CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.955042
Energy at 298.15K	-272.968478
Nuclear repulsion energy	264.578882

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3882	3720	22.97
2	A	3165	3033	15.75
3	A	3155	3023	21.97
4	A	3145	3014	33.10
5	A	3129	2998	88.74
6	A	3127	2996	6.18
7	A	3122	2992	8.85
8	A	3053	2926	43.63
9	A	3051	2924	31.30
10	A	3047	2920	21.34
11	A	3045	2918	7.51
12	A	2982	2858	42.09
13	A	1504	1442	6.51
14	A	1488	1426	3.51
15	A	1482	1420	13.54
16	A	1476	1414	5.65
17	A	1470	1409	3.78
18	A	1467	1406	3.22
19	A	1418	1359	12.14
20	A	1403	1345	6.07
21	A	1394	1336	11.23
22	A	1388	1330	7.87
23	A	1359	1302	5.58
24	A	1336	1280	0.45
25	A	1323	1268	17.94
26	A	1268	1216	21.47
27	A	1193	1143	8.44
28	A	1183	1133	9.78
29	A	1154	1105	3.77
30	A	1110	1064	84.03
31	A	1090	1045	10.06
32	A	983	942	3.73
33	A	969	929	5.38
34	A	957	917	9.02
35	A	924	885	0.36
36	A	906	868	8.80
37	A	794	761	1.18
38	A	529	507	2.84
39	A	465	445	8.65
40	A	415	398	0.88
41	A	369	354	1.49
42	A	363	348	3.06
43	A	285	273	4.77
44	A	265	254	97.06
45	A	237	227	1.71
46	A	223	214	0.35
47	A	206	198	0.49
48	A	82	78	2.10

Unscaled Zero Point Vibrational Energy (zpe) 36188.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34679.6 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.14645	0.10008	0.06471

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.573	-1.143	0.073
H2	-2.549	-1.078	-0.425
H3	-1.108	-2.096	-0.199
H4	-1.752	-1.147	1.158
C5	1.642	1.056	-0.048
H6	1.305	2.007	0.380
H7	2.647	0.860	0.351
H8	1.723	1.164	-1.137
O9	1.238	-1.330	-0.137
H10	2.130	-1.416	0.208
C11	0.700	-0.085	0.308
H12	0.574	-0.117	1.407
C13	-0.689	0.039	-0.321
H14	-0.540	0.010	-1.412
C15	-1.362	1.360	0.045
H16	-1.433	1.478	1.136
H17	-0.829	2.229	-0.357
H18	-2.384	1.389	-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		1.0976	1.0943	1.0997	3.8968	4.2777	4.6793	4.2011	2.8246	3.7151	2.5179	2.7273	1.5271	2.1450	2.5118	2.8319	3.4795	2.6926
H2	1.0976		1.7781	1.7736	4.7180	5.0018	5.5995	4.8766	3.8056	4.7331	3.4752	3.7453	2.1716	2.4883	2.7517	3.1963	3.7281	2.4735
H3	1.0943	1.7781		1.7762	4.1855	4.7948	4.8102	4.4184	2.4683	3.3332	2.7511	3.0530	2.1784	2.4958	3.4734	3.8287	4.3363	3.7139
H4	1.0997	1.7736	1.7762		4.2224	4.4611	4.9022	4.7631	3.2635	4.0055	2.8044	2.5559	2.1733	3.0681	2.7707	2.6449	3.8139	3.0196
C5	3.8968	4.7180	4.1855	4.2224		1.0961	1.0989	1.0978	2.4216	2.5326	1.5215	2.1521	2.5582	2.7781	3.0214	3.3220	2.7527	4.0515
H6	4.2777	5.0018	4.7948	4.4611	1.0961		1.7658	1.7850	3.3777	3.5254	2.1788	2.4696	2.8884	3.2564	2.7653	2.8892	2.2685	3.8118
H7	4.6793	5.5995	4.8102	4.9022	1.0989	1.7658		1.7784	2.6497	2.3385	2.1646	2.5232	3.5010	3.7405	4.0522	4.2005	3.8023	5.1077
H8	4.2011	4.8766	4.4184	4.7631	1.0978	1.7850	1.7784		2.7309	2.9386	2.1666	3.0712	2.7842	2.5553	3.3097	3.9018	2.8726	4.1867
O9	2.8246	3.8056	2.4683	3.2635	2.4216	3.3777	2.6497	2.7309		0.9604	1.4276	2.0729	2.3707	2.5658	3.7457	4.0792	4.1212	4.5339
H10	3.7151	4.7331	3.3332	4.0055	2.5326	3.5254	2.3385	2.9386	0.9604		1.9563	2.3553	3.2161	3.4335	4.4642	4.6832	4.7285	5.3440
C11	2.5179	3.4752	2.7511	2.8044	1.5215	2.1788	2.1646	2.1666	1.4276	1.9563		1.1066	1.5297	2.1223	2.5317	2.7709	2.8516	3.4813
H12	2.7273	3.7453	3.0530	2.5559	2.1521	2.4696	2.5232	3.0712	2.0729	2.3553	1.1066		2.1453	3.0333	2.7897	2.5774	3.2524	3.7567
C13	1.5271	2.1716	2.1784	2.1733	2.5582	2.8884	3.5010	2.7842	2.3707	3.2161	1.5297	2.1453		1.1016	1.5273	2.1789	2.1949	2.1670
H14	2.1450	2.4883	2.4958	3.0681	2.7781	3.2564	3.7405	2.5553	2.5658	3.4335	2.1223	3.0333	1.1016		2.1494	3.0730	2.4735	2.5334
C15	2.5118	2.7517	3.4734	2.7707	3.0214	2.7653	4.0522	3.3097	3.7457	4.4642	2.5317	2.7897	1.5273	2.1494		1.0997	1.0961	1.0970
H16	2.8319	3.1963	3.8287	2.6449	3.3220	2.8892	4.2005	3.9018	4.0792	4.6832	2.7709	2.5774	2.1789	3.0730	1.0997		1.7769	1.7700
H17	3.4795	3.7281	4.3363	3.8139	2.7527	2.2685	3.8023	2.8726	4.1212	4.7285	2.8516	3.2524	2.1949	2.4735	1.0961	1.7769		1.7675
H18	2.6926	2.4735	3.7139	3.0196	4.0515	3.8118	5.1077	4.1867	4.5339	5.3440	3.4813	3.7567	2.1670	2.5334	1.0970	1.7700	1.7675

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	110.918	C1	C13	H14	108.281
C1	C13	C15	110.643	H2	C1	H3	108.438
H2	C1	H4	107.637	H2	C1	C13	110.593
H3	C1	H4	108.106	H3	C1	C13	111.341
H4	C1	C13	110.602	C5	C11	O9	110.357
C5	C11	H12	108.918	C5	C11	C13	113.952
H6	C5	H7	107.115	H6	C5	H8	108.904
H6	C5	C11	111.651	H7	C5	H8	108.116
H7	C5	C11	110.353	H8	C5	C11	110.572
O9	C11	H12	109.107	O9	C11	C13	106.529
H10	O9	C11	108.430	C11	C13	H14	106.387
C11	C13	C15	111.824	H12	C11	C13	107.853
C13	C15	H16	111.032	C13	C15	H17	112.539
C13	C15	H18	110.250	H14	C13	C15	108.607
H16	C15	H17	108.044	H16	C15	H18	107.365
H17	C15	H18	107.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.802
2	H	-0.128
3	H	-0.115
4	H	-0.074
5	C	0.479
6	H	-0.111
7	H	-0.206
8	H	-0.048
9	O	-0.622
10	H	0.119
11	C	0.903
12	H	-0.362
13	C	-0.797
14	H	-0.371
15	C	0.921
16	H	-0.067
17	H	-0.165
18	H	-0.157

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

	x	y	z	Total
	0.750	1.068	0.729	1.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.719	-0.604	1.897
y	-0.604	-42.364	-1.110
z	1.897	-1.110	-40.093

Traceless
	x	y	z
x	4.509	-0.604	1.897
y	-0.604	-3.958	-1.110
z	1.897	-1.110	-0.551

Polar
3z²-r²	-1.103
x²-y²	5.645
xy	-0.604
xz	1.897
yz	-1.110

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

	x	y	z
x	11.201	0.123	-0.033
y	0.123	10.593	0.001
z	-0.033	0.001	9.122

<r²> (average value of r²) Å²

<r²>	195.066
(<r²>)^1/2	13.967

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

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