CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-272.808478
Energy at 298.15K	-272.821809
HF Energy	-272.808478
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3588	2.05
2	A	3074	3014	37.96
3	A	3061	3001	52.93
4	A	3059	2999	77.15
5	A	3051	2991	37.97
6	A	3032	2972	35.24
7	A	3003	2945	4.66
8	A	2987	2928	54.78
9	A	2983	2924	25.93
10	A	2981	2923	41.19
11	A	2969	2911	12.50
12	A	2893	2836	68.25
13	A	1513	1484	3.48
14	A	1504	1475	2.64
15	A	1502	1473	7.81
16	A	1502	1473	0.81
17	A	1496	1467	1.66
18	A	1484	1455	0.43
19	A	1417	1390	18.76
20	A	1413	1385	3.83
21	A	1405	1378	10.91
22	A	1385	1358	10.23
23	A	1363	1336	6.10
24	A	1324	1298	1.37
25	A	1305	1280	15.34
26	A	1277	1252	6.81
27	A	1238	1214	17.75
28	A	1175	1152	11.86
29	A	1129	1107	24.76
30	A	1088	1066	43.46
31	A	1069	1048	4.26
32	A	1023	1003	4.54
33	A	999	979	4.55
34	A	949	930	16.04
35	A	902	884	25.29
36	A	872	855	0.78
37	A	826	810	0.20
38	A	744	729	2.76
39	A	486	476	8.02
40	A	446	437	0.95
41	A	406	398	9.14
42	A	323	316	0.50
43	A	309	303	111.83
44	A	265	260	1.21
45	A	247	242	0.56
46	A	185	182	1.55
47	A	113	110	0.01
48	A	72	70	0.43

Unscaled Zero Point Vibrational Energy (zpe) 35753.3 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35052.5 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 B97D3/6-31G*

A	B	C
0.23074	0.05718	0.04925

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	1.299	0.206
H2	-0.859	2.104	-0.132
H3	-2.542	1.545	-0.146
H4	-1.539	1.289	1.306
O5	-1.995	-1.100	0.083
H6	-2.882	-0.822	-0.206
C7	-1.083	-0.067	-0.329
H8	-1.047	-0.020	-1.438
C9	0.297	-0.500	0.178
H10	0.271	-0.528	1.280
C11	2.824	-0.154	0.140
H12	3.643	0.495	-0.206
H13	2.888	-0.220	1.237
H14	2.999	-1.163	-0.263
C15	1.456	0.386	-0.299
H16	1.428	0.464	-1.400
H17	1.330	1.410	0.086
H18	0.463	-1.537	-0.158

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0996	1.1021	1.1000	2.4474	2.5504	1.5332	2.1618	2.5626	2.7797	4.5884	5.2484	4.7818	5.1743	3.1614	3.4660	2.8621	3.4833
H2	1.0996		1.7734	1.7874	3.4064	3.5583	2.1915	2.5003	2.8664	3.1938	4.3292	4.7813	4.6171	5.0577	2.8888	3.0871	2.3069	3.8734
H3	1.1021	1.7734		1.7836	2.7111	2.3923	2.1823	2.5205	3.5142	3.7748	5.6364	6.2735	5.8750	6.1689	4.1663	4.3016	3.8814	4.3042
H4	1.1000	1.7874	1.7836		2.7225	2.9233	2.1731	3.0797	2.8012	2.5653	4.7416	5.4560	4.6778	5.3921	3.5170	4.1000	3.1203	3.7596
O5	2.4474	3.4064	2.7111	2.7225		0.9736	1.4387	2.0927	2.3709	2.6260	4.9117	5.8659	5.0939	5.0066	3.7769	4.0451	4.1660	2.5075
H6	2.5504	3.5583	2.3923	2.9233	0.9736		1.9555	2.3520	3.2182	3.4983	5.7560	6.6564	5.9781	5.8917	4.5046	4.6540	4.7759	3.4206
C7	1.5332	2.1915	2.1823	2.1731	1.4387	1.9555		1.1100	1.5324	2.1532	3.9361	4.7601	4.2712	4.2271	2.5793	2.7806	2.8591	2.1395
H8	2.1618	2.5003	2.5205	3.0797	2.0927	2.3520	1.1100		2.1556	3.0631	4.1825	4.8755	4.7620	4.3654	2.7795	2.5218	3.1645	2.4936
C9	2.5626	2.8664	3.5142	2.8012	2.3709	3.2182	1.5324	2.1556		1.1028	2.5515	3.5116	2.8132	2.8173	1.5353	2.1679	2.1737	1.1017
H10	2.7797	3.1938	3.7748	2.5653	2.6260	3.4983	2.1532	3.0631	1.1028		2.8209	3.8236	2.6349	3.1981	2.1759	3.0831	2.5106	1.7666
C11	4.5884	4.3292	5.6364	4.7416	4.9117	5.7560	3.9361	4.1825	2.5515	2.8209		1.1000	1.1009	1.1008	1.5347	2.1689	2.1637	2.7530
H12	5.2484	4.7813	6.2735	5.4560	5.8659	6.6564	4.7601	4.8755	3.5116	3.8236	1.1000		1.7788	1.7792	2.1908	2.5161	2.5041	3.7738
H13	4.7818	4.6171	5.8750	4.6778	5.0939	5.9781	4.2712	4.7620	2.8132	2.6349	1.1009	1.7788		1.7758	2.1857	3.0911	2.5318	3.0920
H14	5.1743	5.0577	6.1689	5.3921	5.0066	5.8917	4.2271	4.3654	2.8173	3.1981	1.1008	1.7792	1.7758		2.1861	2.5313	3.0869	2.5663
C15	3.1614	2.8888	4.1663	3.5170	3.7769	4.5046	2.5793	2.7795	1.5353	2.1759	1.5347	2.1908	2.1857	2.1861		1.1037	1.1020	2.1684
H16	3.4660	3.0871	4.3016	4.1000	4.0451	4.6540	2.7806	2.5218	2.1679	3.0831	2.1689	2.5161	3.0911	2.5313	1.1037		1.7642	2.5452
H17	2.8621	2.3069	3.8814	3.1203	4.1660	4.7759	2.8591	3.1645	2.1737	2.5106	2.1637	2.5041	2.5318	3.0869	1.1020	1.7642		3.0812
H18	3.4833	3.8734	4.3042	3.7596	2.5075	3.4206	2.1395	2.4936	1.1017	1.7666	2.7530	3.7738	3.0920	2.5663	2.1684	2.5452	3.0812

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	111.170	C1	C7	H8	108.327
C1	C7	C9	113.068	H2	C1	H3	107.411
H2	C1	H4	108.701	H2	C1	C7	111.875
H3	C1	H4	108.143	H3	C1	C7	110.537
H4	C1	C7	110.058	O5	C7	H8	110.252
O5	C7	C9	106.019	H6	O5	C7	107.661
C7	C9	H10	108.404	C7	C9	C15	114.420
C7	C9	H18	107.509	H8	C7	C9	107.948
C9	C15	C11	112.402	C9	C15	H16	109.384
C9	C15	H17	109.922	H10	C9	C15	109.986
H10	C9	H18	106.575	C11	C15	H16	109.459
C11	C15	H17	109.172	H12	C11	H13	107.824
H12	C11	H14	107.875	H12	C11	C15	111.361
H13	C11	H14	107.578	H13	C11	C15	111.003
H14	C11	C15	111.037	C15	C9	H18	109.630
H16	C15	H17	106.317

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.477
2	H	0.152
3	H	0.135
4	H	0.158
5	O	-0.613
6	H	0.380
7	C	0.132
8	H	0.110
9	C	-0.260
10	H	0.141
11	C	-0.453
12	H	0.146
13	H	0.148
14	H	0.149
15	C	-0.271
16	H	0.136
17	H	0.140
18	H	0.149

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

	x	y	z	Total
	-0.370	1.281	-0.681	1.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.518	-1.777	1.712
y	-1.777	-41.894	0.722
z	1.712	0.722	-39.373

Traceless
	x	y	z
x	5.116	-1.777	1.712
y	-1.777	-4.448	0.722
z	1.712	0.722	-0.667

Polar
3z²-r²	-1.334
x²-y²	6.376
xy	-1.777
xz	1.712
yz	0.722

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

	x	y	z
x	10.380	-0.089	0.051
y	-0.089	8.315	-0.083
z	0.051	-0.083	7.775

<r²> (average value of r²) Å²

<r²>	240.923
(<r²>)^1/2	15.522

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: B97D3/6-31G*

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 (2-Pentanol)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)