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	-272.842018
Energy at 298.15K	-272.855253
Nuclear repulsion energy	261.362200

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	3655	3627	2.36
2	A	3070	3047	18.17
3	A	3050	3027	29.97
4	A	3041	3018	39.83
5	A	3027	3003	86.99
6	A	3023	3000	19.63
7	A	3019	2996	8.46
8	A	2966	2943	32.30
9	A	2962	2939	40.74
10	A	2960	2937	18.66
11	A	2939	2917	17.93
12	A	2862	2840	53.99
13	A	1497	1485	5.20
14	A	1486	1475	1.74
15	A	1477	1466	8.07
16	A	1473	1462	2.14
17	A	1468	1457	1.50
18	A	1468	1456	2.72
19	A	1401	1390	4.86
20	A	1383	1372	8.10
21	A	1380	1369	4.05
22	A	1373	1362	0.13
23	A	1340	1329	6.79
24	A	1313	1303	6.38
25	A	1306	1296	13.00
26	A	1239	1229	29.45
27	A	1163	1154	3.56
28	A	1145	1136	11.07
29	A	1112	1103	5.31
30	A	1061	1053	53.57
31	A	1024	1016	25.11
32	A	969	961	4.36
33	A	941	934	2.19
34	A	915	908	2.95
35	A	910	903	18.25
36	A	861	854	9.70
37	A	760	754	2.12
38	A	509	505	3.40
39	A	444	441	7.74
40	A	403	399	0.76
41	A	361	358	4.76
42	A	355	352	2.27
43	A	279	277	15.69
44	A	273	271	84.59
45	A	238	236	0.29
46	A	223	221	0.04
47	A	209	207	0.37
48	A	78	78	1.41

Unscaled Zero Point Vibrational Energy (zpe) 35203.8 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 34932.8 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
0.14302	0.09724	0.06295

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	-1.585	-1.164	0.064
H2	-2.562	-1.109	-0.444
H3	-1.100	-2.111	-0.209
H4	-1.775	-1.180	1.151
C5	1.676	1.067	-0.060
H6	1.339	2.039	0.331
H7	2.678	0.877	0.362
H8	1.779	1.143	-1.154
O9	1.250	-1.345	-0.137
H10	2.124	-1.449	0.286
C11	0.711	-0.076	0.314
H12	0.588	-0.093	1.420
C13	-0.699	0.045	-0.321
H14	-0.549	0.027	-1.418
C15	-1.397	1.374	0.055
H16	-1.495	1.477	1.150
H17	-0.856	2.257	-0.319
H18	-2.413	1.406	-0.370

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1022	1.0982	1.1044	3.9527	4.3449	4.7357	4.2566	2.8477	3.7265	2.5529	2.7761	1.5478	2.1648	2.5453	2.8566	3.5187	2.7347
H2	1.1022		1.7873	1.7798	4.7792	5.0721	5.6614	4.9414	3.8313	4.7545	3.5149	3.7982	2.1952	2.5082	2.7884	3.2192	3.7762	2.5210
H3	1.0982	1.7873		1.7816	4.2222	4.8438	4.8507	4.4462	2.4727	3.3287	2.7739	3.0943	2.1961	2.5170	3.5078	3.8566	4.3762	3.7574
H4	1.1044	1.7798	1.7816		4.2925	4.5531	4.9686	4.8314	3.2926	4.0033	2.8463	2.6147	2.1974	3.0921	2.8051	2.6710	3.8495	3.0671
C5	3.9527	4.7792	4.2222	4.2925		1.1009	1.1039	1.1019	2.4508	2.5785	1.5419	2.1728	2.5983	2.8066	3.0900	3.4189	2.8092	4.1143
H6	4.3449	5.0721	4.8438	4.5531	1.1009		1.7736	1.7900	3.4180	3.5754	2.2067	2.5095	2.9245	3.2669	2.8284	3.0031	2.2988	3.8684
H7	4.7357	5.6614	4.8507	4.9686	1.1039	1.7736		1.7830	2.6886	2.3920	2.1863	2.5359	3.5444	3.7825	4.1164	4.2894	3.8542	5.1703
H8	4.2566	4.9414	4.4462	4.8314	1.1019	1.7900	1.7830		2.7396	2.9850	2.1870	3.0944	2.8349	2.5950	3.4058	4.0177	2.9799	4.2724
O9	2.8477	3.8313	2.4727	3.2926	2.4508	3.4180	2.6886	2.7396		0.9768	1.4507	2.1054	2.4012	2.6001	3.7998	4.1423	4.1766	4.5870
H10	3.7265	4.7545	3.3287	4.0033	2.5785	3.5754	2.3920	2.9850	0.9768		1.9697	2.3417	3.2512	3.4969	4.5186	4.7333	4.7934	5.4002
C11	2.5529	3.5149	2.7739	2.8463	1.5419	2.2067	2.1863	2.1870	1.4507	1.9697		1.1130	1.5516	2.1449	2.5720	2.8249	2.8811	3.5249
H12	2.7761	3.7982	3.0943	2.6147	2.1728	2.5095	2.5359	3.0944	2.1054	2.3417	1.1130		2.1698	3.0599	2.8206	2.6225	3.2607	3.8020
C13	1.5478	2.1952	2.1961	2.1974	2.5983	2.9245	3.5444	2.8349	2.4012	3.2512	1.5516	2.1698		1.1069	1.5476	2.2018	2.2173	2.1890
H14	2.1648	2.5082	2.5170	3.0921	2.8066	3.2669	3.7825	2.5950	2.6001	3.4969	2.1449	3.0599	1.1069		2.1688	3.0970	2.5052	2.5443
C15	2.5453	2.7884	3.5078	2.8051	3.0900	2.8284	4.1164	3.4058	3.7998	4.5186	2.5720	2.8206	1.5476	2.1688		1.1041	1.1007	1.1018
H16	2.8566	3.2192	3.8566	2.6710	3.4189	3.0031	4.2894	4.0177	4.1423	4.7333	2.8249	2.6225	2.2018	3.0970	1.1041		1.7820	1.7765
H17	3.5187	3.7762	4.3762	3.8495	2.8092	2.2988	3.8542	2.9799	4.1766	4.7934	2.8811	3.2607	2.2173	2.5052	1.1007	1.7820		1.7752
H18	2.7347	2.5210	3.7574	3.0671	4.1143	3.8684	5.1703	4.2724	4.5870	5.4002	3.5249	3.8020	2.1890	2.5443	1.1018	1.7765	1.7752

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	110.917	C1	C13	H14	108.113
C1	C13	C15	110.630	H2	C1	H3	108.635
H2	C1	H4	107.526	H2	C1	C13	110.743
H3	C1	H4	107.966	H3	C1	C13	111.056
H4	C1	C13	110.791	C5	C11	O9	109.922
C5	C11	H12	108.773	C5	C11	C13	114.264
H6	C5	H7	107.111	H6	C5	H8	108.696
H6	C5	C11	112.148	H7	C5	H8	107.862
H7	C5	C11	110.349	H8	C5	C11	110.519
O9	C11	H12	109.714	O9	C11	C13	106.173
H10	O9	C11	106.839	C11	C13	H14	106.365
C11	C13	C15	112.179	H12	C11	C13	107.907
C13	C15	H16	111.168	C13	C15	H17	112.611
C13	C15	H18	110.293	H14	C13	C15	108.433
H16	C15	H17	107.847	H16	C15	H18	107.285
H17	C15	H18	107.410

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.281
2	H	0.078
3	H	0.113
4	H	0.079
5	C	-0.297
6	H	0.092
7	H	0.074
8	H	0.101
9	O	-0.515
10	H	0.284
11	C	0.189
12	H	0.049
13	C	-0.017
14	H	0.073
15	C	-0.287
16	H	0.087
17	H	0.089
18	H	0.089

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

	x	y	z	Total
	0.801	0.850	0.775	1.402
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.353	-0.875	1.881
y	-0.875	-41.441	-1.226
z	1.881	-1.226	-39.739

Traceless
	x	y	z
x	4.237	-0.875	1.881
y	-0.875	-3.395	-1.226
z	1.881	-1.226	-0.842

Polar
3z²-r²	-1.684
x²-y²	5.088
xy	-0.875
xz	1.881
yz	-1.226

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>	199.289
(<r²>)^1/2	14.117

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-)