CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.098188
Energy at 298.15K	-273.111527
HF Energy	-273.098188
Nuclear repulsion energy	258.139256

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3702	21.54
2	A	3107	3006	25.67
3	A	3086	2986	32.57
4	A	3081	2981	55.77
5	A	3077	2977	50.40
6	A	3054	2955	16.98
7	A	3045	2946	1.28
8	A	3026	2928	37.37
9	A	3023	2925	48.26
10	A	3019	2921	23.86
11	A	3015	2917	0.98
12	A	2945	2850	41.59
13	A	1511	1462	7.25
14	A	1509	1460	5.84
15	A	1500	1451	7.04
16	A	1497	1448	5.82
17	A	1484	1436	2.92
18	A	1474	1426	0.13
19	A	1427	1380	8.26
20	A	1415	1369	3.14
21	A	1410	1364	1.50
22	A	1390	1345	9.82
23	A	1377	1332	0.37
24	A	1327	1284	9.44
25	A	1318	1275	2.96
26	A	1288	1246	5.86
27	A	1253	1212	33.61
28	A	1168	1130	15.66
29	A	1152	1115	6.75
30	A	1088	1052	10.02
31	A	1054	1020	18.08
32	A	1041	1007	5.31
33	A	1023	990	0.08
34	A	965	933	58.38
35	A	924	894	9.71
36	A	863	835	3.67
37	A	776	751	1.82
38	A	772	747	0.31
39	A	495	479	3.33
40	A	477	461	6.48
41	A	394	381	0.98
42	A	308	298	5.43
43	A	269	260	84.51
44	A	238	231	22.62
45	A	212	205	0.87
46	A	191	185	0.14
47	A	110	106	1.17
48	A	95	92	0.49

Unscaled Zero Point Vibrational Energy (zpe) 36046.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34875.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ

A	B	C
0.24502	0.06279	0.05461

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.039	0.201
C2	-1.277	-0.673	-0.260
C3	1.258	-0.711	-0.228
C4	-2.565	-0.042	0.269
C5	2.558	-0.059	0.248
O6	-0.046	1.364	-0.332
H7	-0.021	0.088	1.300
H8	-1.218	-1.716	0.058
H9	-1.285	-0.675	-1.353
H10	1.260	-0.786	-1.319
H11	1.203	-1.730	0.162
H12	-3.440	-0.587	-0.087
H13	-2.589	-0.055	1.361
H14	-2.654	0.993	-0.057
H15	3.423	-0.656	-0.040
H16	2.694	0.932	-0.189
H17	2.576	0.043	1.336
H18	0.613	1.911	0.101

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5266	1.5325	2.5599	2.5673	1.4288	1.0997	2.1373	2.1350	2.1444	2.1437	3.5013	2.8318	2.8250	3.5083	2.8715	2.8212	1.9752
C2	1.5266		2.5355	1.5288	3.9162	2.3811	2.1422	1.0925	1.0931	2.7513	2.7284	2.1719	2.1752	2.1706	4.7048	4.2831	4.2308	3.2219
C3	1.5325	2.5355		3.9131	1.5297	2.4526	2.1470	2.6883	2.7811	1.0929	1.0932	4.7021	4.2142	4.2704	2.1735	2.1820	2.1794	2.7202
C4	2.5599	1.5288	3.9131		5.1228	2.9471	2.7484	2.1590	2.1608	4.2079	4.1301	1.0907	1.0921	1.0886	6.0273	5.3678	5.2511	3.7346
C5	2.5673	3.9162	1.5297	5.1228		3.0227	2.7886	4.1281	4.2081	2.1603	2.1533	6.0302	5.2658	5.3253	1.0902	1.0913	1.0927	2.7718
O6	1.4288	2.3811	2.4526	2.9471	3.0227		2.0715	3.3190	2.5955	2.7025	3.3729	3.9230	3.3684	2.6489	4.0245	2.7768	3.3759	0.9595
H7	1.0997	2.1422	2.1470	2.7484	2.7886	2.0715		2.4963	3.0362	3.0434	2.4690	3.7513	2.5732	3.0975	3.7693	3.2088	2.5972	2.2728
H8	2.1373	1.0925	2.6883	2.1590	4.1281	3.3190	2.4963		1.7551	2.9838	2.4234	2.4964	2.5176	3.0681	4.7618	4.7307	4.3729	4.0642
H9	2.1350	1.0931	2.7811	2.1608	4.2081	2.5955	3.0362	1.7551		2.5479	3.0983	2.5008	3.0740	2.5166	4.8877	4.4462	4.7592	3.5222
H10	2.1444	2.7513	1.0929	4.2079	2.1603	2.7025	3.0434	2.9838	2.5479		1.7572	4.8630	4.7469	4.4807	2.5158	2.5071	3.0764	3.1162
H11	2.1437	2.7284	1.0932	4.1301	2.1533	3.3729	2.4690	2.4234	3.0983	1.7572		4.7879	4.3155	4.7261	2.4746	3.0715	2.5309	3.6894
H12	3.5013	2.1719	4.7021	1.0907	6.0302	3.9230	3.7513	2.4964	2.5008	4.8630	4.7879		1.7618	1.7650	6.8635	6.3200	6.2139	4.7654
H13	2.8318	2.1752	4.2142	1.0921	5.2658	3.3684	2.5732	2.5176	3.0740	4.7469	4.3155	1.7618		1.7639	6.2024	5.5931	5.1661	3.9635
H14	2.8250	2.1706	4.2704	1.0886	5.3253	2.6489	3.0975	3.0681	2.5166	4.4807	4.7261	1.7650	1.7639		6.2966	5.3496	5.4948	3.3977
H15	3.5083	4.7048	2.1735	6.0273	1.0902	4.0245	3.7693	4.7618	4.8877	2.5158	2.4746	6.8635	6.2024	6.2966		1.7541	1.7603	3.8086
H16	2.8715	4.2831	2.1820	5.3678	1.0913	2.7768	3.2088	4.7307	4.4462	2.5071	3.0715	6.3200	5.5931	5.3496	1.7541		1.7686	2.3173
H17	2.8212	4.2308	2.1794	5.2511	1.0927	3.3759	2.5972	4.3729	4.7592	3.0764	2.5309	6.2139	5.1661	5.4948	1.7603	1.7686		2.9778
H18	1.9752	3.2219	2.7202	3.7346	2.7718	0.9595	2.2728	4.0642	3.5222	3.1162	3.6894	4.7654	3.9635	3.3977	3.8086	2.3173	2.9778

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.821	C1	C2	H8	108.238
C1	C2	H9	108.022	C1	C3	C5	113.934
C1	C3	H10	108.364	C1	C3	H11	108.296
C1	O6	H18	110.037	C2	C1	C3	111.957
C2	C1	O6	107.303	C2	C1	H7	108.210
C2	C4	H12	110.913	C2	C4	H13	111.084
C2	C4	H14	110.935	C3	C1	O6	111.786
C3	C1	H7	108.175	C3	C5	H15	111.001
C3	C5	H16	111.619	C3	C5	H17	111.329
C4	C2	H8	109.782	C4	C2	H9	109.887
C5	C3	H10	109.794	C5	C3	H11	109.227
O6	C1	H7	109.332	H8	C2	H9	106.836
H10	C3	H11	106.987	H12	C4	H13	107.632
H12	C4	H14	108.171	H13	C4	H14	107.969
H15	C5	H16	107.041	H15	C5	H17	107.491
H16	C5	H17	108.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (3-Pentanol)

using model chemistry: B3LYP/aug-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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C5H12O (3-Pentanol)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)