CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-272.719757
Energy at 298.15K	-272.732866
HF Energy	-272.719757
Nuclear repulsion energy	257.279096

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3691	22.24
2	A	3059	3022	15.87
3	A	3040	3003	39.41
4	A	3034	2997	36.41
5	A	3026	2990	31.15
6	A	2982	2946	17.46
7	A	2969	2933	39.24
8	A	2962	2926	48.57
9	A	2949	2914	42.19
10	A	2941	2905	16.61
11	A	2931	2896	17.24
12	A	2887	2852	48.79
13	A	1463	1445	2.48
14	A	1457	1439	6.99
15	A	1453	1436	7.91
16	A	1449	1432	5.80
17	A	1442	1425	7.88
18	A	1432	1414	1.32
19	A	1397	1380	3.20
20	A	1362	1345	4.47
21	A	1351	1335	6.57
22	A	1337	1321	0.68
23	A	1312	1296	2.91
24	A	1281	1266	1.31
25	A	1257	1241	11.77
26	A	1224	1209	3.17
27	A	1208	1193	18.03
28	A	1148	1134	1.51
29	A	1131	1117	2.38
30	A	1093	1080	3.05
31	A	1030	1018	57.23
32	A	1021	1009	18.35
33	A	990	978	33.41
34	A	946	935	5.39
35	A	897	886	1.15
36	A	892	881	1.65
37	A	805	796	4.15
38	A	742	733	5.28
39	A	479	473	6.23
40	A	432	427	1.53
41	A	374	370	1.25
42	A	265	262	3.96
43	A	255	252	10.82
44	A	230	227	66.63
45	A	220	218	2.48
46	A	211	208	16.33
47	A	111	110	4.15
48	A	77	76	4.14

Unscaled Zero Point Vibrational Energy (zpe) 35144.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 34718.9 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 PBEPBE/Def2TZVPP

A	B	C
0.16289	0.07512	0.05615

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.757	1.706	-0.014
H2	-1.795	1.671	-0.366
H3	-0.771	1.940	1.062
H4	-0.243	2.531	-0.528
O5	-2.115	-0.867	-0.239
H6	-2.597	-1.601	0.172
C7	-0.814	-0.789	0.361
H8	-0.893	-0.623	1.454
H9	-0.272	-1.738	0.205
C10	-0.040	0.374	-0.265
H11	-0.016	0.190	-1.354
C12	2.302	-0.748	-0.172
H13	3.341	-0.587	0.148
H14	1.971	-1.697	0.270
H15	2.306	-0.874	-1.265
C16	1.412	0.429	0.241
H17	1.863	1.361	-0.136
H18	1.404	0.526	1.341

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0963	1.1015	1.0993	2.9180	3.7887	2.5238	2.7567	3.4852	1.5339	2.1547	3.9259	4.6996	4.3714	4.1962	2.5305	2.6462	2.8111
H2	1.0963		1.7783	1.7814	2.5612	3.4113	2.7462	3.0644	3.7772	2.1843	2.5162	4.7623	5.6343	5.0924	4.9096	3.4925	3.6787	3.8028
H3	1.1015	1.7783		1.7766	3.3728	4.0818	2.8176	2.5954	3.8092	2.1789	3.0771	4.2654	4.9125	4.6230	4.7750	2.7789	2.9512	2.6094
H4	1.0993	1.7814	1.7766		3.8901	4.8063	3.4839	3.7813	4.3315	2.1827	2.4926	4.1668	4.7989	4.8394	4.3172	2.7837	2.4414	3.1980
O5	2.9180	2.5612	3.3728	3.8901		0.9693	1.4343	2.1017	2.0862	2.4171	2.6011	4.4193	5.4770	4.2002	4.5386	3.7884	4.5609	4.1010
H6	3.7887	3.4113	4.0818	4.8063	0.9693		1.9680	2.3457	2.3296	3.2596	3.4924	4.9848	6.0243	4.5699	5.1609	4.4946	5.3631	4.6795
C7	2.5238	2.7462	2.8176	3.4839	1.4343	1.9680		1.1086	1.1043	1.5303	2.1298	3.1620	4.1659	2.9309	3.5195	2.5409	3.4698	2.7586
H8	2.7567	3.0644	2.5954	3.7813	2.1017	2.3457	1.1086		1.7862	2.1624	3.0522	3.5877	4.4318	3.2800	4.2062	2.8099	3.7503	2.5713
H9	3.4852	3.7772	3.8092	4.3315	2.0862	2.3296	1.1043	1.7862		2.1756	2.4926	2.7833	3.7924	2.2439	3.0906	2.7450	3.7789	3.0371
C10	1.5339	2.1843	2.1789	2.1827	2.4171	3.2596	1.5303	2.1624	2.1756		1.1046	2.5994	3.5399	2.9363	2.8396	1.5395	2.1487	2.1654
H11	2.1547	2.5162	3.0771	2.4926	2.6011	3.4924	2.1298	3.0522	2.4926	1.1046		2.7668	3.7595	3.1861	2.5564	2.1546	2.5275	3.0645
C12	3.9259	4.7623	4.2654	4.1668	4.4193	4.9848	3.1620	3.5877	2.7833	2.5994	2.7668		1.0989	1.0982	1.1000	1.5329	2.1552	2.1718
H13	4.6996	5.6343	4.9125	4.7989	5.4770	6.0243	4.1659	4.4318	3.7924	3.5399	3.7595	1.0989		1.7681	1.7743	2.1825	2.4619	2.5325
H14	4.3714	5.0924	4.6230	4.8394	4.2002	4.5699	2.9309	3.2800	2.2439	2.9363	3.1861	1.0982	1.7681		1.7740	2.1991	3.0874	2.5314
H15	4.1962	4.9096	4.7750	4.3172	4.5386	5.1609	3.5195	4.2062	3.0906	2.8396	2.5564	1.1000	1.7743	1.7740		2.1828	2.5430	3.0918
C16	2.5305	3.4925	2.7789	2.7837	3.7884	4.4946	2.5409	2.8099	2.7450	1.5395	2.1546	1.5329	2.1825	2.1991	2.1828		1.1017	1.1039
H17	2.6462	3.6787	2.9512	2.4414	4.5609	5.3631	3.4698	3.7503	3.7789	2.1487	2.5275	2.1552	2.4619	3.0874	2.5430	1.1017		1.7574
H18	2.8111	3.8028	2.6094	3.1980	4.1010	4.6795	2.7586	2.5713	3.0371	2.1654	3.0645	2.1718	2.5325	2.5314	3.0918	1.1039	1.7574

picture of 1-Butanol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.904	C1	C10	H11	108.408
C1	C10	C16	110.847	H2	C1	H3	108.023
H2	C1	H4	108.451	H2	C1	C10	111.207
H3	C1	H4	107.662	H3	C1	C10	110.470
H4	C1	C10	110.903	O5	C7	H8	110.836
O5	C7	H9	109.849	O5	C7	C10	109.200
H6	O5	C7	108.374	C7	C10	H11	106.750
C7	C10	C16	111.729	H8	C7	H9	107.643
H8	C7	C10	109.010	H9	C7	C10	110.288
C10	C16	C12	115.572	C10	C16	H17	107.733
C10	C16	H18	108.887	H11	C10	C16	108.018
C12	C16	H17	108.674	C12	C16	H18	109.842
H13	C12	H14	107.169	H13	C12	H15	107.583
H13	C12	C16	110.974	H14	C12	H15	107.610
H14	C12	C16	112.350	H15	C12	C16	110.933
H17	C16	H18	105.656

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.264
2	H	0.092
3	H	0.061
4	H	0.073
5	O	-0.308
6	H	0.180
7	C	-0.073
8	H	0.059
9	H	0.076
10	C	0.110
11	H	0.023
12	C	-0.259
13	H	0.080
14	H	0.070
15	H	0.076
16	C	-0.103
17	H	0.061
18	H	0.046

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

	x	y	z	Total
	0.432	-0.891	0.935	1.362
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.639	3.070	-2.423
y	3.070	-38.401	-1.579
z	-2.423	-1.579	-40.677

Traceless
	x	y	z
x	-1.100	3.070	-2.423
y	3.070	2.258	-1.579
z	-2.423	-1.579	-1.157

Polar
3z²-r²	-2.315
x²-y²	-2.239
xy	3.070
xz	-2.423
yz	-1.579

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

	x	y	z
x	11.489	-0.177	-0.030
y	-0.177	10.562	-0.063
z	-0.030	-0.063	9.221

<r²> (average value of r²) Å²

<r²>	217.472
(<r²>)^1/2	14.747

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)

using model chemistry: PBEPBE/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-Butanol, 2-methyl-)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)