CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G

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 mPW1PW91/6-31G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-233.551854
Energy at 298.15K	-233.563061
Nuclear repulsion energy	198.658541

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3494	3.05
2	A	3181	3011	30.77
3	A	3178	3008	49.47
4	A	3171	3002	2.47
5	A	3170	3001	7.81
6	A	3149	2981	57.15
7	A	3142	2974	2.23
8	A	3083	2919	11.19
9	A	3065	2902	32.59
10	A	3061	2897	18.70
11	A	1564	1480	13.91
12	A	1552	1469	7.59
13	A	1545	1463	4.46
14	A	1535	1453	0.29
15	A	1532	1450	0.29
16	A	1521	1440	0.08
17	A	1473	1394	4.94
18	A	1448	1371	26.54
19	A	1446	1369	19.45
20	A	1401	1326	26.72
21	A	1308	1238	34.45
22	A	1274	1206	36.83
23	A	1177	1115	74.38
24	A	1078	1021	1.68
25	A	1060	1003	16.15
26	A	995	942	0.00
27	A	961	910	1.42
28	A	948	897	0.12
29	A	926	877	37.54
30	A	761	721	5.43
31	A	461	437	11.55
32	A	457	432	11.61
33	A	417	394	0.54
34	A	344	326	28.33
35	A	342	323	2.06
36	A	312	295	121.08
37	A	269	254	0.08
38	A	255	242	3.51
39	A	201	190	3.38

Unscaled Zero Point Vibrational Energy (zpe) 30226.3 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 28612.2 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 mPW1PW91/6-31G

A	B	C
0.15593	0.15490	0.14962

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	-0.003
H2	1.750	1.269	-0.200
H3	0.212	2.150	-0.087
H4	0.664	1.327	-1.595
C5	0.696	1.264	-0.504
H6	-1.972	0.883	0.039
H7	-1.971	-0.887	0.038
H8	-1.609	-0.001	-1.462
C9	-1.483	-0.001	-0.376
H10	0.216	-2.150	-0.087
H11	1.752	-1.266	-0.200
H12	0.667	-1.326	-1.596
C13	0.699	-1.262	-0.504
H14	0.911	0.001	1.785
O15	-0.008	-0.000	1.460

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1752	2.1631	2.1787	1.5299	2.1561	2.1562	2.1675	1.5232	2.1631	2.1752	2.1787	1.5298	2.0097	1.4634
H2	2.1752		1.7756	1.7690	1.0963	3.7496	4.3066	3.8063	3.4776	3.7491	2.5354	3.1396	2.7580	2.5006	2.7306
H3	2.1631	1.7756		1.7771	1.0928	2.5287	3.7425	3.1364	2.7544	4.3005	3.7491	3.8170	3.4724	2.9350	2.6583
H4	2.1787	1.7690	1.7771		1.0942	3.1337	3.8099	2.6365	2.8042	3.8170	3.1395	2.6535	2.8107	3.6401	3.3988
C5	1.5299	1.0963	1.0928	1.0942		2.7497	3.4687	2.7988	2.5229	3.4725	2.7580	2.8108	2.5261	2.6230	2.4392
H6	2.1561	3.7496	2.5287	3.1337	2.7497		1.7700	1.7791	1.0926	3.7425	4.3066	3.8100	3.4687	3.4847	2.5806
H7	2.1562	4.3066	3.7425	3.8099	3.4687	1.7700		1.7791	1.0926	2.5287	3.7496	3.1334	2.7496	3.4850	2.5809
H8	2.1675	3.8063	3.1364	2.6365	2.7988	1.7791	1.7791		1.0934	3.1370	3.8065	2.6369	2.7990	4.1103	3.3320
C9	1.5232	3.4776	2.7544	2.8042	2.5229	1.0926	1.0926	1.0934		2.7545	3.4777	2.8042	2.5229	3.2249	2.3549
H10	2.1631	3.7491	4.3005	3.8170	3.4725	3.7425	2.5287	3.1370	2.7545		1.7756	1.7771	1.0929	2.9348	2.6582
H11	2.1752	2.5354	3.7491	3.1395	2.7580	4.3066	3.7496	3.8065	3.4777	1.7756		1.7690	1.0963	2.5005	2.7307
H12	2.1787	3.1396	3.8170	2.6535	2.8108	3.8100	3.1334	2.6369	2.8042	1.7771	1.7690		1.0942	3.6401	3.3988
C13	1.5298	2.7580	3.4724	2.8107	2.5261	3.4687	2.7496	2.7990	2.5229	1.0929	1.0963	1.0942		2.6229	2.4392
H14	2.0097	2.5006	2.9350	3.6401	2.6230	3.4847	3.4850	4.1103	3.2249	2.9348	2.5005	3.6401	2.6229		0.9748
O15	1.4634	2.7306	2.6583	3.3988	2.4392	2.5806	2.5809	3.3320	2.3549	2.6582	2.7307	3.3988	2.4392	0.9748

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	110.763	C1	C5	H3	110.009
C1	C5	H4	111.165	C1	C9	H6	109.942
C1	C9	H7	109.945	C1	C9	H8	110.794
C1	C13	H10	110.011	C1	C13	H11	110.766
C1	C13	H12	111.169	C1	O15	H14	109.390
H2	C5	H3	108.408	H2	C5	H4	107.718
H3	C5	H4	108.692	C5	C1	C9	111.451
C5	C1	C13	111.300	C5	C1	O15	109.137
H6	C9	H7	108.201	H6	C9	H8	108.952
H7	C9	H8	108.954	C9	C1	C13	111.455
C9	C1	O15	104.073	H10	C13	H11	108.403
H10	C13	H12	108.687	H11	C13	H12	107.717
C13	C1	O15	109.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.163
2	H	0.148
3	H	0.179
4	H	0.161
5	C	-0.469
6	H	0.176
7	H	0.176
8	H	0.152
9	C	-0.446
10	H	0.179
11	H	0.148
12	H	0.161
13	C	-0.469
14	H	0.362
15	O	-0.620

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

	x	y	z	Total
	1.454	0.001	-1.202	1.886
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.199	0.001	3.297
y	0.001	-32.823	0.003
z	3.297	0.003	-34.291

Traceless
	x	y	z
x	2.358	0.001	3.297
y	0.001	-0.079	0.003
z	3.297	0.003	-2.280

Polar
3z²-r²	-4.560
x²-y²	1.625
xy	0.001
xz	3.297
yz	0.003

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

	x	y	z
x	7.052	0.000	0.199
y	0.000	6.608	0.000
z	0.199	0.000	6.812

<r²> (average value of r²) Å²

<r²>	125.955
(<r²>)^1/2	11.223

	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: mPW1PW91/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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