CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-272.836655
Energy at 298.15K	-272.850215
HF Energy	-272.836655
Nuclear repulsion energy	255.223317

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3825	3623	15.29
2	A	3162	2995	25.31
3	A	3159	2992	32.71
4	A	3153	2986	39.74
5	A	3141	2975	30.12
6	A	3125	2959	32.64
7	A	3104	2940	0.67
8	A	3079	2915	35.06
9	A	3073	2910	35.10
10	A	3068	2906	18.31
11	A	3063	2901	1.31
12	A	3017	2857	51.79
13	A	1543	1461	3.83
14	A	1533	1452	5.87
15	A	1531	1450	1.18
16	A	1529	1448	7.63
17	A	1526	1445	1.60
18	A	1511	1430	0.33
19	A	1459	1382	19.20
20	A	1442	1366	1.38
21	A	1438	1362	28.82
22	A	1413	1338	7.29
23	A	1396	1322	5.09
24	A	1340	1269	2.84
25	A	1327	1256	29.04
26	A	1300	1231	6.36
27	A	1261	1194	15.34
28	A	1203	1139	23.36
29	A	1182	1120	33.40
30	A	1126	1067	43.90
31	A	1120	1060	0.79
32	A	1073	1016	1.53
33	A	1021	967	3.53
34	A	985	933	5.96
35	A	933	884	15.06
36	A	886	839	0.97
37	A	856	810	0.36
38	A	758	717	2.42
39	A	497	471	9.39
40	A	456	432	1.14
41	A	422	400	9.72
42	A	328	311	100.05
43	A	326	308	25.43
44	A	274	260	0.86
45	A	259	245	0.86
46	A	188	178	1.60
47	A	120	113	0.06
48	A	96	91	0.50

Unscaled Zero Point Vibrational Energy (zpe) 36812.2 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 34861.2 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 M06-2X/6-31G*

A	B	C
0.23428	0.05827	0.05009

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.501	1.292	0.199
H2	-0.842	2.088	-0.160
H3	-2.519	1.535	-0.126
H4	-1.484	1.286	1.294
O5	-1.983	-1.081	0.090
H6	-2.869	-0.829	-0.206
C7	-1.077	-0.072	-0.333
H8	-1.047	-0.033	-1.436
C9	0.293	-0.508	0.168
H10	0.255	-0.568	1.264
C11	2.801	-0.163	0.126
H12	3.616	0.498	-0.184
H13	2.867	-0.292	1.212
H14	2.966	-1.142	-0.334
C15	1.439	0.401	-0.271
H16	1.400	0.538	-1.360
H17	1.316	1.397	0.172
H18	0.470	-1.528	-0.195

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0940	1.0963	1.0951	2.4236	2.5564	1.5245	2.1524	2.5415	2.7699	4.5417	5.1921	4.7551	5.1150	3.1074	3.3780	2.8192	3.4626
H2	1.0940		1.7661	1.7805	3.3773	3.5525	2.1799	2.4833	2.8524	3.2066	4.2919	4.7332	4.6156	4.9968	2.8390	2.9776	2.2904	3.8467
H3	1.0963	1.7661		1.7750	2.6788	2.3913	2.1693	2.5178	3.4886	3.7478	5.5902	6.2223	5.8427	6.1073	4.1197	4.2275	3.8493	4.2801
H4	1.0951	1.7805	1.7750		2.7016	2.9397	2.1581	3.0627	2.7647	2.5410	4.6714	5.3678	4.6288	5.3244	3.4312	3.9895	3.0188	3.7351
O5	2.4236	3.3773	2.6788	2.7016		0.9673	1.4203	2.0743	2.3488	2.5787	4.8719	5.8240	5.0404	4.9681	3.7467	4.0211	4.1273	2.5096
H6	2.5564	3.5525	2.3913	2.9397	0.9673		1.9494	2.3377	3.2005	3.4622	5.7189	6.6194	5.9330	5.8451	4.4807	4.6285	4.7557	3.4110
C7	1.5245	2.1799	2.1693	2.1581	1.4203	1.9494		1.1036	1.5228	2.1376	3.9063	4.7299	4.2415	4.1825	2.5609	2.7498	2.8535	2.1284
H8	2.1524	2.4833	2.5178	3.0627	2.0743	2.3377	1.1036		2.1435	3.0445	4.1552	4.8573	4.7325	4.3072	2.7796	2.5138	3.1960	2.4647
C9	2.5415	2.8524	3.4886	2.7647	2.3488	3.2005	1.5228	2.1435		1.0983	2.5319	3.4894	2.7856	2.7927	1.5270	2.1573	2.1626	1.0970
H10	2.7699	3.2066	3.7478	2.5410	2.5787	3.4622	2.1376	3.0445	1.0983		2.8185	3.8120	2.6275	3.1998	2.1672	3.0691	2.4862	1.7604
C11	4.5417	4.2919	5.5902	4.6714	4.8719	5.7189	3.9063	4.1552	2.5319	2.8185		1.0937	1.0952	1.0950	1.5268	2.1596	2.1540	2.7211
H12	5.1921	4.7332	6.2223	5.3678	5.8240	6.6194	4.7299	4.8573	3.4894	3.8120	1.0937		1.7699	1.7704	2.1809	2.5092	2.4948	3.7422
H13	4.7551	4.6156	5.8427	4.6288	5.0404	5.9330	4.2415	4.7325	2.7856	2.6275	1.0952	1.7699		1.7671	2.1720	3.0750	2.5180	3.0422
H14	5.1150	4.9968	6.1073	5.3244	4.9681	5.8451	4.1825	4.3072	2.7927	3.1998	1.0950	1.7704	1.7671		2.1723	2.5160	3.0703	2.5302
C15	3.1074	2.8390	4.1197	3.4312	3.7467	4.4807	2.5609	2.7796	1.5270	2.1672	1.5268	2.1809	2.1720	2.1723		1.0984	1.0967	2.1605
H16	3.3780	2.9776	4.2275	3.9895	4.0211	4.6285	2.7498	2.5138	2.1573	3.0691	2.1596	2.5092	3.0750	2.5160	1.0984		1.7578	2.5479
H17	2.8192	2.2904	3.8493	3.0188	4.1273	4.7557	2.8535	3.1960	2.1626	2.4862	2.1540	2.4948	2.5180	3.0703	1.0967	1.7578		3.0674
H18	3.4626	3.8467	4.2801	3.7351	2.5096	3.4110	2.1284	2.4647	1.0970	1.7604	2.7211	3.7422	3.0422	2.5302	2.1605	2.5479	3.0674

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	110.728	C1	C7	H8	108.920
C1	C7	C9	113.031	H2	C1	H3	107.482
H2	C1	H4	108.858	H2	C1	C7	111.666
H3	C1	H4	108.194	H3	C1	C7	110.677
H4	C1	C7	109.862	O5	C7	H8	109.904
O5	C7	C9	105.839	H6	O5	C7	107.955
C7	C9	H10	108.191	C7	C9	C15	114.214
C7	C9	H18	107.553	H8	C7	C9	108.346
C9	C15	C11	112.009	C9	C15	H16	109.421
C9	C15	H17	109.942	H10	C9	C15	110.209
H10	C9	H18	106.614	C11	C15	H16	109.616
C11	C15	H17	109.287	H12	C11	H13	107.917
H12	C11	H14	107.973	H12	C11	C15	111.592
H13	C11	H14	107.580	H13	C11	C15	110.792
H14	C11	C15	110.830	C15	C9	H18	109.752
H16	C15	H17	106.408

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.498
2	H	0.162
3	H	0.147
4	H	0.168
5	O	-0.656
6	H	0.405
7	C	0.120
8	H	0.124
9	C	-0.283
10	H	0.154
11	C	-0.478
12	H	0.159
13	H	0.158
14	H	0.159
15	C	-0.304
16	H	0.148
17	H	0.152
18	H	0.162

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

	x	y	z	Total
	-0.405	1.315	-0.752	1.567
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.483	-1.770	1.876
y	-1.770	-42.253	0.795
z	1.876	0.795	-39.659

Traceless
	x	y	z
x	5.473	-1.770	1.876
y	-1.770	-4.682	0.795
z	1.876	0.795	-0.791

Polar
3z²-r²	-1.583
x²-y²	6.770
xy	-1.770
xz	1.876
yz	0.795

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

	x	y	z
x	9.861	-0.092	0.052
y	-0.092	8.030	-0.071
z	0.052	-0.071	7.640

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/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: M06-2X/6-31G*

States and conformations

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