CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-272.758262
Energy at 298.15K	-272.771526
Nuclear repulsion energy	259.919899

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3464	3438	4.26
2	A	3080	3057	17.21
3	A	3056	3033	33.89
4	A	3044	3020	44.96
5	A	3031	3008	104.62
6	A	3028	3005	16.35
7	A	3020	2997	11.75
8	A	2965	2943	22.38
9	A	2962	2940	61.11
10	A	2958	2935	24.39
11	A	2945	2922	15.55
12	A	2886	2864	47.67
13	A	1525	1513	7.72
14	A	1516	1504	3.49
15	A	1506	1495	9.99
16	A	1502	1491	5.41
17	A	1499	1487	0.98
18	A	1496	1485	4.24
19	A	1429	1418	3.92
20	A	1415	1405	11.06
21	A	1405	1395	4.93
22	A	1385	1374	3.17
23	A	1345	1335	2.20
24	A	1335	1325	11.55
25	A	1325	1315	1.55
26	A	1249	1240	22.95
27	A	1184	1175	4.65
28	A	1160	1151	12.56
29	A	1116	1108	2.91
30	A	1072	1063	44.83
31	A	1025	1017	22.62
32	A	992	984	6.77
33	A	958	951	1.19
34	A	936	929	0.28
35	A	905	898	20.85
36	A	843	836	29.04
37	A	767	761	1.55
38	A	510	506	3.50
39	A	442	439	9.05
40	A	402	399	1.21
41	A	363	360	4.82
42	A	353	351	3.15
43	A	278	276	111.65
44	A	275	272	20.77
45	A	236	234	0.67
46	A	222	220	0.05
47	A	211	209	0.47
48	A	78	77	2.09

Unscaled Zero Point Vibrational Energy (zpe) 35347.7 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 35079.1 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 BLYP/6-31G

A	B	C
0.14108	0.09649	0.06232

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.573	-1.185	0.063
H2	-2.549	-1.146	-0.451
H3	-1.065	-2.122	-0.208
H4	-1.767	-1.200	1.152
C5	1.671	1.090	-0.063
H6	1.320	2.068	0.308
H7	2.672	0.916	0.372
H8	1.778	1.145	-1.159
O9	1.271	-1.352	-0.135
H10	2.169	-1.464	0.269
C11	0.707	-0.052	0.324
H12	0.587	-0.077	1.430
C13	-0.702	0.042	-0.323
H14	-0.545	0.024	-1.420
C15	-1.422	1.367	0.054
H16	-1.529	1.461	1.151
H17	-0.886	2.257	-0.314
H18	-2.436	1.384	-0.381

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1041	1.0994	1.1064	3.9648	4.3602	4.7472	4.2607	2.8556	3.7579	2.5602	2.7864	1.5538	2.1726	2.5566	2.8616	3.5306	2.7469
H2	1.1041		1.7932	1.7853	4.7918	5.0863	5.6740	4.9470	3.8386	4.7834	3.5220	3.8103	2.1999	2.5149	2.7997	3.2252	3.7899	2.5335
H3	1.0994	1.7932		1.7868	4.2220	4.8482	4.8511	4.4337	2.4605	3.3344	2.7769	3.0975	2.1969	2.5190	3.5165	3.8599	4.3838	3.7687
H4	1.1064	1.7853	1.7868		4.3056	4.5734	4.9790	4.8379	3.3023	4.0416	2.8504	2.6228	2.2028	3.0997	2.8130	2.6715	3.8572	3.0785
C5	3.9648	4.7918	4.2220	4.3056		1.1025	1.1056	1.1031	2.4757	2.6233	1.5434	2.1826	2.6072	2.8088	3.1072	3.4423	2.8215	4.1296
H6	4.3602	5.0863	4.8482	4.5734	1.1025		1.7777	1.7928	3.4482	3.6322	2.2060	2.5286	2.9307	3.2616	2.8410	3.0322	2.2994	3.8788
H7	4.7472	5.6740	4.8511	4.9790	1.1056	1.7777		1.7879	2.7137	2.4346	2.1908	2.5401	3.5542	3.7892	4.1312	4.3076	3.8639	5.1847
H8	4.2607	4.9470	4.4337	4.8379	1.1031	1.7928	1.7879		2.7455	2.9996	2.1858	3.1004	2.8400	2.5923	3.4294	4.0464	3.0079	4.2921
O9	2.8556	3.8386	2.4605	3.3023	2.4757	3.4482	2.7137	2.7455		0.9913	1.4894	2.1308	2.4223	2.6157	3.8307	4.1716	4.2077	4.6137
H10	3.7579	4.7834	3.3344	4.0416	2.6233	3.6322	2.4346	2.9996	0.9913		2.0329	2.4021	3.2951	3.5262	4.5770	4.7962	4.8492	5.4532
C11	2.5602	3.5220	2.7769	2.8504	1.5434	2.2060	2.1908	2.1858	1.4894	2.0329		1.1122	1.5535	2.1487	2.5725	2.8236	2.8767	3.5270
H12	2.7864	3.8103	3.0975	2.6228	2.1826	2.5286	2.5401	3.1004	2.1308	2.4021	1.1122		2.1789	3.0682	2.8306	2.6308	3.2648	3.8147
C13	1.5538	2.1999	2.1969	2.2028	2.6072	2.9307	3.5542	2.8400	2.4223	3.2951	1.5535	2.1789		1.1083	1.5544	2.2070	2.2229	2.1939
H14	2.1726	2.5149	2.5190	3.0997	2.8088	3.2616	3.7892	2.5923	2.6157	3.5262	2.1487	3.0682	1.1083		2.1780	3.1051	2.5145	2.5507
C15	2.5566	2.7997	3.5165	2.8130	3.1072	2.8410	4.1312	3.4294	3.8307	4.5770	2.5725	2.8306	1.5544	2.1780		1.1060	1.1027	1.1035
H16	2.8616	3.2252	3.8599	2.6715	3.4423	3.0322	4.3076	4.0464	4.1716	4.7962	2.8236	2.6308	2.2070	3.1051	1.1060		1.7874	1.7814
H17	3.5306	3.7899	4.3838	3.8572	2.8215	2.2994	3.8639	3.0079	4.2077	4.8492	2.8767	3.2648	2.2229	2.5145	1.1027	1.7874		1.7801
H18	2.7469	2.5335	3.7687	3.0785	4.1296	3.8788	5.1847	4.2921	4.6137	5.4532	3.5270	3.8147	2.1939	2.5507	1.1035	1.7814	1.7801

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	110.961	C1	C13	H14	108.233
C1	C13	C15	110.682	H2	C1	H3	108.935
H2	C1	H4	107.729	H2	C1	C13	110.583
H3	C1	H4	108.205	H3	C1	C13	110.626
H4	C1	C13	110.675	C5	C11	O9	109.418
C5	C11	H12	109.473	C5	C11	C13	114.670
H6	C5	H7	107.237	H6	C5	H8	108.749
H6	C5	C11	111.884	H7	C5	H8	108.090
H7	C5	C11	110.501	H8	C5	C11	110.252
O9	C11	H12	109.112	O9	C11	C13	105.488
H10	O9	C11	108.389	C11	C13	H14	106.449
C11	C13	C15	111.732	H12	C11	C13	108.513
C13	C15	H16	110.988	C13	C15	H17	112.455
C13	C15	H18	110.111	H14	C13	C15	108.604
H16	C15	H17	108.048	H16	C15	H18	107.464
H17	C15	H18	107.582

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.364
2	H	0.106
3	H	0.150
4	H	0.104
5	C	-0.379
6	H	0.124
7	H	0.106
8	H	0.134
9	O	-0.569
10	H	0.331
11	C	0.117
12	H	0.092
13	C	-0.038
14	H	0.109
15	C	-0.376
16	H	0.114
17	H	0.118
18	H	0.120

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

	x	y	z	Total
	0.874	1.149	0.928	1.716
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.028	-0.683	2.066
y	-0.683	-41.985	-1.430
z	2.066	-1.430	-39.954

Traceless
	x	y	z
x	4.942	-0.683	2.066
y	-0.683	-3.994	-1.430
z	2.066	-1.430	-0.947

Polar
3z²-r²	-1.894
x²-y²	5.957
xy	-0.683
xz	2.066
yz	-1.430

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	201.073
(<r²>)^1/2	14.180

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

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

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