CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-272.650596
Energy at 298.15K	-272.664062
HF Energy	-272.650596
Nuclear repulsion energy	264.820311

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3624	13.31
2	A	3181	3023	13.87
3	A	3167	3009	22.04
4	A	3155	2998	31.44
5	A	3140	2984	79.46
6	A	3137	2981	10.50
7	A	3134	2978	7.41
8	A	3067	2915	24.85
9	A	3065	2913	40.43
10	A	3062	2910	17.82
11	A	3053	2901	12.49
12	A	2978	2830	51.72
13	A	1548	1471	6.99
14	A	1535	1459	3.92
15	A	1527	1451	13.84
16	A	1523	1447	4.84
17	A	1516	1441	3.28
18	A	1515	1440	2.93
19	A	1453	1381	10.77
20	A	1440	1369	6.41
21	A	1433	1362	12.80
22	A	1425	1355	5.61
23	A	1392	1323	8.29
24	A	1363	1295	0.60
25	A	1353	1286	21.36
26	A	1288	1224	27.78
27	A	1212	1151	5.89
28	A	1199	1139	18.28
29	A	1175	1117	7.73
30	A	1127	1071	79.70
31	A	1103	1048	8.46
32	A	1000	951	5.83
33	A	983	934	5.42
34	A	972	923	9.37
35	A	942	895	1.06
36	A	917	872	5.86
37	A	801	761	2.20
38	A	531	505	3.99
39	A	467	444	8.35
40	A	415	394	0.80
41	A	372	353	3.37
42	A	368	350	6.05
43	A	292	277	25.18
44	A	284	270	90.33
45	A	243	231	0.71
46	A	227	216	0.27
47	A	211	201	0.46
48	A	83	78	1.63

Unscaled Zero Point Vibrational Energy (zpe) 36593.4 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34774.7 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 PBE1PBE/6-31G*

A	B	C
0.14679	0.10021	0.06484

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.566	-1.145	0.064
H2	-2.538	-1.088	-0.438
H3	-1.088	-2.089	-0.205
H4	-1.751	-1.154	1.146
C5	1.648	1.051	-0.056
H6	1.313	2.013	0.344
H7	2.649	0.862	0.353
H8	1.740	1.135	-1.145
O9	1.230	-1.326	-0.135
H10	2.100	-1.433	0.271
C11	0.701	-0.084	0.309
H12	0.571	-0.102	1.407
C13	-0.688	0.044	-0.322
H14	-0.537	0.023	-1.411
C15	-1.368	1.359	0.054
H16	-1.448	1.462	1.145
H17	-0.833	2.234	-0.329
H18	-2.385	1.391	-0.352

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0960	1.0925	1.0981	3.8946	4.2818	4.6770	4.1939	2.8087	3.6828	2.5145	2.7307	1.5273	2.1446	2.5111	2.8246	3.4790	2.6969
H2	1.0960		1.7775	1.7704	4.7174	5.0060	5.5981	4.8735	3.7880	4.7048	3.4727	3.7478	2.1727	2.4877	2.7570	3.1940	3.7357	2.4858
H3	1.0925	1.7775		1.7728	4.1682	4.7847	4.7945	4.3906	2.4415	3.2895	2.7359	3.0498	2.1738	2.4943	3.4692	3.8167	4.3322	3.7171
H4	1.0981	1.7704	1.7728		4.2266	4.4785	4.9043	4.7621	3.2492	3.9589	2.8031	2.5624	2.1726	3.0661	2.7661	2.6336	3.8070	3.0202
C5	3.8946	4.7174	4.1682	4.2266		1.0944	1.0976	1.0959	2.4150	2.5459	1.5233	2.1523	2.5580	2.7695	3.0339	3.3461	2.7624	4.0584
H6	4.2818	5.0060	4.7847	4.4785	1.0944		1.7639	1.7808	3.3739	3.5353	2.1849	2.4807	2.8847	3.2344	2.7743	2.9262	2.2598	3.8134
H7	4.6770	5.5981	4.7945	4.9043	1.0976	1.7639		1.7733	2.6528	2.3608	2.1661	2.5215	3.5013	3.7374	4.0586	4.2154	3.8044	5.1105
H8	4.1939	4.8735	4.3906	4.7621	1.0959	1.7808	1.7733		2.7085	2.9542	2.1633	3.0677	2.7864	2.5482	3.3392	3.9387	2.9148	4.2087
O9	2.8087	3.7880	2.4415	3.2492	2.4150	3.3739	2.6528	2.7085		0.9658	1.4205	2.0756	2.3643	2.5638	3.7405	4.0719	4.1187	4.5272
H10	3.6828	4.7048	3.2895	3.9589	2.5459	3.5353	2.3608	2.9542	0.9658		1.9434	2.3232	3.2100	3.4504	4.4569	4.6615	4.7334	5.3362
C11	2.5145	3.4727	2.7359	2.8031	1.5233	2.1849	2.1661	2.1633	1.4205	1.9434		1.1061	1.5306	2.1221	2.5352	2.7762	2.8519	3.4836
H12	2.7307	3.7478	3.0498	2.5624	2.1523	2.4807	2.5215	3.0677	2.0756	2.3232	1.1061		2.1435	3.0311	2.7792	2.5676	3.2316	3.7498
C13	1.5273	2.1727	2.1738	2.1726	2.5580	2.8847	3.5013	2.7864	2.3643	3.2100	1.5306	2.1435		1.1003	1.5271	2.1769	2.1943	2.1668
H14	2.1446	2.4877	2.4943	3.0661	2.7695	3.2344	3.7374	2.5482	2.5638	3.4504	2.1221	3.0311	1.1003		2.1498	3.0713	2.4786	2.5313
C15	2.5111	2.7570	3.4692	2.7661	3.0339	2.7743	4.0586	3.3392	3.7405	4.4569	2.5352	2.7792	1.5271	2.1498		1.0980	1.0948	1.0955
H16	2.8246	3.1940	3.8167	2.6336	3.3461	2.9262	4.2154	3.9387	4.0719	4.6615	2.7762	2.5676	2.1769	3.0713	1.0980		1.7733	1.7670
H17	3.4790	3.7357	4.3322	3.8070	2.7624	2.2598	3.8044	2.9148	4.1187	4.7334	2.8519	3.2316	2.1943	2.4786	1.0948	1.7733		1.7657
H18	2.6969	2.4858	3.7171	3.0202	4.0584	3.8134	5.1105	4.2087	4.5272	5.3362	3.4836	3.7498	2.1668	2.5313	1.0955	1.7670	1.7657

picture of 2-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	110.631	C1	C13	H14	108.312
C1	C13	C15	110.600	H2	C1	H3	108.629
H2	C1	H4	107.594	H2	C1	C13	110.767
H3	C1	H4	108.048	H3	C1	C13	111.060
H4	C1	C13	110.626	C5	C11	O9	110.191
C5	C11	H12	108.846	C5	C11	C13	113.778
H6	C5	H7	107.167	H6	C5	H8	108.791
H6	C5	C11	112.123	H7	C5	H8	107.887
H7	C5	C11	110.426	H8	C5	C11	110.302
O9	C11	H12	109.844	O9	C11	C13	106.419
H10	O9	C11	107.516	C11	C13	H14	106.381
C11	C13	C15	112.014	H12	C11	C13	107.684
C13	C15	H16	110.987	C13	C15	H17	112.590
C13	C15	H18	110.335	H14	C13	C15	108.730
H16	C15	H17	107.943	H16	C15	H18	107.326
H17	C15	H18	107.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.519
2	H	0.163
3	H	0.199
4	H	0.158
5	C	-0.543
6	H	0.175
7	H	0.158
8	H	0.182
9	O	-0.640
10	H	0.404
11	C	0.117
12	H	0.134
13	C	-0.139
14	H	0.166
15	C	-0.528
16	H	0.165
17	H	0.172
18	H	0.174

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

	x	y	z	Total
	0.874	0.888	0.816	1.489
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.758	-0.974	1.986
y	-0.974	-41.251	-1.262
z	1.986	-1.262	-39.350

Traceless
	x	y	z
x	4.543	-0.974	1.986
y	-0.974	-3.697	-1.262
z	1.986	-1.262	-0.846

Polar
3z²-r²	-1.692
x²-y²	5.494
xy	-0.974
xz	1.986
yz	-1.262

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

	x	y	z
x	9.351	0.011	0.123
y	0.011	8.550	0.014
z	0.123	0.014	7.559

<r²> (average value of r²) Å²

<r²>	194.186
(<r²>)^1/2	13.935

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

using model chemistry: PBE1PBE/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-Butanol, 3-methyl-)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)