CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-272.605306
Energy at 298.15K	-272.618525
Nuclear repulsion energy	262.762355

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3575	3.74
2	A	3090	3039	14.57
3	A	3072	3021	24.52
4	A	3062	3012	32.06
5	A	3049	2999	75.14
6	A	3045	2994	17.58
7	A	3043	2993	7.33
8	A	2980	2931	29.68
9	A	2976	2927	40.39
10	A	2975	2926	14.00
11	A	2957	2908	16.76
12	A	2871	2823	56.30
13	A	1499	1475	6.66
14	A	1489	1464	2.79
15	A	1480	1455	13.70
16	A	1477	1453	3.59
17	A	1470	1446	3.37
18	A	1469	1445	2.51
19	A	1402	1379	8.96
20	A	1386	1363	8.41
21	A	1381	1359	10.50
22	A	1373	1350	2.42
23	A	1337	1315	6.59
24	A	1315	1294	5.88
25	A	1308	1287	14.74
26	A	1245	1224	25.95
27	A	1169	1150	3.95
28	A	1154	1135	10.70
29	A	1127	1109	4.36
30	A	1075	1057	79.06
31	A	1059	1041	8.31
32	A	968	952	5.89
33	A	949	934	3.78
34	A	929	914	13.41
35	A	912	897	1.51
36	A	879	865	7.81
37	A	772	759	2.12
38	A	512	504	3.56
39	A	448	441	8.02
40	A	399	393	0.83
41	A	359	353	6.38
42	A	352	347	2.18
43	A	281	276	82.45
44	A	276	271	22.28
45	A	229	225	0.46
46	A	222	219	0.09
47	A	207	203	0.30
48	A	78	77	1.55

Unscaled Zero Point Vibrational Energy (zpe) 35370.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34787.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.14460	0.09866	0.06384

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.575	-1.154	0.063
H2	-2.553	-1.102	-0.447
H3	-1.088	-2.104	-0.205
H4	-1.766	-1.164	1.153
C5	1.662	1.059	-0.059
H6	1.322	2.033	0.331
H7	2.667	0.872	0.364
H8	1.765	1.132	-1.156
O9	1.238	-1.339	-0.134
H10	2.124	-1.426	0.271
C11	0.706	-0.080	0.312
H12	0.575	-0.094	1.420
C13	-0.694	0.045	-0.322
H14	-0.541	0.026	-1.420
C15	-1.382	1.367	0.055
H16	-1.471	1.468	1.153
H17	-0.840	2.250	-0.324
H18	-2.403	1.401	-0.362

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1040	1.1005	1.1063	3.9234	4.3153	4.7109	4.2270	2.8261	3.7151	2.5333	2.7549	1.5374	2.1590	2.5285	2.8415	3.5037	2.7191
H2	1.1040		1.7913	1.7833	4.7525	5.0444	5.6393	4.9127	3.8113	4.7431	3.4982	3.7796	2.1878	2.5031	2.7778	3.2143	3.7656	2.5081
H3	1.1005	1.7913		1.7853	4.1939	4.8175	4.8252	4.4176	2.4497	3.3177	2.7535	3.0739	2.1882	2.5122	3.4929	3.8405	4.3622	3.7464
H4	1.1063	1.7833	1.7853		4.2621	4.5202	4.9420	4.8031	3.2730	3.9980	2.8271	2.5885	2.1880	3.0881	2.7852	2.6484	3.8328	3.0456
C5	3.9234	4.7525	4.1939	4.2621		1.1029	1.1058	1.1040	2.4363	2.5483	1.5328	2.1675	2.5785	2.7887	3.0620	3.3845	2.7842	4.0913
H6	4.3153	5.0444	4.8175	4.5202	1.1029		1.7763	1.7938	3.4047	3.5504	2.2006	2.5029	2.9054	3.2510	2.7986	2.9659	2.2700	3.8419
H7	4.7109	5.6393	4.8252	4.9420	1.1058	1.7763		1.7866	2.6796	2.3629	2.1809	2.5346	3.5286	3.7676	4.0907	4.2544	3.8303	5.1492
H8	4.2270	4.9127	4.4176	4.8031	1.1040	1.7938	1.7866		2.7259	2.9509	2.1785	3.0908	2.8145	2.5714	3.3797	3.9891	2.9540	4.2514
O9	2.8261	3.8113	2.4497	3.2730	2.4363	3.4047	2.6796	2.7259		0.9781	1.4382	2.0988	2.3845	2.5856	3.7714	4.1079	4.1516	4.5627
H10	3.7151	4.7431	3.3177	3.9980	2.5483	3.5504	2.3629	2.9509	0.9781		1.9559	2.3438	3.2340	3.4747	4.4875	4.6985	4.7592	5.3747
C11	2.5333	3.4982	2.7535	2.8271	1.5328	2.2006	2.1809	2.1785	1.4382	1.9559		1.1157	1.5417	2.1372	2.5527	2.8000	2.8671	3.5086
H12	2.7549	3.7796	3.0739	2.5885	2.1675	2.5029	2.5346	3.0908	2.0988	2.3438	1.1157		2.1600	3.0544	2.7976	2.5878	3.2460	3.7788
C13	1.5374	2.1878	2.1882	2.1880	2.5785	2.9054	3.5286	2.8145	2.3845	3.2340	1.5417	2.1600		1.1090	1.5368	2.1916	2.2091	2.1817
H14	2.1590	2.5031	2.5122	3.0881	2.7887	3.2510	3.7676	2.5714	2.5856	3.4747	2.1372	3.0544	1.1090		2.1638	3.0929	2.4975	2.5451
C15	2.5285	2.7778	3.4929	2.7852	3.0620	2.7986	4.0907	3.3797	3.7714	4.4875	2.5527	2.7976	1.5368	2.1638		1.1061	1.1029	1.1037
H16	2.8415	3.2143	3.8405	2.6484	3.3845	2.9659	4.2544	3.9891	4.1079	4.6985	2.8000	2.5878	2.1916	3.0929	1.1061		1.7861	1.7800
H17	3.5037	3.7656	4.3622	3.8328	2.7842	2.2700	3.8303	2.9540	4.1516	4.7592	2.8671	3.2460	2.2091	2.4975	1.1029	1.7861		1.7792
H18	2.7191	2.5081	3.7464	3.0456	4.0913	3.8419	5.1492	4.2514	4.5627	5.3747	3.5086	3.7788	2.1817	2.5451	1.1037	1.7800	1.7792

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	110.719	C1	C13	H14	108.253
C1	C13	C15	110.667	H2	C1	H3	108.691
H2	C1	H4	107.570	H2	C1	C13	110.777
H3	C1	H4	108.003	H3	C1	C13	111.022
H4	C1	C13	110.660	C5	C11	O9	110.133
C5	C11	H12	108.825	C5	C11	C13	114.004
H6	C5	H7	107.070	H6	C5	H8	108.740
H6	C5	C11	112.188	H7	C5	H8	107.891
H7	C5	C11	110.444	H8	C5	C11	110.356
O9	C11	H12	109.886	O9	C11	C13	106.245
H10	O9	C11	106.526	C11	C13	H14	106.321
C11	C13	C15	112.035	H12	C11	C13	107.668
C13	C15	H16	110.992	C13	C15	H17	112.589
C13	C15	H18	110.351	H14	C13	C15	108.660
H16	C15	H17	107.909	H16	C15	H18	107.312
H17	C15	H18	107.473

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.484
2	H	0.148
3	H	0.182
4	H	0.144
5	C	-0.507
6	H	0.161
7	H	0.144
8	H	0.167
9	O	-0.593
10	H	0.381
11	C	0.117
12	H	0.115
13	C	-0.096
14	H	0.144
15	C	-0.492
16	H	0.152
17	H	0.157
18	H	0.159

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

	x	y	z	Total
	0.858	0.857	0.752	1.427
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.906	-0.944	1.883
y	-0.944	-41.342	-1.177
z	1.883	-1.177	-39.541

Traceless
	x	y	z
x	4.535	-0.944	1.883
y	-0.944	-3.618	-1.177
z	1.883	-1.177	-0.917

Polar
3z²-r²	-1.834
x²-y²	5.436
xy	-0.944
xz	1.883
yz	-1.177

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

	x	y	z
x	9.797	0.021	0.138
y	0.021	8.929	0.018
z	0.138	0.018	7.765

<r²> (average value of r²) Å²

<r²>	196.908
(<r²>)^1/2	14.032

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

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