CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-233.695604
Energy at 298.15K	-233.706665
Nuclear repulsion energy	199.029159

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3803	3670	7.86
2	A	3122	3013	49.89
3	A	3119	3010	37.19
4	A	3113	3004	5.89
5	A	3112	3003	3.78
6	A	3094	2986	56.29
7	A	3086	2978	2.91
8	A	3044	2937	7.92
9	A	3027	2921	30.35
10	A	3022	2916	16.31
11	A	1515	1462	5.43
12	A	1505	1452	3.89
13	A	1496	1443	1.88
14	A	1484	1432	0.05
15	A	1480	1428	0.00
16	A	1471	1419	0.02
17	A	1425	1375	2.08
18	A	1403	1354	25.96
19	A	1394	1346	9.50
20	A	1370	1322	28.96
21	A	1256	1212	24.01
22	A	1239	1196	47.84
23	A	1165	1124	49.70
24	A	1043	1007	1.91
25	A	1026	990	9.14
26	A	955	921	0.00
27	A	936	903	37.53
28	A	918	886	1.33
29	A	905	874	0.00
30	A	747	721	1.52
31	A	460	444	9.44
32	A	456	440	7.81
33	A	408	394	0.38
34	A	335	323	11.30
35	A	334	322	0.97
36	A	291	281	79.66
37	A	260	251	0.07
38	A	247	238	5.68
39	A	187	180	2.85

Unscaled Zero Point Vibrational Energy (zpe) 29625.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 28588.8 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/6-31G(2df,p)

A	B	C
0.15663	0.15574	0.14941

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.000	0.017
H2	1.748	1.276	-0.216
H3	0.214	2.158	-0.097
H4	0.650	1.319	-1.602
C5	0.691	1.264	-0.509
H6	-1.983	0.885	0.051
H7	-1.983	-0.885	0.051
H8	-1.616	-0.000	-1.445
C9	-1.489	-0.000	-0.359
H10	0.214	-2.158	-0.097
H11	1.748	-1.276	-0.216
H12	0.650	-1.319	-1.602
C13	0.691	-1.264	-0.509
H14	0.934	0.000	1.731
O15	0.012	-0.000	1.450

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1804	2.1720	2.1883	1.5357	2.1674	2.1674	2.1758	1.5304	2.1720	2.1804	2.1883	1.5357	1.9546	1.4337
H2	2.1804		1.7738	1.7683	1.0968	3.7607	4.3198	3.8021	3.4817	3.7626	2.5512	3.1399	2.7664	2.4664	2.7235
H3	2.1720	1.7738		1.7768	1.0937	2.5430	3.7563	3.1344	2.7611	4.3159	3.7626	3.8140	3.4796	2.9184	2.6629
H4	2.1883	1.7683	1.7768		1.0950	3.1384	3.8109	2.6270	2.8031	3.8140	3.1399	2.6389	2.8055	3.5957	3.3854
C5	1.5357	1.0968	1.0937	1.0950		2.7579	3.4761	2.7926	2.5240	3.4796	2.7664	2.8055	2.5282	2.5835	2.4283
H6	2.1674	3.7607	2.5430	3.1384	2.7579		1.7709	1.7765	1.0937	3.7563	4.3198	3.8109	3.4761	3.4806	2.5930
H7	2.1674	4.3198	3.7563	3.8109	3.4761	1.7709		1.7765	1.0937	2.5430	3.7607	3.1384	2.7579	3.4806	2.5930
H8	2.1758	3.8021	3.1344	2.6270	2.7926	1.7765	1.7765		1.0938	3.1344	3.8021	2.6270	2.7926	4.0733	3.3220
C9	1.5304	3.4817	2.7611	2.8031	2.5240	1.0937	1.0937	1.0938		2.7610	3.4817	2.8031	2.5240	3.1992	2.3506
H10	2.1720	3.7626	4.3159	3.8140	3.4796	3.7563	2.5430	3.1344	2.7610		1.7738	1.7768	1.0937	2.9184	2.6629
H11	2.1804	2.5512	3.7626	3.1399	2.7664	4.3198	3.7607	3.8021	3.4817	1.7738		1.7683	1.0968	2.4664	2.7235
H12	2.1883	3.1399	3.8140	2.6389	2.8055	3.8109	3.1384	2.6270	2.8031	1.7768	1.7683		1.0950	3.5957	3.3854
C13	1.5357	2.7664	3.4796	2.8055	2.5282	3.4761	2.7579	2.7926	2.5240	1.0937	1.0968	1.0950		2.5835	2.4283
H14	1.9546	2.4664	2.9184	3.5957	2.5835	3.4806	3.4806	4.0733	3.1992	2.9184	2.4664	3.5957	2.5835		0.9633
O15	1.4337	2.7235	2.6629	3.3854	2.4283	2.5930	2.5930	3.3220	2.3506	2.6629	2.7235	3.3854	2.4283	0.9633

picture of Ethanol, 1,1-dimethyl- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	110.737	C1	C5	H3	110.256
C1	C5	H4	111.473	C1	C9	H6	110.264
C1	C9	H7	110.264	C1	C9	H8	110.921
C1	C13	H10	110.256	C1	C13	H11	110.737
C1	C13	H12	111.473	C1	O15	H14	107.641
H2	C5	H3	108.146	H2	C5	H4	107.565
H3	C5	H4	108.550	C5	C1	C9	110.812
C5	C1	C13	110.804	C5	C1	O15	109.678
H6	C9	H7	108.109	H6	C9	H8	108.605
H7	C9	H8	108.605	C9	C1	C13	110.812
C9	C1	O15	104.892	H10	C13	H11	108.146
H10	C13	H12	108.549	H11	C13	H12	107.565
C13	C1	O15	109.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.360
2	H	0.099
3	H	0.120
4	H	0.112
5	C	-0.402
6	H	0.119
7	H	0.119
8	H	0.108
9	C	-0.380
10	H	0.120
11	H	0.099
12	H	0.112
13	C	-0.402
14	H	0.272
15	O	-0.458

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

	x	y	z	Total
	1.108	0.000	-0.831	1.385
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.452	0.000	2.624
y	0.000	-33.141	0.000
z	2.624	0.000	-33.835

Traceless
	x	y	z
x	2.036	0.000	2.624
y	0.000	-0.498	0.000
z	2.624	0.000	-1.538

Polar
3z²-r²	-3.076
x²-y²	1.689
xy	0.000
xz	2.624
yz	0.000

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

	x	y	z
x	7.525	0.000	0.152
y	0.000	7.234	0.001
z	0.152	0.001	7.050

<r²> (average value of r²) Å²

<r²>	125.745
(<r²>)^1/2	11.214

	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 C4H10O (Ethanol, 1,1-dimethyl-)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)