CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-272.641179
Energy at 298.15K	-272.654616
HF Energy	-272.365695
Nuclear repulsion energy	258.424722

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3590	13.47
2	A	3180	3019	23.45
3	A	3155	2995	30.82
4	A	3148	2988	57.76
5	A	3145	2985	44.96
6	A	3118	2960	25.53
7	A	3110	2952	1.60
8	A	3081	2925	27.11
9	A	3076	2920	52.56
10	A	3073	2917	21.52
11	A	3068	2912	2.75
12	A	2995	2843	49.39
13	A	1564	1485	5.94
14	A	1560	1481	5.24
15	A	1551	1472	5.77
16	A	1547	1469	4.74
17	A	1532	1455	1.65
18	A	1523	1446	0.31
19	A	1473	1398	5.86
20	A	1457	1383	2.12
21	A	1452	1378	3.85
22	A	1432	1360	12.41
23	A	1405	1334	0.21
24	A	1360	1291	14.75
25	A	1342	1274	4.53
26	A	1316	1249	6.52
27	A	1285	1220	33.11
28	A	1197	1136	21.84
29	A	1180	1120	3.53
30	A	1117	1061	10.54
31	A	1085	1030	24.42
32	A	1065	1010	4.16
33	A	1046	993	0.26
34	A	993	942	49.81
35	A	951	903	9.06
36	A	880	836	4.46
37	A	794	754	1.65
38	A	787	747	0.19
39	A	503	478	2.96
40	A	483	459	9.22
41	A	403	382	4.23
42	A	321	305	39.11
43	A	305	289	53.58
44	A	244	231	32.57
45	A	222	210	4.57
46	A	191	181	0.56
47	A	110	105	1.76
48	A	96	91	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36851.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34979.2 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 B2PLYP/6-31G*

A	B	C
0.24831	0.06311	0.05487

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.018	0.220
C2	-1.279	-0.684	-0.248
C3	1.260	-0.725	-0.208
C4	-2.558	-0.013	0.250
C5	2.551	-0.028	0.226
O6	-0.049	1.339	-0.333
H7	-0.025	0.081	1.321
H8	-1.242	-1.726	0.090
H9	-1.269	-0.703	-1.344
H10	1.245	-0.830	-1.299
H11	1.230	-1.736	0.214
H12	-3.445	-0.535	-0.119
H13	-2.601	-0.013	1.344
H14	-2.601	1.024	-0.089
H15	3.430	-0.612	-0.060
H16	2.648	0.954	-0.247
H17	2.583	0.110	1.312
H18	0.644	1.861	0.097

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5247	1.5311	2.5497	2.5598	1.4327	1.1034	2.1408	2.1337	2.1441	2.1476	3.4973	2.8260	2.7980	3.5069	2.8553	2.8137	1.9586
C2	1.5247		2.5393	1.5282	3.9139	2.3693	2.1491	1.0963	1.0963	2.7376	2.7591	2.1756	2.1757	2.1660	4.7129	4.2549	4.2396	3.2081
C3	1.5311	2.5393		3.9107	1.5294	2.4470	2.1541	2.7119	2.7720	1.0959	1.0967	4.7100	4.2218	4.2404	2.1779	2.1788	2.1809	2.6753
C4	2.5497	1.5282	3.9107		5.1088	2.9093	2.7515	2.1666	2.1633	4.1868	4.1617	1.0937	1.0951	1.0913	6.0257	5.3185	5.2508	3.7129
C5	2.5598	3.9139	1.5294	5.1088		2.9897	2.8016	4.1583	4.1839	2.1614	2.1596	6.0272	5.2719	5.2677	1.0931	1.0943	1.0957	2.6869
O6	1.4327	2.3693	2.4470	2.9093	2.9897		2.0787	3.3170	2.5845	2.7040	3.3754	3.8853	3.3403	2.5836	3.9976	2.7256	3.3382	0.9682
H7	1.1034	2.1491	2.1541	2.7515	2.8016	2.0787		2.5032	3.0436	3.0510	2.4708	3.7616	2.5776	3.0843	3.7849	3.2202	2.6083	2.2612
H8	2.1408	1.0963	2.7119	2.1666	4.1583	3.3170	2.5032		1.7615	2.9863	2.4753	2.5132	2.5211	3.0729	4.8058	4.7367	4.4157	4.0531
H9	2.1337	1.0963	2.7720	2.1633	4.1839	2.5845	3.0436	1.7615		2.5170	3.1202	2.5035	3.0786	2.5166	4.8716	4.3920	4.7483	3.5083
H10	2.1441	2.7376	1.0959	4.1868	2.1614	2.7040	3.0510	2.9863	2.5170		1.7635	4.8454	4.7376	4.4378	2.5213	2.5018	3.0804	3.0905
H11	2.1476	2.7591	1.0967	4.1617	2.1596	3.3754	2.4708	2.4753	3.1202	1.7635		4.8384	4.3500	4.7316	2.4862	3.0763	2.5387	3.6465
H12	3.4973	2.1756	4.7100	1.0937	6.0272	3.8853	3.7616	2.5132	2.5035	4.8454	4.8384		1.7679	1.7729	6.8759	6.2742	6.2291	4.7443
H13	2.8260	2.1757	4.2218	1.0951	5.2719	3.3403	2.5776	2.5211	3.0786	4.7376	4.3500	1.7679		1.7690	6.2211	5.5698	5.1855	3.9493
H14	2.7980	2.1660	4.2404	1.0913	5.2677	2.5836	3.0843	3.0729	2.5166	4.4378	4.7316	1.7729	1.7690		6.2491	5.2524	5.4473	3.3566
H15	3.5069	4.7129	2.1779	6.0257	1.0931	3.9976	3.7849	4.8058	4.8716	2.5213	2.4862	6.8759	6.2211	6.2491		1.7600	1.7662	3.7281
H16	2.8553	4.2549	2.1788	5.3185	1.0943	2.7256	3.2202	4.7367	4.3920	2.5018	3.0763	6.2742	5.5698	5.2524	1.7600		1.7742	2.2266
H17	2.8137	4.2396	2.1809	5.2508	1.0957	3.3382	2.6083	4.4157	4.7483	3.0804	2.5387	6.2291	5.1855	5.4473	1.7662	1.7742		2.8811
H18	1.9586	3.2081	2.6753	3.7129	2.6869	0.9682	2.2612	4.0531	3.5083	3.0905	3.6465	4.7443	3.9493	3.3566	3.7281	2.2266	2.8811

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	113.268	C1	C2	H8	108.420
C1	C2	H9	107.872	C1	C3	C5	113.520
C1	C3	H10	108.266	C1	C3	H11	108.496
C1	O6	H18	107.755	C2	C1	C3	112.396
C2	C1	O6	106.435	C2	C1	H7	108.654
C2	C4	H12	111.067	C2	C4	H13	110.992
C2	C4	H14	110.447	C3	C1	O6	111.260
C3	C1	H7	108.614	C3	C5	H15	111.202
C3	C5	H16	111.202	C3	C5	H17	111.287
C4	C2	H8	110.197	C4	C2	H9	109.940
C5	C3	H10	109.726	C5	C3	H11	109.541
O6	C1	H7	109.414	H8	C2	H9	106.917
H10	C3	H11	107.082	H12	C4	H13	107.747
H12	C4	H14	108.462	H13	C4	H14	108.011
H15	C5	H16	107.145	H15	C5	H17	107.594
H16	C5	H17	108.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.149
2	C	-0.278
3	C	-0.277
4	C	-0.465
5	C	-0.485
6	O	-0.685
7	H	0.118
8	H	0.139
9	H	0.154
10	H	0.154
11	H	0.141
12	H	0.147
13	H	0.141
14	H	0.178
15	H	0.162
16	H	0.148
17	H	0.148
18	H	0.413

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.695	0.156	0.082
y	0.156	8.020	0.043
z	0.082	0.043	7.586

<r²> (average value of r²) Å²

<r²>	224.817
(<r²>)^1/2	14.994

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

using model chemistry: B2PLYP/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
	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: B2PLYP/6-31G*

States and conformations

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