CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-272.980744
Energy at 298.15K	-272.994104
Nuclear repulsion energy	257.706667

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3602	9.55
2	A	3140	3008	26.89
3	A	3116	2985	33.25
4	A	3108	2978	60.87
5	A	3104	2973	55.66
6	A	3078	2949	25.16
7	A	3069	2940	1.78
8	A	3047	2919	31.06
9	A	3042	2914	57.46
10	A	3039	2911	21.06
11	A	3033	2906	2.30
12	A	2954	2830	52.23
13	A	1543	1478	5.88
14	A	1540	1476	5.03
15	A	1531	1467	5.76
16	A	1527	1463	4.54
17	A	1512	1449	1.33
18	A	1503	1439	0.29
19	A	1455	1393	5.17
20	A	1438	1378	2.95
21	A	1434	1374	2.65
22	A	1415	1355	13.05
23	A	1390	1332	0.23
24	A	1345	1289	16.37
25	A	1326	1270	5.95
26	A	1301	1246	8.00
27	A	1270	1217	32.39
28	A	1179	1129	20.40
29	A	1167	1118	3.85
30	A	1100	1054	10.69
31	A	1066	1022	23.46
32	A	1050	1006	4.74
33	A	1030	987	0.09
34	A	982	941	51.41
35	A	935	896	8.83
36	A	868	832	4.63
37	A	786	753	1.55
38	A	779	746	0.18
39	A	496	476	2.98
40	A	479	459	8.76
41	A	396	380	3.80
42	A	313	300	24.10
43	A	301	289	68.44
44	A	241	231	29.43
45	A	219	210	4.15
46	A	189	181	0.55
47	A	111	106	1.76
48	A	96	92	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36399.7 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 34870.9 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 B3LYPultrafine/6-31G*

A	B	C
0.24692	0.06264	0.05447

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.024	0.217
C2	-1.282	-0.682	-0.250
C3	1.263	-0.722	-0.211
C4	-2.568	-0.020	0.253
C5	2.561	-0.036	0.229
O6	-0.050	1.347	-0.331
H7	-0.025	0.084	1.321
H8	-1.240	-1.727	0.084
H9	-1.276	-0.700	-1.348
H10	1.253	-0.825	-1.304
H11	1.228	-1.738	0.206
H12	-3.454	-0.543	-0.123
H13	-2.616	-0.030	1.349
H14	-2.618	1.022	-0.076
H15	3.438	-0.620	-0.067
H16	2.665	0.955	-0.231
H17	2.599	0.089	1.319
H18	0.653	1.865	0.089

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5294	1.5361	2.5599	2.5702	1.4327	1.1056	2.1455	2.1407	2.1516	2.1530	3.5084	2.8427	2.8088	3.5184	2.8659	2.8318	1.9601
C2	1.5294		2.5462	1.5313	3.9263	2.3756	2.1531	1.0982	1.0984	2.7492	2.7613	2.1801	2.1820	2.1722	4.7245	4.2728	4.2569	3.2166
C3	1.5361	2.5462		3.9229	1.5324	2.4538	2.1585	2.7142	2.7828	1.0981	1.0986	4.7218	4.2383	4.2575	2.1822	2.1854	2.1873	2.6751
C4	2.5599	1.5313	3.9229		5.1289	2.9245	2.7601	2.1695	2.1667	4.2039	4.1671	1.0958	1.0974	1.0936	6.0449	5.3446	5.2771	3.7355
C5	2.5702	3.9263	1.5324	5.1289		3.0067	2.8097	4.1632	4.2015	2.1647	2.1620	6.0466	5.2965	5.2944	1.0952	1.0968	1.0979	2.6965
O6	1.4327	2.3756	2.4538	2.9245	3.0067		2.0802	3.3232	2.5941	2.7135	3.3822	3.8998	3.3626	2.6014	4.0133	2.7442	3.3649	0.9686
H7	1.1056	2.1531	2.1585	2.7601	2.8097	2.0802		2.5077	3.0506	3.0585	2.4765	3.7734	2.5934	3.0910	3.7973	3.2253	2.6243	2.2694
H8	2.1455	1.0982	2.7142	2.1695	4.1632	3.3232	2.5077		1.7632	2.9929	2.4716	2.5190	2.5244	3.0793	4.8105	4.7479	4.4234	4.0607
H9	2.1407	1.0984	2.7828	2.1667	4.2015	2.5941	3.0506	1.7632		2.5327	3.1252	2.5034	3.0853	2.5266	4.8865	4.4179	4.7704	3.5165
H10	2.1516	2.7492	1.0981	4.2039	2.1647	2.7135	3.0585	2.9929	2.5327		1.7650	4.8610	4.7582	4.4615	2.5200	2.5130	3.0873	3.0886
H11	2.1530	2.7613	1.0986	4.1671	2.1620	3.3822	2.4765	2.4716	3.1252	1.7650		4.8435	4.3588	4.7423	2.4919	3.0830	2.5408	3.6503
H12	3.5084	2.1801	4.7218	1.0958	6.0466	3.8998	3.7734	2.5190	2.5034	4.8610	4.8435		1.7706	1.7754	6.8932	6.3004	6.2548	4.7658
H13	2.8427	2.1820	4.2383	1.0974	5.2965	3.3626	2.5934	2.5244	3.0853	4.7582	4.3588	1.7706		1.7714	6.2457	5.5991	5.2164	3.9830
H14	2.8088	2.1722	4.2575	1.0936	5.2944	2.6014	3.0910	3.0793	2.5266	4.4615	4.7423	1.7754	1.7714		6.2751	5.2852	5.4803	3.3817
H15	3.5184	4.7245	2.1822	6.0449	1.0952	4.0133	3.7973	4.8105	4.8865	2.5200	2.4919	6.8932	6.2457	6.2751		1.7624	1.7688	3.7361
H16	2.8659	4.2728	2.1854	5.3446	1.0968	2.7442	3.2253	4.7479	4.4179	2.5130	3.0830	6.3004	5.5991	5.2852	1.7624		1.7766	2.2310
H17	2.8318	4.2569	2.1873	5.2771	1.0979	3.3649	2.6243	4.4234	4.7704	3.0873	2.5408	6.2548	5.2164	5.4803	1.7688	1.7766		2.9077
H18	1.9601	3.2166	2.6751	3.7355	2.6965	0.9686	2.2694	4.0607	3.5165	3.0886	3.6503	4.7658	3.9830	3.3817	3.7361	2.2310	2.9077

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	113.521	C1	C2	H8	108.362
C1	C2	H9	107.980	C1	C3	C5	113.778
C1	C3	H10	108.387	C1	C3	H11	108.463
C1	O6	H18	107.855	C2	C1	C3	112.323
C2	C1	O6	106.599	C2	C1	H7	108.522
C2	C4	H12	111.076	C2	C4	H13	111.138
C2	C4	H14	110.585	C3	C1	O6	111.439
C3	C1	H7	108.489	C3	C5	H15	111.201
C3	C5	H16	111.366	C3	C5	H17	111.446
C4	C2	H8	110.097	C4	C2	H9	109.862
C5	C3	H10	109.651	C5	C3	H11	109.406
O6	C1	H7	109.401	H8	C2	H9	106.773
H10	C3	H11	106.923	H12	C4	H13	107.663
H12	C4	H14	108.361	H13	C4	H14	107.889
H15	C5	H16	107.022	H15	C5	H17	107.510
H16	C5	H17	108.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.142
2	C	-0.253
3	C	-0.251
4	C	-0.446
5	C	-0.465
6	O	-0.630
7	H	0.102
8	H	0.128
9	H	0.141
10	H	0.141
11	H	0.129
12	H	0.138
13	H	0.134
14	H	0.168
15	H	0.152
16	H	0.139
17	H	0.141
18	H	0.392

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

	x	y	z	Total
	1.113	-0.433	0.933	1.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.180	2.098	0.246
y	2.098	-38.863	1.544
z	0.246	1.544	-39.922

Traceless
	x	y	z
x	0.212	2.098	0.246
y	2.098	0.688	1.544
z	0.246	1.544	-0.900

Polar
3z²-r²	-1.800
x²-y²	-0.318
xy	2.098
xz	0.246
yz	1.544

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

	x	y	z
x	9.931	0.158	0.081
y	0.158	8.123	0.053
z	0.081	0.053	7.671

<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: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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