CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-270.327676
Energy at 298.15K	-270.341123
Nuclear repulsion energy	256.154345

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 CCD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3526	3429	1.24
2	A	3143	3056	16.11
3	A	3113	3027	36.37
4	A	3104	3018	57.13
5	A	3100	3014	23.16
6	A	3086	3001	6.00
7	A	3080	2995	3.80
8	A	3047	2963	30.49
9	A	3041	2957	0.48
10	A	3038	2954	25.75
11	A	3034	2950	19.38
12	A	2984	2901	30.42
13	A	1597	1553	5.46
14	A	1596	1552	5.89
15	A	1583	1539	6.55
16	A	1578	1535	5.39
17	A	1562	1519	4.69
18	A	1554	1511	0.12
19	A	1477	1436	5.66
20	A	1469	1428	12.25
21	A	1454	1414	2.94
22	A	1431	1391	5.57
23	A	1421	1382	2.64
24	A	1378	1340	8.60
25	A	1364	1326	1.24
26	A	1339	1302	0.73
27	A	1298	1262	27.09
28	A	1191	1158	14.72
29	A	1178	1145	1.53
30	A	1124	1093	13.80
31	A	1081	1051	7.79
32	A	1040	1012	13.26
33	A	1032	1003	9.86
34	A	970	943	37.10
35	A	924	898	8.48
36	A	885	860	6.29
37	A	800	777	1.53
38	A	785	763	0.78
39	A	500	486	3.00
40	A	452	440	10.53
41	A	407	396	10.14
42	A	339	329	22.02
43	A	290	282	32.67
44	A	241	234	17.08
45	A	219	212	37.23
46	A	183	178	26.25
47	A	122	119	2.01
48	A	88	86	3.29

Unscaled Zero Point Vibrational Energy (zpe) 36623.1 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 35608.7 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 CCD/3-21G

A	B	C
0.24292	0.06265	0.05431

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

Geometric Data calculated at CCD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.019	0.249
C2	-1.288	-0.726	-0.236
C3	1.280	-0.753	-0.197
C4	-2.562	0.023	0.237
C5	2.565	0.017	0.209
O6	-0.061	1.329	-0.352
H7	-0.024	0.048	1.353
H8	-1.285	-1.764	0.127
H9	-1.254	-0.744	-1.336
H10	1.243	-0.856	-1.291
H11	1.284	-1.760	0.245
H12	-3.468	-0.431	-0.186
H13	-2.638	-0.004	1.334
H14	-2.488	1.067	-0.087
H15	3.466	-0.517	-0.121
H16	2.561	1.009	-0.261
H17	2.616	0.140	1.302
H18	0.536	1.922	0.172

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5417	1.5465	2.5555	2.5722	1.4776	1.1055	2.1670	2.1437	2.1533	2.1672	3.5133	2.8461	2.7295	3.5275	2.8122	2.8303	2.0164
C2	1.5417		2.5678	1.5515	3.9491	2.3964	2.1723	1.1003	1.0999	2.7454	2.8135	2.2009	2.1930	2.1623	4.7598	4.2216	4.2843	3.2402
C3	1.5465	2.5678		3.9428	1.5527	2.4812	2.1778	2.7761	2.7781	1.0998	1.1002	4.7588	4.2721	4.1854	2.2005	2.1797	2.1977	2.8006
C4	2.5555	1.5515	3.9428		5.1268	2.8823	2.7720	2.1990	2.1839	4.1936	4.2389	1.0986	1.1003	1.0953	6.0624	5.2400	5.2875	3.6331
C5	2.5722	3.9491	1.5527	5.1268		2.9886	2.8309	4.2434	4.1900	2.1822	2.1915	6.0629	5.3231	5.1694	1.0981	1.0982	1.1005	2.7836
O6	1.4776	2.3964	2.4812	2.8823	2.9886		2.1333	3.3616	2.5870	2.7128	3.4222	3.8389	3.3559	2.4557	3.9873	2.6423	3.3640	0.9904
H7	1.1055	2.1723	2.1778	2.7720	2.8309	2.1333		2.5248	3.0605	3.0684	2.4913	3.8023	2.6139	3.0301	3.8307	3.1956	2.6426	2.2844
H8	2.1670	1.1003	2.7761	2.1990	4.2434	3.3616	2.5248		1.7836	3.0384	2.5719	2.5771	2.5267	3.0834	4.9188	4.7577	4.4973	4.1112
H9	2.1437	1.0999	2.7781	2.1839	4.1900	2.5870	3.0605	1.7836		2.5008	3.1582	2.5139	3.0965	2.5219	4.8795	4.3341	4.7664	3.5473
H10	2.1533	2.7454	1.0998	4.1936	2.1822	2.7128	3.0684	3.0384	2.5008		1.7833	4.8582	4.7626	4.3670	2.5346	2.5054	3.0985	3.2186
H11	2.1672	2.8135	1.1002	4.2389	2.1915	3.4222	2.4913	2.5719	3.1582	1.7833		4.9534	4.4328	4.7254	2.5384	3.0917	2.5498	3.7580
H12	3.5133	2.2009	4.7588	1.0986	6.0629	3.8389	3.8023	2.5771	2.5139	4.8582	4.9534		1.7842	1.7927	6.9351	6.1989	6.2896	4.6573
H13	2.8461	2.1930	4.2721	1.1003	5.3231	3.3559	2.6139	2.5267	3.0965	4.7626	4.4328	1.7842		1.7857	6.2958	5.5312	5.2559	3.8892
H14	2.7295	2.1623	4.1854	1.0953	5.1694	2.4557	3.0301	3.0834	2.5219	4.3670	4.7254	1.7927	1.7857		6.1610	5.0518	5.3703	3.1524
H15	3.5275	4.7598	2.2005	6.0624	1.0981	3.9873	3.8307	4.9188	4.8795	2.5346	2.5384	6.9351	6.2958	6.1610		1.7799	1.7829	3.8236
H16	2.8122	4.2216	2.1797	5.2400	1.0982	2.6423	3.1956	4.7577	4.3341	2.5054	3.0917	6.1989	5.5312	5.0518	1.7799		1.7897	2.2631
H17	2.8303	4.2843	2.1977	5.2875	1.1005	3.3640	2.6426	4.4973	4.7664	3.0985	2.5498	6.2896	5.2559	5.3703	1.7829	1.7897		2.9633
H18	2.0164	3.2402	2.8006	3.6331	2.7836	0.9904	2.2844	4.1112	3.5473	3.2186	3.7580	4.6573	3.8892	3.1524	3.8236	2.2631	2.9633

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	111.416	C1	C2	H8	109.063
C1	C2	H9	107.299	C1	C3	C5	112.185
C1	C3	H10	107.722	C1	C3	H11	108.762
C1	O6	H18	107.944	C2	C1	C3	112.503
C2	C1	O6	105.043	C2	C1	H7	109.184
C2	C4	H12	111.149	C2	C4	H13	110.424
C2	C4	H14	108.333	C3	C1	O6	110.245
C3	C1	H7	109.282	C3	C5	H15	111.059
C3	C5	H16	109.425	C3	C5	H17	110.692
C4	C2	H8	110.895	C4	C2	H9	109.734
C5	C3	H10	109.527	C5	C3	H11	110.228
O6	C1	H7	110.524	H8	C2	H9	108.316
H10	C3	H11	108.309	H12	C4	H13	108.467
H12	C4	H14	109.596	H13	C4	H14	108.842
H15	C5	H16	108.270	H15	C5	H17	108.367
H16	C5	H17	108.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/3-21G

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: CCD/3-21G

States and conformations

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