CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-272.832365
Energy at 298.15K	-272.845497
Nuclear repulsion energy	255.485555

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3636	8.78
2	A	3041	3046	26.18
3	A	3018	3023	32.90
4	A	3012	3017	55.54
5	A	3005	3010	58.43
6	A	2979	2984	26.64
7	A	2970	2975	1.66
8	A	2950	2955	32.80
9	A	2944	2948	55.26
10	A	2941	2946	28.38
11	A	2935	2940	6.69
12	A	2840	2845	58.07
13	A	1443	1446	4.02
14	A	1441	1444	3.97
15	A	1431	1433	5.64
16	A	1426	1428	3.91
17	A	1414	1416	1.29
18	A	1403	1405	0.80
19	A	1377	1379	6.52
20	A	1355	1357	1.21
21	A	1349	1351	0.67
22	A	1337	1339	10.09
23	A	1319	1321	0.28
24	A	1283	1285	12.88
25	A	1262	1264	8.50
26	A	1239	1241	7.43
27	A	1212	1213	25.06
28	A	1123	1125	15.03
29	A	1104	1106	4.20
30	A	1053	1055	8.78
31	A	1023	1025	15.86
32	A	1004	1006	1.86
33	A	988	990	0.39
34	A	927	929	54.65
35	A	901	903	11.17
36	A	835	837	3.48
37	A	754	756	1.95
38	A	749	750	0.32
39	A	478	478	2.55
40	A	464	464	6.15
41	A	382	383	1.81
42	A	303	304	3.15
43	A	266	267	66.08
44	A	232	233	28.99
45	A	215	215	5.13
46	A	186	186	0.26
47	A	104	104	2.16
48	A	90	90	0.04

Unscaled Zero Point Vibrational Energy (zpe) 34868.1 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 34923.9 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 BLYP/cc-pVDZ

A	B	C
0.24201	0.06167	0.05367

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.022	0.216
C2	-1.292	-0.687	-0.253
C3	1.276	-0.722	-0.222
C4	-2.584	-0.024	0.261
C5	2.579	-0.038	0.239
O6	-0.057	1.361	-0.337
H7	-0.021	0.076	1.336
H8	-1.246	-1.748	0.075
H9	-1.289	-0.696	-1.365
H10	1.269	-0.807	-1.330
H11	1.238	-1.758	0.182
H12	-3.485	-0.535	-0.136
H13	-2.641	-0.058	1.370
H14	-2.622	1.039	-0.046
H15	3.473	-0.604	-0.092
H16	2.669	0.985	-0.183
H17	2.627	0.044	1.346
H18	0.656	1.876	0.091

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5399	1.5470	2.5775	2.5873	1.4501	1.1206	2.1645	2.1584	2.1697	2.1729	3.5389	2.8757	2.8177	3.5496	2.8728	2.8668	1.9739
C2	1.5399		2.5682	1.5410	3.9552	2.3930	2.1730	1.1114	1.1122	2.7803	2.7819	2.2012	2.2025	2.1889	4.7678	4.2997	4.2953	3.2377
C3	1.5470	2.5682		3.9527	1.5418	2.4759	2.1780	2.7390	2.8083	1.1117	1.1123	4.7651	4.2797	4.2812	2.2035	2.2038	2.2070	2.6897
C4	2.5775	1.5410	3.9527		5.1633	2.9438	2.7817	2.1899	2.1854	4.2416	4.1985	1.1089	1.1110	1.1072	6.0950	5.3679	5.3237	3.7606
C5	2.5873	3.9552	1.5418	5.1633		3.0391	2.8237	4.1931	4.2385	2.1837	2.1811	6.0954	5.3407	5.3191	1.1085	1.1108	1.1114	2.7174
O6	1.4501	2.3930	2.4759	2.9438	3.0391		2.1095	3.3541	2.6095	2.7283	3.4170	3.9227	3.4062	2.6019	4.0471	2.7558	3.4306	0.9780
H7	1.1206	2.1730	2.1780	2.7817	2.8237	2.1095		2.5334	3.0822	3.0900	2.5059	3.8131	2.6236	3.0992	3.8346	3.2200	2.6479	2.2910
H8	2.1645	1.1114	2.7390	2.1899	4.1931	3.3541	2.5334		1.7836	3.0307	2.4873	2.5541	2.5453	3.1101	4.8585	4.7818	4.4533	4.0931
H9	2.1584	1.1122	2.8083	2.1854	4.2385	2.6095	3.0822	1.7836		2.5601	3.1478	2.5217	3.1175	2.5553	4.9294	4.4595	4.8202	3.5387
H10	2.1697	2.7803	1.1117	4.2416	2.1837	2.7283	3.0900	3.0307	2.5601		1.7867	4.9085	4.8100	4.4938	2.5358	2.5468	3.1196	3.0974
H11	2.1729	2.7819	1.1123	4.1985	2.1811	3.4170	2.5059	2.4873	3.1478	1.7867		4.8892	4.3990	4.7729	2.5293	3.1152	2.5557	3.6818
H12	3.5389	2.2012	4.7651	1.1089	6.0954	3.9227	3.8131	2.5541	2.5217	4.9085	4.8892		1.7916	1.7974	6.9577	6.3389	6.3155	4.7973
H13	2.8757	2.2025	4.2797	1.1110	5.3407	3.4062	2.6236	2.5453	3.1175	4.8100	4.3990	1.7916		1.7912	6.3095	5.6296	5.2687	4.0304
H14	2.8177	2.1889	4.2812	1.1072	5.3191	2.6019	3.0992	3.1101	2.5553	4.4938	4.7729	1.7974	1.7912		6.3126	5.2933	5.5211	3.3864
H15	3.5496	4.7678	2.2035	6.0950	1.1085	4.0471	3.8346	4.8585	4.9294	2.5358	2.5293	6.9577	6.3095	6.3126		1.7833	1.7902	3.7576
H16	2.8728	4.2997	2.2038	5.3679	1.1108	2.7558	3.2200	4.7818	4.4595	2.5468	3.1152	6.3389	5.6296	5.2933	1.7833		1.7963	2.2184
H17	2.8668	4.2953	2.2070	5.3237	1.1114	3.4306	2.6479	4.4533	4.8202	3.1196	2.5557	6.3155	5.2687	5.5211	1.7902	1.7963		2.9692
H18	1.9739	3.2377	2.6897	3.7606	2.7174	0.9780	2.2910	4.0931	3.5387	3.0974	3.6818	4.7973	4.0304	3.3864	3.7576	2.2184	2.9692

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	113.568	C1	C2	H8	108.371
C1	C2	H9	107.859	C1	C3	C5	113.785
C1	C3	H10	108.267	C1	C3	H11	108.482
C1	O6	H18	107.163	C2	C1	C3	112.602
C2	C1	O6	106.288	C2	C1	H7	108.502
C2	C4	H12	111.295	C2	C4	H13	111.266
C2	C4	H14	110.421	C3	C1	O6	111.359
C3	C1	H7	108.401	C3	C5	H15	111.443
C3	C5	H16	111.328	C3	C5	H17	111.544
C4	C2	H8	110.255	C4	C2	H9	109.856
C5	C3	H10	109.701	C5	C3	H11	109.462
O6	C1	H7	109.624	H8	C2	H9	106.671
H10	C3	H11	106.909	H12	C4	H13	107.621
H12	C4	H14	108.398	H13	C4	H14	107.700
H15	C5	H16	106.939	H15	C5	H17	107.494
H16	C5	H17	107.868

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.060
2	C	0.038
3	C	0.040
4	C	0.028
5	C	0.006
6	O	-0.235
7	H	-0.037
8	H	-0.016
9	H	-0.006
10	H	-0.008
11	H	-0.015
12	H	-0.005
13	H	-0.002
14	H	0.016
15	H	0.006
16	H	-0.003
17	H	0.004
18	H	0.128

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

	x	y	z	Total
	1.024	-0.343	0.824	1.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.040	1.948	0.227
y	1.948	-39.482	1.337
z	0.227	1.337	-40.594

Traceless
	x	y	z
x	-0.002	1.948	0.227
y	1.948	0.834	1.337
z	0.227	1.337	-0.833

Polar
3z²-r²	-1.666
x²-y²	-0.557
xy	1.948
xz	0.227
yz	1.337

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

	x	y	z
x	11.300	0.131	0.066
y	0.131	8.942	0.142
z	0.066	0.142	8.448

<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: BLYP/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: BLYP/cc-pVDZ

States and conformations

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