CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-273.099490
Energy at 298.15K	-273.112725
HF Energy	-273.099490
Nuclear repulsion energy	244.312732

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3845	3701	27.29
2	A'	3090	2974	40.67
3	A'	3027	2914	74.48
4	A'	3024	2911	25.10
5	A'	3014	2901	18.55
6	A'	2999	2886	17.10
7	A'	2971	2860	47.65
8	A'	1528	1471	3.41
9	A'	1514	1457	6.13
10	A'	1503	1447	0.74
11	A'	1493	1437	0.69
12	A'	1489	1434	0.09
13	A'	1451	1397	6.01
14	A'	1415	1362	2.45
15	A'	1402	1349	0.27
16	A'	1363	1312	7.42
17	A'	1298	1250	16.34
18	A'	1235	1189	32.00
19	A'	1124	1082	2.40
20	A'	1069	1029	0.37
21	A'	1056	1017	91.63
22	A'	1029	991	10.20
23	A'	1000	963	13.89
24	A'	898	864	3.50
25	A'	496	478	12.10
26	A'	362	349	0.06
27	A'	314	302	4.37
28	A'	135	130	1.42
29	A"	3084	2968	76.54
30	A"	3067	2953	53.68
31	A"	3043	2929	7.42
32	A"	3018	2905	2.67
33	A"	2996	2884	39.51
34	A"	1501	1445	7.04
35	A"	1336	1286	0.40
36	A"	1325	1276	0.85
37	A"	1300	1252	0.00
38	A"	1240	1193	0.21
39	A"	1190	1145	0.92
40	A"	994	956	0.82
41	A"	865	833	0.00
42	A"	777	748	0.18
43	A"	739	711	3.15
44	A"	244	235	25.60
45	A"	238	229	81.87
46	A"	147	142	2.11
47	A"	96	92	5.44
48	A"	74	71	1.48

Unscaled Zero Point Vibrational Energy (zpe) 36206.9 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 34852.8 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 B3LYP/Def2TZVPP

A	B	C
0.53062	0.03794	0.03661

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.299	-2.820	0.000
H2	2.180	-3.204	0.000
C3	1.405	-1.396	0.000
H4	1.958	-1.054	0.885
H5	1.958	-1.054	-0.885
C6	0.007	-0.802	0.000
H7	-0.528	-1.178	-0.876
H8	-0.528	-1.178	0.876
C9	0.000	0.727	0.000
H10	0.547	1.095	0.875
H11	0.547	1.095	-0.875
C12	-1.406	1.332	0.000
H13	-1.953	0.966	0.874
H14	-1.953	0.966	-0.874
C15	-1.407	2.861	0.000
H16	-0.896	3.255	0.881
H17	-0.896	3.255	-0.881
H18	-2.422	3.262	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9613	1.4281	2.0819	2.0819	2.3967	2.6084	2.6084	3.7779	4.0815	4.0815	4.9559	5.0675	5.0675	6.2929	6.5190	6.5190	7.1303
H2	0.9613		1.9673	2.3354	2.3354	3.2399	3.4942	3.4942	4.4957	4.6815	4.6815	5.7830	5.9367	5.9367	7.0469	7.2081	7.2081	7.9371
C3	1.4281	1.9673		1.0974	1.0974	1.5197	2.1338	2.1338	2.5463	2.7762	2.7762	3.9176	4.1981	4.1981	5.1023	5.2631	5.2631	6.0289
H4	2.0819	2.3354	1.0974		1.7691	2.1571	3.0487	2.4888	2.7910	2.5709	3.1153	4.2182	4.4022	4.7403	5.2380	5.1683	5.4614	6.2127
H5	2.0819	2.3354	1.0974	1.7691		2.1571	2.4888	3.0487	2.7910	3.1153	2.5709	4.2182	4.7403	4.4022	5.2380	5.4614	5.1683	6.2127
C6	2.3967	3.2399	1.5197	2.1571	2.1571		1.0932	1.0932	1.5291	2.1576	2.1576	2.5594	2.7805	2.7805	3.9262	4.2480	4.2480	4.7344
H7	2.6084	3.4942	2.1338	3.0487	2.4888	1.0932		1.7526	2.1625	3.0640	2.5142	2.8001	3.1132	2.5748	4.2253	4.7823	4.4478	4.9060
H8	2.6084	3.4942	2.1338	2.4888	3.0487	1.0932	1.7526		2.1625	2.5142	3.0640	2.8001	2.5748	3.1132	4.2253	4.4478	4.7823	4.9060
C9	3.7779	4.4957	2.5463	2.7910	2.7910	1.5291	2.1625	2.1625		1.0954	1.0954	1.5305	2.1530	2.1530	2.5560	2.8224	2.8224	3.5060
H10	4.0815	4.6815	2.7762	2.5709	3.1153	2.1576	3.0640	2.5142	1.0954		1.7499	2.1530	2.5035	3.0538	2.7757	2.5974	3.1352	3.7787
H11	4.0815	4.6815	2.7762	3.1153	2.5709	2.1576	2.5142	3.0640	1.0954	1.7499		2.1530	3.0538	2.5035	2.7757	3.1352	2.5974	3.7787
C12	4.9559	5.7830	3.9176	4.2182	4.2182	2.5594	2.8001	2.8001	1.5305	2.1530	2.1530		1.0941	1.0941	1.5284	2.1750	2.1750	2.1809
H13	5.0675	5.9367	4.1981	4.4022	4.7403	2.7805	3.1132	2.5748	2.1530	2.5035	3.0538	1.0941		1.7475	2.1563	2.5206	3.0712	2.5006
H14	5.0675	5.9367	4.1981	4.7403	4.4022	2.7805	2.5748	3.1132	2.1530	3.0538	2.5035	1.0941	1.7475		2.1563	3.0712	2.5206	2.5006
C15	6.2929	7.0469	5.1023	5.2380	5.2380	3.9262	4.2253	4.2253	2.5560	2.7757	2.7757	1.5284	2.1563	2.1563		1.0921	1.0921	1.0911
H16	6.5190	7.2081	5.2631	5.1683	5.4614	4.2480	4.7823	4.4478	2.8224	2.5974	3.1352	2.1750	2.5206	3.0712	1.0921		1.7616	1.7622
H17	6.5190	7.2081	5.2631	5.4614	5.1683	4.2480	4.4478	4.7823	2.8224	3.1352	2.5974	2.1750	3.0712	2.5206	1.0921	1.7616		1.7622
H18	7.1303	7.9371	6.0289	6.2127	6.2127	4.7344	4.9060	4.9060	3.5060	3.7787	3.7787	2.1809	2.5006	2.5006	1.0911	1.7622	1.7622

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	110.360	O1	C3	H5	110.360
O1	C3	C6	108.754	H2	O1	C3	109.287
C3	C6	H7	108.398	C3	C6	H8	108.398
C3	C6	C9	113.267	H4	C3	H5	107.417
H4	C3	C6	109.973	H5	C3	C6	109.973
C6	C9	H10	109.477	C6	C9	H11	109.477
C6	C9	C12	113.543	H7	C6	H8	106.563
H7	C6	C9	109.988	H8	C6	C9	109.988
C9	C12	H13	109.100	C9	C12	H14	109.100
C9	C12	C15	113.359	H10	C9	H11	106.014
H10	C9	C12	109.026	H11	C9	C12	109.026
C12	C15	H16	111.104	C12	C15	H17	111.104
C12	C15	H18	111.640	H13	C12	H14	105.998
H13	C12	C15	109.510	H14	C12	C15	109.510
H16	C15	H17	107.513	H16	C15	H18	107.643
H17	C15	H18	107.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.337
2	H	0.174
3	C	-0.020
4	H	0.067
5	H	0.067
6	C	-0.054
7	H	0.057
8	H	0.057
9	C	-0.106
10	H	0.049
11	H	0.049
12	C	-0.080
13	H	0.054
14	H	0.054
15	C	-0.258
16	H	0.073
17	H	0.073
18	H	0.083

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

	x	y	z	Total
	1.197	0.790	0.000	1.434
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.566	-3.820	0.000
y	-3.820	-44.172	0.000
z	0.000	0.000	-40.093

Traceless
	x	y	z
x	6.566	-3.820	0.000
y	-3.820	-6.342	0.000
z	0.000	0.000	-0.224

Polar
3z²-r²	-0.448
x²-y²	8.606
xy	-3.820
xz	0.000
yz	0.000

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

	x	y	z
x	10.138	-1.288	0.000
y	-1.288	11.493	0.000
z	0.000	0.000	8.709

<r²> (average value of r²) Å²

<r²>	302.740
(<r²>)^1/2	17.399

All results from a given calculation for C₅H₁₂O (1-Pentanol)

using model chemistry: B3LYP/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 (1-Pentanol)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)