CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-51.393749
Energy at 298.15K	-51.407082
Nuclear repulsion energy	144.942286

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3555	4.55
2	A	3085	3006	51.44
3	A	3069	2991	136.96
4	A	3066	2988	65.61
5	A	3061	2983	41.85
6	A	3049	2972	13.12
7	A	3010	2933	9.83
8	A	2994	2917	47.39
9	A	2982	2906	31.97
10	A	2979	2903	40.72
11	A	2970	2895	42.15
12	A	2948	2873	48.19
13	A	1535	1496	9.73
14	A	1522	1483	7.09
15	A	1520	1481	3.87
16	A	1518	1479	3.78
17	A	1516	1477	5.30
18	A	1506	1468	1.58
19	A	1432	1396	7.09
20	A	1428	1392	12.54
21	A	1412	1376	15.05
22	A	1389	1353	11.37
23	A	1366	1331	7.20
24	A	1324	1290	0.85
25	A	1314	1281	3.59
26	A	1282	1249	4.96
27	A	1237	1206	16.34
28	A	1190	1160	17.21
29	A	1133	1104	19.62
30	A	1092	1065	37.60
31	A	1079	1051	19.93
32	A	1029	1003	2.59
33	A	1011	985	3.12
34	A	950	925	13.89
35	A	897	874	42.61
36	A	885	862	0.65
37	A	829	807	1.47
38	A	755	736	3.50
39	A	477	465	9.74
40	A	440	429	1.16
41	A	395	385	12.92
42	A	313	305	4.47
43	A	284	277	147.38
44	A	250	244	2.49
45	A	233	227	0.71
46	A	178	173	2.40
47	A	106	103	0.03
48	A	77	75	0.87

Unscaled Zero Point Vibrational Energy (zpe) 35882.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34967.3 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/CEP-121G

A	B	C
0.22537	0.05573	0.04802

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.569	1.301	0.210
H2	-0.910	2.119	-0.108
H3	-2.580	1.531	-0.155
H4	-1.597	1.278	1.307
O5	-2.010	-1.138	0.087
H6	-2.927	-0.921	-0.186
C7	-1.084	-0.060	-0.338
H8	-1.067	-0.027	-1.442
C9	0.304	-0.498	0.178
H10	0.280	-0.512	1.278
C11	2.858	-0.151	0.147
H12	3.676	0.488	-0.213
H13	2.916	-0.188	1.244
H14	3.034	-1.168	-0.231
C15	1.479	0.386	-0.320
H16	1.462	0.435	-1.421
H17	1.355	1.419	0.041
H18	0.461	-1.537	-0.147

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0981	1.1003	1.0977	2.4818	2.6344	1.5446	2.1783	2.5969	2.8004	4.6590	5.3243	4.8371	5.2411	3.2261	3.5489	2.9311	3.5068
H2	1.0981		1.7719	1.7843	3.4442	3.6499	2.1981	2.5320	2.8994	3.2029	4.4061	4.8685	4.6678	5.1354	2.9593	3.1914	2.3754	3.9047
H3	1.1003	1.7719		1.7807	2.7406	2.4772	2.1919	2.5249	3.5427	3.7962	5.7007	6.3434	5.9268	6.2298	4.2216	4.3755	3.9421	4.3202
H4	1.0977	1.7843	1.7807		2.7380	2.9726	2.1813	3.0892	2.8360	2.5933	4.8201	5.5443	4.7455	5.4579	3.5924	4.1844	3.2154	3.7778
O5	2.4818	3.4442	2.7406	2.7380		0.9809	1.4841	2.1132	2.4032	2.6567	4.9681	5.9225	5.1492	5.0542	3.8300	4.0999	4.2271	2.5146
H6	2.6344	3.6499	2.4772	2.9726	0.9809		2.0403	2.4162	3.2791	3.5495	5.8457	6.7522	6.0604	5.9660	4.5983	4.7570	4.8852	3.4440
C7	1.5446	2.1981	2.1919	2.1813	1.4841	2.0403		1.1052	1.5441	2.1623	3.9726	4.7932	4.3033	4.2654	2.6018	2.8107	2.8771	2.1458
H8	2.1783	2.5320	2.5249	3.0892	2.1132	2.4162	1.1052		2.1740	3.0741	4.2362	4.9270	4.8069	4.4254	2.8132	2.5708	3.1866	2.5083
C9	2.5969	2.8994	3.5427	2.8360	2.4032	3.2791	1.5441	2.1740		1.1007	2.5776	3.5351	2.8383	2.8400	1.5526	2.1835	2.1904	1.0993
H10	2.8004	3.2029	3.7962	2.5933	2.6567	3.5495	2.1623	3.0741	1.1007		2.8383	3.8414	2.6561	3.2077	2.1902	3.0948	2.5324	1.7650
C11	4.6590	4.4061	5.7007	4.8201	4.9681	5.8457	3.9726	4.2362	2.5776	2.8383		1.0986	1.0994	1.0993	1.5512	2.1793	2.1755	2.7841
H12	5.3243	4.8685	6.3434	5.5443	5.9225	6.7522	4.7932	4.9270	3.5351	3.8414	1.0986		1.7766	1.7768	2.2019	2.5231	2.5134	3.8000
H13	4.8371	4.6678	5.9268	4.7455	5.1492	6.0604	4.3033	4.8069	2.8383	2.6561	1.0994	1.7766		1.7747	2.1997	3.0990	2.5428	3.1275
H14	5.2411	5.1354	6.2298	5.4579	5.0542	5.9660	4.2654	4.4254	2.8400	3.2077	1.0993	1.7768	1.7747		2.1997	2.5410	3.0955	2.5999
C15	3.2261	2.9593	4.2216	3.5924	3.8300	4.5983	2.6018	2.8132	1.5526	2.1902	1.5512	2.2019	2.1997	2.1997		1.1024	1.1008	2.1823
H16	3.5489	3.1914	4.3755	4.1844	4.0999	4.7570	2.8107	2.5708	2.1835	3.0948	2.1793	2.5231	3.0990	2.5410	1.1024		1.7648	2.5517
H17	2.9311	2.3754	3.9421	3.2154	4.2271	4.8852	2.8771	3.1866	2.1904	2.5324	2.1755	2.5134	2.5428	3.0955	1.1008	1.7648		3.0932
H18	3.5068	3.9047	4.3202	3.7778	2.5146	3.4440	2.1458	2.5083	1.0993	1.7650	2.7841	3.8000	3.1275	2.5999	2.1823	2.5517	3.0932

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	110.033	C1	C7	H8	109.457
C1	C7	C9	114.439	H2	C1	H3	107.414
H2	C1	H4	108.706	H2	C1	C7	111.439
H3	C1	H4	108.226	H3	C1	C7	110.818
H4	C1	C7	110.131	O5	C7	H8	108.511
O5	C7	C9	105.028	H6	O5	C7	110.045
C7	C9	H10	108.516	C7	C9	C15	114.318
C7	C9	H18	107.337	H8	C7	C9	109.162
C9	C15	C11	112.297	C9	C15	H16	109.482
C9	C15	H17	110.118	H10	C9	C15	110.105
H10	C9	H18	106.691	C11	C15	H16	109.256
C11	C15	H17	109.057	H12	C11	H13	107.852
H12	C11	H14	107.885	H12	C11	C15	111.245
H13	C11	H14	107.641	H13	C11	C15	111.026
H14	C11	C15	111.033	C15	C9	H18	109.567
H16	C15	H17	106.457

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.540
2	H	0.148
3	H	0.135
4	H	0.159
5	O	-0.482
6	H	0.325
7	C	0.126
8	H	0.104
9	C	-0.231
10	H	0.126
11	C	-0.479
12	H	0.145
13	H	0.142
14	H	0.144
15	C	-0.217
16	H	0.122
17	H	0.126
18	H	0.145

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.285	1.737	-0.918	1.985
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.121	-2.424	2.124
y	-2.424	-43.605	1.078
z	2.124	1.078	-40.323

Traceless
	x	y	z
x	5.843	-2.424	2.124
y	-2.424	-5.383	1.078
z	2.124	1.078	-0.461

Polar
3z²-r²	-0.921
x²-y²	7.484
xy	-2.424
xz	2.124
yz	1.078

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.055	-0.060	0.049
y	-0.060	9.055	-0.125
z	0.049	-0.125	8.490

<r²> (average value of r²) Å²

<r²>	203.314
(<r²>)^1/2	14.259

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: B3LYP/CEP-121G

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 (2-Pentanol)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)