.88
24	A	1208	1159	10.98
25	A	1196	1148	5.59
26	A	1107	1062	50.85
27	A	1085	1041	45.49
28	A	1050	1007	7.05
29	A	997	956	0.49
30	A	975	935	7.15
31	A	958	919	5.66
32	A	903	866	0.06
33	A	888	852	0.07
34	A	823	790	1.45
35	A	777	746	1.01
36	A	621	596	0.45
37	A	541	519	5.61
38	A	471	452	6.25
39	A	360	346	11.74
40	A	275	264	103.18
41	A	187	180	1.09
42	A	37	36	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.161	1.259	-0.623
H2	-1.760	1.113	1.073
C3	-1.469	0.791	0.073
H4	-2.061	-1.103	-0.880
H5	-1.978	-1.186	0.862
C6	-1.495	-0.761	-0.016
H7	0.264	-1.401	-1.145
H8	0.200	-2.098	0.467
C9	-0.020	-1.203	-0.111
H10	0.264	2.141	0.239
H11	0.181	1.239	-1.277
C12	-0.013	1.184	-0.204
H13	0.776	0.052	1.452
C14	0.783	0.005	0.356
H15	2.611	0.663	0.202
O16	2.118	-0.097	-0.120

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7488	1.0879	2.3776	2.8663	2.2120	3.6370	4.2459	3.3022	2.7207	2.4320	2.1897	3.7934	3.3464	4.8797	4.5174
H2	1.7488		1.0900	2.9688	2.3189	2.1835	3.9160	3.8100	3.1288	2.4179	3.0500	2.1643	2.7749	2.8649	4.4793	4.2340
C3	1.0879	1.0900		2.2007	2.1882	1.5544	3.0478	3.3587	2.4708	2.2027	2.1784	1.5327	2.7360	2.4016	4.0838	3.7004
H4	2.3776	2.9688	2.2007		1.7461	1.0880	2.3584	2.8127	2.1824	4.1441	3.2660	3.1425	3.8491	3.2925	5.1099	4.3648
H5	2.8663	2.3189	2.1882	1.7461		1.0886	3.0170	2.3937	2.1861	4.0595	3.8881	3.2573	3.0762	3.0495	4.9912	4.3508
C6	2.2120	2.1835	1.5544	1.0880	1.0886		2.1857	2.2113	1.5418	3.4024	2.8980	2.4517	2.8231	2.4318	4.3509	3.6749
H7	3.6370	3.9160	3.0478	2.3584	3.0170	2.1857		1.7573	1.0908	3.8023	2.6446	2.7646	3.0194	2.1212	3.4033	2.4879
H8	4.2459	3.8100	3.3587	2.8127	2.3937	2.2113	1.7573		1.0878	4.2450	3.7649	3.3560	2.4336	2.1854	3.6750	2.8334
C9	3.3022	3.1288	2.4708	2.1824	2.1861	1.5418	1.0908	1.0878		3.3736	2.7134	2.3882	2.1565	1.5242	3.2409	2.4077
H10	2.7207	2.4179	2.2027	4.1441	4.0595	3.4024	3.8023	4.2450	3.3736		1.7652	1.0902	2.4694	2.2006	2.7739	2.9284
H11	2.4320	3.0500	2.1784	3.2660	3.8881	2.8980	2.6446	3.7649	2.7134	1.7652		1.0918	3.0346	2.1328	2.9022	2.6223
C12	2.1897	2.1643	1.5327	3.1425	3.2573	2.4517	2.7646	3.3560	2.3882	1.0902	1.0918		2.1554	1.5283	2.7062	2.4884
H13	3.7934	2.7749	2.7360	3.8491	3.0762	2.8231	3.0194	2.4336	2.1565	2.4694	3.0346	2.1554		1.0973	2.3029	2.0724
C14	3.3464	2.8649	2.4016	3.2925	3.0495	2.4318	2.1212	2.1854	1.5242	2.2006	2.1328	1.5283	1.0973		1.9486	1.4210
H15	4.8797	4.4793	4.0838	5.1099	4.9912	4.3509	3.4033	3.6750	3.2409	2.7739	2.9022	2.7062	2.3029	1.9486		0.9612
O16	4.5174	4.2340	3.7004	4.3648	4.3508	3.6749	2.4879	2.8334	2.4077	2.9284	2.6223	2.4884	2.0724	1.4210	0.9612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.834	H1	C3	C6	112.484
H1	C3	C12	112.240	H2	C3	C6	110.089
H2	C3	C12	110.075	C3	C6	H4	111.569
C3	C6	H5	110.534	C3	C6	C9	105.882
C3	C12	H10	113.159	C3	C12	H11	111.087
C3	C12	C14	103.361	H4	C6	H5	106.685
H4	C6	C9	110.993	H5	C6	C9	111.254
C6	C3	C12	105.155	C6	C9	H7	111.095
C6	C9	H8	113.354	C6	C9	C14	104.959
H7	C9	H8	107.541	H7	C9	C14	107.257
H8	C9	C14	112.513	C9	C14	C12	102.958
C9	C14	H13	109.617	C9	C14	O16	109.620
H10	C12	H11	107.998	H10	C12	C14	113.303
H11	C12	C14	107.815	C12	C14	H13	109.253
C12	C14	O16	115.019	H13	C14	O16	110.093
C14	O16	H15	108.206

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B2PLYP/cc-pVTZ

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	0.104
2	H	0.091
3	C	-0.211
4	H	0.101
5	H	0.099
6	C	-0.203
7	H	0.096
8	H	0.104
9	C	-0.196
10	H	0.090
11	H	0.088
12	C	-0.183
13	H	0.063
14	C	0.130
15	H	0.204
16	O	-0.375

	x	y	z
x	9.721	0.172	0.009
y	0.172	9.183	-0.065
z	0.009	-0.065	8.007

<r²>	165.892
(<r²>)^1/2	12.880

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)