CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-272.895094
Energy at 298.15K	-272.908411
HF Energy	-272.895094
Nuclear repulsion energy	253.567367

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3700	7.64
2	A	3056	3012	40.36
3	A	3044	3000	54.92
4	A	3041	2997	92.14
5	A	3035	2992	36.17
6	A	3017	2974	29.37
7	A	2989	2946	4.27
8	A	2974	2931	63.95
9	A	2970	2927	32.77
10	A	2969	2927	29.91
11	A	2958	2915	12.17
12	A	2888	2847	60.70
13	A	1485	1464	5.70
14	A	1476	1454	5.22
15	A	1473	1452	3.58
16	A	1472	1451	4.80
17	A	1469	1448	2.27
18	A	1457	1436	0.85
19	A	1395	1375	15.16
20	A	1387	1367	6.25
21	A	1379	1359	16.30
22	A	1364	1344	5.65
23	A	1344	1325	3.72
24	A	1309	1290	1.70
25	A	1291	1273	16.70
26	A	1265	1247	6.98
27	A	1225	1207	14.96
28	A	1161	1144	10.28
29	A	1115	1099	19.01
30	A	1079	1064	42.12
31	A	1059	1043	8.38
32	A	1012	998	6.17
33	A	990	975	4.77
34	A	937	924	15.53
35	A	893	880	29.55
36	A	866	853	0.49
37	A	819	808	0.29
38	A	739	728	2.73
39	A	484	477	7.81
40	A	444	437	1.42
41	A	405	400	9.60
42	A	320	315	0.96
43	A	292	288	103.69
44	A	260	257	1.31
45	A	241	238	0.43
46	A	183	180	1.55
47	A	111	109	0.03
48	A	72	71	0.38

Unscaled Zero Point Vibrational Energy (zpe) 35481.7 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 34974.3 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 B97D3/6-311G**

A	B	C
0.23131	0.05722	0.04931

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	1.298	0.206
H2	-0.860	2.103	-0.124
H3	-2.539	1.542	-0.151
H4	-1.548	1.283	1.304
O5	-1.994	-1.099	0.084
H6	-2.875	-0.831	-0.206
C7	-1.081	-0.065	-0.329
H8	-1.047	-0.021	-1.434
C9	0.297	-0.498	0.177
H10	0.270	-0.525	1.276
C11	2.823	-0.153	0.142
H12	3.640	0.491	-0.206
H13	2.886	-0.212	1.237
H14	2.998	-1.162	-0.254
C15	1.457	0.384	-0.302
H16	1.430	0.457	-1.400
H17	1.330	1.408	0.078
H18	0.458	-1.532	-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		1.0970	1.0991	1.0974	2.4452	2.5523	1.5311	2.1595	2.5611	2.7755	4.5879	5.2478	4.7779	5.1722	3.1635	3.4701	2.8634	3.4773
H2	1.0970		1.7698	1.7843	3.4031	3.5594	2.1881	2.5020	2.8624	3.1851	4.3276	4.7812	4.6091	5.0557	2.8906	3.0954	2.3067	3.8669
H3	1.0991	1.7698		1.7793	2.7072	2.3970	2.1768	2.5124	3.5085	3.7684	5.6313	6.2681	5.8676	6.1623	4.1629	4.2997	3.8777	4.2934
H4	1.0974	1.7843	1.7793		2.7134	2.9167	2.1677	3.0735	2.8009	2.5641	4.7453	5.4611	4.6793	5.3913	3.5234	4.1060	3.1304	3.7532
O5	2.4452	3.4031	2.7072	2.7134		0.9654	1.4403	2.0889	2.3699	2.6224	4.9096	5.8615	5.0918	5.0032	3.7756	4.0428	4.1631	2.5017
H6	2.5523	3.5594	2.3970	2.9167	0.9654		1.9544	2.3459	3.2116	3.4899	5.7487	6.6478	5.9704	5.8818	4.4996	4.6489	4.7716	3.4062
C7	1.5311	2.1881	2.1768	2.1677	1.4403	1.9544		1.1070	1.5299	2.1477	3.9334	4.7553	4.2669	4.2241	2.5771	2.7790	2.8537	2.1335
H8	2.1595	2.5020	2.5124	3.0735	2.0889	2.3459	1.1070		2.1517	3.0558	4.1817	4.8731	4.7585	4.3657	2.7783	2.5233	3.1588	2.4862
C9	2.5611	2.8624	3.5085	2.8009	2.3699	3.2116	1.5299	2.1517		1.1003	2.5503	3.5079	2.8124	2.8145	1.5337	2.1636	2.1700	1.0990
H10	2.7755	3.1851	3.7684	2.5641	2.6224	3.4899	2.1477	3.0558	1.1003		2.8184	3.8196	2.6345	3.1917	2.1735	3.0775	2.5090	1.7627
C11	4.5879	4.3276	5.6313	4.7453	4.9096	5.7487	3.9334	4.1817	2.5503	2.8184		1.0972	1.0982	1.0981	1.5337	2.1660	2.1610	2.7544
H12	5.2478	4.7812	6.2681	5.4611	5.8615	6.6478	4.7553	4.8731	3.5079	3.8196	1.0972		1.7741	1.7746	2.1882	2.5124	2.5018	3.7714
H13	4.7779	4.6091	5.8676	4.6793	5.0918	5.9704	4.2669	4.7585	2.8124	2.6345	1.0982	1.7741		1.7716	2.1827	3.0855	2.5275	3.0955
H14	5.1722	5.0557	6.1623	5.3913	5.0032	5.8818	4.2241	4.3657	2.8145	3.1917	1.0981	1.7746	1.7716		2.1831	2.5282	3.0814	2.5680
C15	3.1635	2.8906	4.1629	3.5234	3.7756	4.4996	2.5771	2.7783	1.5337	2.1735	1.5337	2.1882	2.1827	2.1831		1.1010	1.0992	2.1655
H16	3.4701	3.0954	4.2997	4.1060	4.0428	4.6489	2.7790	2.5233	2.1636	3.0775	2.1660	2.5124	3.0855	2.5282	1.1010		1.7600	2.5382
H17	2.8634	2.3067	3.8777	3.1304	4.1631	4.7716	2.8537	3.1588	2.1700	2.5090	2.1610	2.5018	2.5275	3.0814	1.0992	1.7600		3.0755
H18	3.4773	3.8669	4.2934	3.7532	2.5017	3.4062	2.1335	2.4862	1.0990	1.7627	2.7544	3.7714	3.0955	2.5680	2.1655	2.5382	3.0755

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	111.146	C1	C7	H8	108.379
C1	C7	C9	113.154	H2	C1	H3	107.460
H2	C1	H4	108.784	H2	C1	C7	111.898
H3	C1	H4	108.151	H3	C1	C7	110.440
H4	C1	C7	109.996	O5	C7	H8	110.128
O5	C7	C9	106.055	H6	O5	C7	107.961
C7	C9	H10	108.290	C7	C9	C15	114.543
C7	C9	H18	107.380	H8	C7	C9	107.915
C9	C15	C11	112.465	C9	C15	H16	109.326
C9	C15	H17	109.901	H10	C9	C15	110.037
H10	C9	H18	106.620	C11	C15	H16	109.463
C11	C15	H17	109.175	H12	C11	H13	107.801
H12	C11	H14	107.857	H12	C11	C15	111.410
H13	C11	H14	107.581	H13	C11	C15	110.993
H14	C11	C15	111.033	C15	C9	H18	109.644
H16	C15	H17	106.323

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.287
2	H	0.104
3	H	0.093
4	H	0.112
5	O	-0.390
6	H	0.229
7	C	0.025
8	H	0.092
9	C	-0.200
10	H	0.106
11	C	-0.294
12	H	0.106
13	H	0.105
14	H	0.106
15	C	-0.236
16	H	0.104
17	H	0.110
18	H	0.115

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

	x	y	z	Total
	-0.354	1.266	-0.731	1.505
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.397	-1.674	1.740
y	-1.674	-42.606	0.734
z	1.740	0.734	-40.037

Traceless
	x	y	z
x	4.924	-1.674	1.740
y	-1.674	-4.389	0.734
z	1.740	0.734	-0.535

Polar
3z²-r²	-1.071
x²-y²	6.209
xy	-1.674
xz	1.740
yz	0.734

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

	x	y	z
x	11.337	-0.201	0.068
y	-0.201	9.191	-0.089
z	0.068	-0.089	8.543

<r²> (average value of r²) Å²

<r²>	241.120
(<r²>)^1/2	15.528

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

using model chemistry: B97D3/6-311G**

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: B97D3/6-311G**

States and conformations

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