CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-272.725520
Energy at 298.15K	-272.738643
HF Energy	-272.725520
Nuclear repulsion energy	257.565888

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3677	13.47
2	A	3056	3019	21.52
3	A	3039	3002	26.54
4	A	3034	2998	41.91
5	A	3025	2988	47.22
6	A	3000	2963	17.88
7	A	2991	2955	0.63
8	A	2969	2933	36.26
9	A	2962	2926	54.76
10	A	2959	2923	17.53
11	A	2954	2919	0.71
12	A	2865	2831	47.82
13	A	1459	1441	7.73
14	A	1456	1438	6.24
15	A	1447	1429	7.54
16	A	1444	1426	6.52
17	A	1427	1410	4.24
18	A	1416	1399	0.40
19	A	1379	1363	11.94
20	A	1359	1343	3.55
21	A	1355	1338	3.37
22	A	1337	1320	9.44
23	A	1320	1304	0.54
24	A	1281	1266	10.88
25	A	1265	1250	2.26
26	A	1241	1226	7.39
27	A	1213	1199	24.65
28	A	1132	1118	15.85
29	A	1115	1101	6.77
30	A	1061	1049	5.90
31	A	1039	1027	18.50
32	A	1007	995	2.97
33	A	997	985	1.17
34	A	938	926	56.98
35	A	909	898	12.53
36	A	837	827	4.12
37	A	753	744	1.74
38	A	745	736	0.23
39	A	479	474	2.90
40	A	463	457	6.46
41	A	385	380	1.05
42	A	300	296	6.03
43	A	263	260	71.41
44	A	231	228	29.85
45	A	204	202	1.33
46	A	184	181	0.09
47	A	108	107	1.25
48	A	93	92	0.43

Unscaled Zero Point Vibrational Energy (zpe) 35108.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 34683.2 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 PBEPBE/Def2TZVPP

A	B	C
0.24423	0.06274	0.05455

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.035	0.207
C2	-1.278	-0.677	-0.256
C3	1.259	-0.719	-0.221
C4	-2.566	-0.033	0.263
C5	2.557	-0.049	0.240
O6	-0.045	1.359	-0.334
H7	-0.023	0.084	1.316
H8	-1.224	-1.727	0.071
H9	-1.279	-0.686	-1.358
H10	1.254	-0.807	-1.318
H11	1.211	-1.742	0.185
H12	-3.450	-0.576	-0.097
H13	-2.596	-0.039	1.362
H14	-2.643	1.008	-0.072
H15	3.434	-0.645	-0.047
H16	2.680	0.945	-0.214
H17	2.581	0.069	1.334
H18	0.621	1.901	0.110

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5285	1.5352	2.5600	2.5664	1.4312	1.1094	2.1451	2.1413	2.1511	2.1546	3.5100	2.8352	2.8230	3.5168	2.8688	2.8229	1.9715
C2	1.5285		2.5379	1.5308	3.9179	2.3820	2.1507	1.1005	1.1014	2.7482	2.7427	2.1808	2.1825	2.1766	4.7162	4.2780	4.2395	3.2231
C3	1.5352	2.5379		3.9163	1.5315	2.4563	2.1561	2.6956	2.7815	1.1011	1.1015	4.7137	4.2226	4.2698	2.1823	2.1879	2.1868	2.7168
C4	2.5600	1.5308	3.9163		5.1234	2.9412	2.7550	2.1695	2.1698	4.2056	4.1461	1.0983	1.0998	1.0966	6.0386	5.3581	5.2579	3.7313
C5	2.5664	3.9179	1.5315	5.1234		3.0141	2.7985	4.1400	4.2041	2.1686	2.1637	6.0403	5.2739	5.3155	1.0979	1.0994	1.1005	2.7511
O6	1.4312	2.3820	2.4563	2.9412	3.0141		2.0853	3.3282	2.5986	2.7109	3.3858	3.9240	3.3673	2.6343	4.0249	2.7594	3.3679	0.9666
H7	1.1094	2.1507	2.1561	2.7550	2.7985	2.0853		2.5041	3.0523	3.0595	2.4765	3.7658	2.5764	3.1053	3.7861	3.2231	2.6036	2.2739
H8	2.1451	1.1005	2.6956	2.1695	4.1400	3.3282	2.5041		1.7683	2.9852	2.4373	2.5124	2.5295	3.0845	4.7827	4.7392	4.3922	4.0701
H9	2.1413	1.1014	2.7815	2.1698	4.2041	2.5986	3.0523	1.7683		2.5356	3.1136	2.5132	3.0902	2.5264	4.8915	4.4320	4.7654	3.5293
H10	2.1511	2.7482	1.1011	4.2056	2.1686	2.7109	3.0595	2.9852	2.5356		1.7707	4.8654	4.7531	4.4754	2.5288	2.5149	3.0922	3.1265
H11	2.1546	2.7427	1.1015	4.1461	2.1637	3.3858	2.4765	2.4373	3.1136	1.7707		4.8134	4.3331	4.7412	2.4894	3.0881	2.5442	3.6911
H12	3.5100	2.1808	4.7137	1.0983	6.0403	3.9240	3.7658	2.5124	2.5132	4.8654	4.8134		1.7744	1.7783	6.8846	6.3178	6.2321	4.7703
H13	2.8352	2.1825	4.2226	1.0998	5.2739	3.3673	2.5764	2.5295	3.0902	4.7531	4.3331	1.7744		1.7764	6.2214	5.5938	5.1777	3.9599
H14	2.8230	2.1766	4.2698	1.0966	5.3155	2.6343	3.1053	3.0845	2.5264	4.4754	4.7412	1.7783	1.7764		6.2971	5.3254	5.4902	3.3885
H15	3.5168	4.7162	2.1823	6.0386	1.0979	4.0249	3.7861	4.7827	4.8915	2.5288	2.4894	6.8846	6.2214	6.2971		1.7669	1.7729	3.7970
H16	2.8688	4.2780	2.1879	5.3581	1.0994	2.7594	3.2231	4.7392	4.4320	2.5149	3.0881	6.3178	5.5938	5.3254	1.7669		1.7815	2.2936
H17	2.8229	4.2395	2.1868	5.2579	1.1005	3.3679	2.6036	4.3922	4.7654	3.0922	2.5442	6.2321	5.1777	5.4902	1.7729	1.7815		2.9490
H18	1.9715	3.2231	2.7168	3.7313	2.7511	0.9666	2.2739	4.0701	3.5293	3.1265	3.6911	4.7703	3.9599	3.3885	3.7970	2.2936	2.9490

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	113.605	C1	C2	H8	108.259
C1	C2	H9	107.921	C1	C3	C5	113.620
C1	C3	H10	108.238	C1	C3	H11	108.481
C1	O6	H18	109.075	C2	C1	C3	111.867
C2	C1	O6	107.137	C2	C1	H7	108.187
C2	C4	H12	111.022	C2	C4	H13	111.069
C2	C4	H14	110.790	C3	C1	O6	111.748
C3	C1	H7	108.153	C3	C5	H15	111.118
C3	C5	H16	111.474	C3	C5	H17	111.323
C4	C2	H8	109.993	C4	C2	H9	109.970
C5	C3	H10	109.842	C5	C3	H11	109.434
O6	C1	H7	109.683	H8	C2	H9	106.845
H10	C3	H11	107.004	H12	C4	H13	107.654
H12	C4	H14	108.224	H13	C4	H14	107.948
H15	C5	H16	107.053	H15	C5	H17	107.508
H16	C5	H17	108.164

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.144
2	C	-0.088
3	C	-0.094
4	C	-0.257
5	C	-0.274
6	O	-0.323
7	H	0.037
8	H	0.051
9	H	0.055
10	H	0.060
11	H	0.047
12	H	0.078
13	H	0.064
14	H	0.094
15	H	0.083
16	H	0.065
17	H	0.081
18	H	0.178

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

	x	y	z	Total
	1.128	-0.599	0.781	1.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.873	2.100	0.209
y	2.100	-40.030	1.195
z	0.209	1.195	-40.805

Traceless
	x	y	z
x	0.545	2.100	0.209
y	2.100	0.309	1.195
z	0.209	1.195	-0.854

Polar
3z²-r²	-1.707
x²-y²	0.157
xy	2.100
xz	0.209
yz	1.195

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

	x	y	z
x	12.371	0.069	0.040
y	0.069	9.807	0.134
z	0.040	0.134	9.283

<r²> (average value of r²) Å²

<r²>	226.674
(<r²>)^1/2	15.056

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

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