CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.922196
Energy at 298.15K	-272.935473
Nuclear repulsion energy	258.089929

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3854	3717	20.79
2	A	3137	3026	25.20
3	A	3119	3009	30.99
4	A	3114	3004	50.69
5	A	3107	2997	52.27
6	A	3086	2976	14.49
7	A	3078	2969	0.75
8	A	3042	2934	49.46
9	A	3039	2932	33.75
10	A	3034	2927	5.40
11	A	3030	2923	28.37
12	A	2961	2856	46.48
13	A	1481	1428	7.86
14	A	1478	1426	6.54
15	A	1469	1417	7.60
16	A	1467	1415	6.88
17	A	1456	1405	3.19
18	A	1446	1395	0.52
19	A	1423	1373	9.45
20	A	1392	1342	1.92
21	A	1383	1334	4.81
22	A	1376	1328	10.83
23	A	1349	1301	0.24
24	A	1312	1266	13.89
25	A	1292	1246	1.30
26	A	1268	1223	10.26
27	A	1243	1199	25.49
28	A	1167	1126	24.48
29	A	1146	1106	5.07
30	A	1093	1054	4.46
31	A	1077	1039	20.35
32	A	1032	996	2.35
33	A	1022	986	1.89
34	A	974	939	52.38
35	A	935	902	9.00
36	A	858	827	3.81
37	A	773	745	1.60
38	A	759	732	0.23
39	A	492	475	3.11
40	A	471	455	6.33
41	A	394	380	1.01
42	A	305	294	7.80
43	A	264	254	83.93
44	A	235	227	19.95
45	A	209	201	0.77
46	A	188	181	0.16
47	A	103	99	1.59
48	A	93	89	0.48

Unscaled Zero Point Vibrational Energy (zpe) 36012.1 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 34737.3 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 B3PW91/aug-cc-pVDZ

A	B	C
0.24553	0.06292	0.05473

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.032	0.206
C2	-1.276	-0.670	-0.260
C3	1.257	-0.707	-0.231
C4	-2.561	-0.038	0.267
C5	2.552	-0.056	0.247
O6	-0.054	1.362	-0.321
H7	-0.020	0.084	1.313
H8	-1.219	-1.723	0.057
H9	-1.281	-0.670	-1.361
H10	1.256	-0.781	-1.329
H11	1.201	-1.735	0.160
H12	-3.443	-0.582	-0.097
H13	-2.588	-0.053	1.366
H14	-2.646	1.007	-0.058
H15	3.426	-0.653	-0.047
H16	2.694	0.945	-0.186
H17	2.571	0.040	1.344
H18	0.695	1.856	0.028

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5230	1.5289	2.5542	2.5621	1.4306	1.1084	2.1375	2.1374	2.1485	2.1417	3.5027	2.8302	2.8243	3.5106	2.8793	2.8183	1.9623
C2	1.5230		2.5339	1.5252	3.9106	2.3721	2.1497	1.1008	1.1012	2.7512	2.7292	2.1746	2.1783	2.1743	4.7071	4.2875	4.2279	3.2170
C3	1.5289	2.5339		3.9076	1.5263	2.4506	2.1542	2.6918	2.7782	1.1009	1.1013	4.7037	4.2145	4.2658	2.1772	2.1902	2.1824	2.6363
C4	2.5542	1.5252	3.9076		5.1128	2.9301	2.7501	2.1642	2.1651	4.2030	4.1283	1.0987	1.1002	1.0971	6.0260	5.3652	5.2434	3.7733
C5	2.5621	3.9106	1.5263	5.1128		3.0208	2.7879	4.1274	4.2018	2.1662	2.1566	6.0281	5.2605	5.3142	1.0983	1.1004	1.1006	2.6747
O6	1.4306	2.3721	2.4506	2.9301	3.0208		2.0743	3.3188	2.5915	2.7065	3.3757	3.9132	3.3570	2.6289	4.0304	2.7830	3.3769	0.9624
H7	1.1084	2.1497	2.1542	2.7501	2.7879	2.0743		2.5057	3.0510	3.0593	2.4758	3.7613	2.5719	3.1024	3.7772	3.2185	2.5912	2.3026
H8	2.1375	1.1008	2.6918	2.1642	4.1274	3.3188	2.5057		1.7673	2.9890	2.4223	2.5045	2.5249	3.0821	4.7674	4.7425	4.3731	4.0582
H9	2.1374	1.1012	2.7782	2.1651	4.2018	2.5915	3.0510	1.7673		2.5391	3.0994	2.5065	3.0868	2.5244	4.8865	4.4486	4.7594	3.4946
H10	2.1485	2.7512	1.1009	4.2030	2.1662	2.7065	3.0593	2.9890	2.5391		1.7694	4.8620	4.7509	4.4759	2.5238	2.5211	3.0900	3.0184
H11	2.1417	2.7292	1.1013	4.1283	2.1566	3.3757	2.4758	2.4223	3.0994	1.7694		4.7921	4.3174	4.7289	2.4822	3.0874	2.5353	3.6286
H12	3.5027	2.1746	4.7037	1.0987	6.0281	3.9132	3.7613	2.5045	2.5065	4.8620	4.7921		1.7752	1.7780	6.8694	6.3252	6.2149	4.8040
H13	2.8302	2.1783	4.2145	1.1002	5.2605	3.3570	2.5719	2.5249	3.0868	4.7509	4.3174	1.7752		1.7768	6.2065	5.5956	5.1593	4.0263
H14	2.8243	2.1743	4.2658	1.0971	5.3142	2.6289	3.1024	3.0821	2.5244	4.4759	4.7289	1.7780	1.7768		6.2942	5.3419	5.4870	3.4476
H15	3.5106	4.7071	2.1772	6.0260	1.0983	4.0304	3.7772	4.7674	4.8865	2.5238	2.4822	6.8694	6.2065	6.2942		1.7633	1.7737	3.7095
H16	2.8793	4.2875	2.1902	5.3652	1.1004	2.7830	3.2185	4.7425	4.4486	2.5211	3.0874	6.3252	5.5956	5.3419	1.7633		1.7818	2.2078
H17	2.8183	4.2279	2.1824	5.2434	1.1006	3.3769	2.5912	4.3731	4.7594	3.0900	2.5353	6.2149	5.1593	5.4870	1.7737	1.7818		2.9232
H18	1.9623	3.2170	2.6363	3.7733	2.6747	0.9624	2.3026	4.0582	3.4946	3.0184	3.6286	4.8040	4.0263	3.4476	3.7095	2.2078	2.9232

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	113.844	C1	C2	H8	108.028
C1	C2	H9	107.997	C1	C3	C5	113.984
C1	C3	H10	108.474	C1	C3	H11	107.930
C1	O6	H18	108.586	C2	C1	C3	112.256
C2	C1	O6	106.817	C2	C1	H7	108.532
C2	C4	H12	110.894	C2	C4	H13	111.101
C2	C4	H14	110.976	C3	C1	O6	111.754
C3	C1	H7	108.486	C3	C5	H15	111.048
C3	C5	H16	111.961	C3	C5	H17	111.328
C4	C2	H8	109.951	C4	C2	H9	109.996
C5	C3	H10	110.024	C5	C3	H11	109.252
O6	C1	H7	108.905	H8	C2	H9	106.756
H10	C3	H11	106.921	H12	C4	H13	107.666
H12	C4	H14	108.140	H13	C4	H14	107.925
H15	C5	H16	106.638	H15	C5	H17	107.537
H16	C5	H17	108.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.754
2	C	0.698
3	C	0.584
4	C	0.473
5	C	0.524
6	O	-0.571
7	H	-0.487
8	H	-0.300
9	H	-0.303
10	H	-0.306
11	H	-0.288
12	H	-0.135
13	H	-0.151
14	H	-0.121
15	H	-0.161
16	H	-0.168
17	H	-0.141
18	H	0.100

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

	x	y	z	Total
	1.160	-0.699	0.829	1.588
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.503	2.153	0.206
y	2.153	-39.834	1.250
z	0.206	1.250	-40.468

Traceless
	x	y	z
x	0.648	2.153	0.206
y	2.153	0.151	1.250
z	0.206	1.250	-0.799

Polar
3z²-r²	-1.598
x²-y²	0.331
xy	2.153
xz	0.206
yz	1.250

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

	x	y	z
x	12.151	0.052	0.016
y	0.052	9.859	0.135
z	0.016	0.135	9.330

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/aug-cc-pVDZ

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: B3PW91/aug-cc-pVDZ

States and conformations

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