CCCBDB calculation results Page

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

Energy calculated at QCISD(T)/6-31G*

	hartrees
Energy at 0K	-272.114931
Energy at 298.15K	-272.128390
Nuclear repulsion energy	258.010274

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 QCISD(T)/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3739	3586
2	A	3152	3024
3	A	3126	2999
4	A	3118	2991
5	A	3116	2989
6	A	3088	2962
7	A	3079	2954
8	A	3049	2925
9	A	3043	2919
10	A	3042	2918
11	A	3036	2913
12	A	2962	2841
13	A	1557	1494
14	A	1552	1489
15	A	1544	1481
16	A	1540	1477
17	A	1529	1466
18	A	1520	1458
19	A	1478	1418
20	A	1455	1396
21	A	1448	1389
22	A	1430	1372
23	A	1400	1343
24	A	1357	1301
25	A	1336	1282
26	A	1310	1256
27	A	1287	1234
28	A	1199	1150
29	A	1180	1132
30	A	1122	1076
31	A	1094	1049
32	A	1063	1020
33	A	1048	1005
34	A	995	954
35	A	955	916
36	A	880	844
37	A	793	761
38	A	785	753
39	A	503	483
40	A	483	464
41	A	406	389
42	A	325	312
43	A	302	290
44	A	244	234
45	A	223	214
46	A	191	183
47	A	114	109
48	A	101	97

Unscaled Zero Point Vibrational Energy (zpe) 36648.3 cm^-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 35156.8 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 QCISD(T)/6-31G*

A	B	C
0.24672	0.06307	0.05486

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

Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.015	0.217
C2	-1.279	-0.686	-0.250
C3	1.262	-0.725	-0.214
C4	-2.556	-0.012	0.257
C5	2.550	-0.027	0.233
O6	-0.050	1.340	-0.339
H7	-0.024	0.079	1.324
H8	-1.243	-1.735	0.083
H9	-1.270	-0.697	-1.352
H10	1.247	-0.816	-1.311
H11	1.229	-1.746	0.198
H12	-3.451	-0.537	-0.104
H13	-2.587	-0.011	1.356
H14	-2.600	1.028	-0.086
H15	3.436	-0.613	-0.046
H16	2.650	0.960	-0.239
H17	2.569	0.109	1.325
H18	0.639	1.866	0.103

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5256	1.5314	2.5488	2.5587	1.4376	1.1089	2.1466	2.1359	2.1451	2.1521	3.5016	2.8196	2.7991	3.5104	2.8575	2.8065	1.9636
C2	1.5256		2.5416	1.5307	3.9160	2.3717	2.1546	1.1014	1.1013	2.7428	2.7595	2.1813	2.1790	2.1699	4.7201	4.2602	4.2338	3.2121
C3	1.5314	2.5416		3.9124	1.5320	2.4493	2.1594	2.7172	2.7759	1.1009	1.1016	4.7173	4.2175	4.2423	2.1834	2.1829	2.1845	2.6828
C4	2.5488	1.5307	3.9124		5.1068	2.9093	2.7500	2.1738	2.1705	4.1915	4.1639	1.0984	1.0998	1.0957	6.0298	5.3194	5.2369	3.7094
C5	2.5587	3.9160	1.5320	5.1068		2.9933	2.7977	4.1629	4.1901	2.1694	2.1683	6.0321	5.2589	5.2668	1.0978	1.0987	1.1003	2.6931
O6	1.4376	2.3717	2.4493	2.9093	2.9933		2.0880	3.3255	2.5811	2.6974	3.3834	3.8913	3.3372	2.5811	4.0066	2.7286	3.3384	0.9731
H7	1.1089	2.1546	2.1594	2.7500	2.7977	2.0880		2.5135	3.0523	3.0592	2.4830	3.7638	2.5654	3.0868	3.7845	3.2202	2.5928	2.2638
H8	2.1466	1.1014	2.7172	2.1738	4.1629	3.3255	2.5135		1.7714	2.9978	2.4745	2.5188	2.5300	3.0829	4.8131	4.7458	4.4131	4.0632
H9	2.1359	1.1013	2.7759	2.1705	4.1901	2.5811	3.0523	1.7714		2.5201	3.1220	2.5171	3.0884	2.5185	4.8845	4.3988	4.7490	3.5111
H10	2.1451	2.7428	1.1009	4.1915	2.1694	2.6974	3.0592	2.9978	2.5201		1.7724	4.8579	4.7393	4.4380	2.5364	2.5043	3.0907	3.0921
H11	2.1521	2.7595	1.1016	4.1639	2.1683	3.3834	2.4830	2.4745	3.1220	1.7724		4.8426	4.3489	4.7362	2.4925	3.0872	2.5508	3.6606
H12	3.5016	2.1813	4.7173	1.0984	6.0321	3.8913	3.7638	2.5188	2.5171	4.8579	4.8426		1.7767	1.7814	6.8871	6.2831	6.2208	4.7479
H13	2.8196	2.1790	4.2175	1.0998	5.2589	3.3372	2.5654	2.5300	3.0884	4.7393	4.3489	1.7767		1.7779	6.2131	5.5602	5.1577	3.9372
H14	2.7991	2.1699	4.2423	1.0957	5.2668	2.5811	3.0868	3.0829	2.5185	4.4380	4.7362	1.7814	1.7779		6.2547	5.2524	5.4362	3.3508
H15	3.5104	4.7201	2.1834	6.0298	1.0978	4.0066	3.7845	4.8131	4.8845	2.5364	2.4925	6.8871	6.2131	6.2547		1.7689	1.7752	3.7401
H16	2.8575	4.2602	2.1829	5.3194	1.0987	2.7286	3.2202	4.7458	4.3988	2.5043	3.0872	6.2831	5.5602	5.2524	1.7689		1.7824	2.2319
H17	2.8065	4.2338	2.1845	5.2369	1.1003	3.3384	2.5928	4.4131	4.7490	3.0907	2.5508	6.2208	5.1577	5.4362	1.7752	1.7824		2.8816
H18	1.9636	3.2121	2.6828	3.7094	2.6931	0.9731	2.2638	4.0632	3.5111	3.0921	3.6606	4.7479	3.9372	3.3508	3.7401	2.2319	2.8816

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	113.016	C1	C2	H8	108.516
C1	C2	H9	107.703	C1	C3	C5	113.282
C1	C3	H10	108.036	C1	C3	H11	108.535
C1	O6	H18	107.518	C2	C1	C3	112.482
C2	C1	O6	106.292	C2	C1	H7	108.701
C2	C4	H12	111.067	C2	C4	H13	110.798
C2	C4	H14	110.317	C3	C1	O6	111.133
C3	C1	H7	108.683	C3	C5	H15	111.178
C3	C5	H16	111.081	C3	C5	H17	111.112
C4	C2	H8	110.290	C4	C2	H9	110.041
C5	C3	H10	109.880	C5	C3	H11	109.750
O6	C1	H7	109.484	H8	C2	H9	107.064
H10	C3	H11	107.157	H12	C4	H13	107.849
H12	C4	H14	108.563	H13	C4	H14	108.147
H15	C5	H16	107.285	H15	C5	H17	107.729
H16	C5	H17	108.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD(T)/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: QCISD(T)/6-31G*

States and conformations

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