CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-273.103022
Energy at 298.15K	-273.116416
HF Energy	-273.103022
Nuclear repulsion energy	264.123447

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3833	3689	19.98
2	A	3124	3008	16.12
3	A	3111	2995	25.08
4	A	3101	2985	34.70
5	A	3086	2970	85.94
6	A	3083	2967	11.25
7	A	3078	2963	9.07
8	A	3028	2915	29.32
9	A	3026	2913	43.37
10	A	3022	2909	19.44
11	A	3007	2894	11.05
12	A	2949	2839	39.91
13	A	1521	1465	7.27
14	A	1509	1453	3.66
15	A	1502	1446	11.27
16	A	1496	1440	3.84
17	A	1492	1436	3.09
18	A	1490	1435	3.91
19	A	1429	1375	7.53
20	A	1412	1360	11.64
21	A	1411	1359	7.97
22	A	1403	1351	2.07
23	A	1375	1323	5.11
24	A	1348	1297	2.17
25	A	1338	1288	11.85
26	A	1270	1223	27.70
27	A	1194	1149	3.77
28	A	1178	1134	13.09
29	A	1146	1103	6.37
30	A	1093	1052	70.49
31	A	1063	1024	17.54
32	A	995	958	3.39
33	A	969	932	2.18
34	A	944	909	16.80
35	A	936	901	3.09
36	A	889	856	10.15
37	A	785	756	1.67
38	A	527	507	3.03
39	A	461	443	8.80
40	A	415	400	1.01
41	A	369	355	1.97
42	A	364	350	2.46
43	A	284	274	2.30
44	A	258	248	97.75
45	A	238	229	4.78
46	A	224	216	0.13
47	A	210	202	0.43
48	A	80	77	1.70

Unscaled Zero Point Vibrational Energy (zpe) 36032.4 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 34684.8 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 B3LYP/Def2TZVPP

A	B	C
0.14618	0.09922	0.06426

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.577	-1.157	0.067
H2	-2.552	-1.091	-0.419
H3	-1.115	-2.100	-0.217
H4	-1.748	-1.176	1.147
C5	1.650	1.068	-0.052
H6	1.311	2.019	0.357
H7	2.648	0.879	0.353
H8	1.739	1.163	-1.136
O9	1.267	-1.322	-0.136
H10	2.139	-1.429	0.257
C11	0.706	-0.077	0.304
H12	0.586	-0.109	1.398
C13	-0.696	0.037	-0.319
H14	-0.551	0.017	-1.404
C15	-1.392	1.352	0.051
H16	-1.474	1.461	1.136
H17	-0.869	2.227	-0.335
H18	-2.404	1.373	-0.354

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0914	1.0873	1.0936	3.9215	4.3026	4.6982	4.2221	2.8561	3.7302	2.5364	2.7473	1.5335	2.1437	2.5163	2.8293	3.4806	2.6950
H2	1.0914		1.7673	1.7621	4.7380	5.0193	5.6132	4.8995	3.8365	4.7509	3.4874	3.7564	2.1740	2.4900	2.7448	3.1761	3.7207	2.4686
H3	1.0873	1.7673		1.7646	4.2082	4.8147	4.8330	4.4316	2.5075	3.3557	2.7714	3.0763	2.1803	2.4920	3.4735	3.8254	4.3354	3.7067
H4	1.0936	1.7621	1.7646		4.2450	4.4933	4.9169	4.7794	3.2805	3.9955	2.8177	2.5788	2.1741	3.0602	2.7783	2.6505	3.8140	3.0297
C5	3.9215	4.7380	4.2082	4.2450		1.0894	1.0929	1.0914	2.4223	2.5635	1.5262	2.1493	2.5762	2.7889	3.0568	3.3650	2.7875	4.0770
H6	4.3026	5.0193	4.8147	4.4933	1.0894		1.7562	1.7735	3.3779	3.5477	2.1820	2.4773	2.9003	3.2526	2.8007	2.9452	2.2971	3.8378
H7	4.6982	5.6132	4.8330	4.9169	1.0929	1.7562		1.7666	2.6442	2.3661	2.1649	2.5134	3.5125	3.7499	4.0780	4.2350	3.8284	5.1248
H8	4.2221	4.8995	4.4316	4.7794	1.0914	1.7735	1.7666		2.7200	2.9696	2.1631	3.0603	2.8045	2.5752	3.3539	3.9463	2.9290	4.2219
O9	2.8561	3.8365	2.5075	3.2805	2.4223	3.3779	2.6442	2.7200		0.9618	1.4359	2.0709	2.3951	2.5901	3.7762	4.1081	4.1476	4.5599
H10	3.7302	4.7509	3.3557	3.9955	2.5635	3.5477	2.3661	2.9696	0.9618		1.9712	2.3354	3.2430	3.4764	4.4993	4.7088	4.7715	5.3725
C11	2.5364	3.4874	2.7714	2.8177	1.5262	2.1820	2.1649	2.1631	1.4359	1.9712		1.1001	1.5380	2.1232	2.5505	2.7935	2.8628	3.4938
H12	2.7473	3.7564	3.0763	2.5788	2.1493	2.4773	2.5134	3.0603	2.0709	2.3354	1.1001		2.1473	3.0266	2.8039	2.6030	3.2524	3.7696
C13	1.5335	2.1740	2.1803	2.1741	2.5762	2.9003	3.5125	2.8045	2.3951	3.2430	1.5380	2.1473		1.0956	1.5329	2.1785	2.1965	2.1687
H14	2.1437	2.4900	2.4920	3.0602	2.7889	3.2526	3.7499	2.5752	2.5901	3.4764	2.1232	3.0266	1.0956		2.1467	3.0640	2.4758	2.5249
C15	2.5163	2.7448	3.4735	2.7783	3.0568	2.8007	4.0780	3.3539	3.7762	4.4993	2.5505	2.8039	1.5329	2.1467		1.0933	1.0895	1.0909
H16	2.8293	3.1761	3.8254	2.6505	3.3650	2.9452	4.2350	3.9463	4.1081	4.7088	2.7935	2.6030	2.1785	3.0640	1.0933		1.7653	1.7592
H17	3.4806	3.7207	4.3354	3.8140	2.7875	2.2971	3.8284	2.9290	4.1476	4.7715	2.8628	3.2524	2.1965	2.4758	1.0895	1.7653		1.7568
H18	2.6950	2.4686	3.7067	3.0297	4.0770	3.8378	5.1248	4.2219	4.5599	5.3725	3.4938	3.7696	2.1687	2.5249	1.0909	1.7592	1.7568

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	111.339	C1	C13	H14	108.096
C1	C13	C15	110.292	H2	C1	H3	108.421
H2	C1	H4	107.502	H2	C1	C13	110.707
H3	C1	H4	108.026	H3	C1	C13	111.466
H4	C1	C13	110.584	C5	C11	O9	109.690
C5	C11	H12	108.756	C5	C11	C13	114.433
H6	C5	H7	107.176	H6	C5	H8	108.828
H6	C5	C11	111.989	H7	C5	H8	107.950
H7	C5	C11	110.404	H8	C5	C11	110.356
O9	C11	H12	108.770	O9	C11	C13	107.244
H10	O9	C11	108.991	C11	C13	H14	106.237
C11	C13	C15	112.308	H12	C11	C13	107.808
C13	C15	H16	110.985	C13	C15	H17	112.680
C13	C15	H18	110.356	H14	C13	C15	108.357
H16	C15	H17	107.937	H16	C15	H18	107.302
H17	C15	H18	107.358

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.271
2	H	0.075
3	H	0.103
4	H	0.061
5	C	-0.272
6	H	0.075
7	H	0.063
8	H	0.085
9	O	-0.349
10	H	0.169
11	C	0.154
12	H	0.047
13	C	0.079
14	H	0.028
15	C	-0.283
16	H	0.071
17	H	0.083
18	H	0.082

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

	x	y	z	Total
	0.775	1.004	0.748	1.473
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.102	-0.719	1.936
y	-0.719	-42.589	-1.152
z	1.936	-1.152	-40.351

Traceless
	x	y	z
x	4.368	-0.719	1.936
y	-0.719	-3.862	-1.152
z	1.936	-1.152	-0.506

Polar
3z²-r²	-1.012
x²-y²	5.486
xy	-0.719
xz	1.936
yz	-1.152

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

	x	y	z
x	10.957	0.129	0.036
y	0.129	10.265	-0.004
z	0.036	-0.004	8.842

<r²> (average value of r²) Å²

<r²>	196.230
(<r²>)^1/2	14.008

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

using model chemistry: B3LYP/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 (2-Butanol, 3-methyl-)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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