CCCBDB calculation results Page

using model chemistry: HF/CEP-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 HF/CEP-31G

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

Geometric Data calculated at HF/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-43.372018
Energy at 298.15K	-43.383490
Nuclear repulsion energy	114.830130

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4060	3660	15.65
2	A	3314	2988	89.37
3	A	3311	2984	156.16
4	A	3299	2974	15.24
5	A	3299	2974	7.48
6	A	3283	2959	131.92
7	A	3272	2950	8.08
8	A	3219	2901	20.52
9	A	3203	2887	74.90
10	A	3197	2882	36.47
11	A	1650	1488	13.63
12	A	1637	1476	5.93
13	A	1632	1471	2.93
14	A	1626	1466	0.30
15	A	1623	1463	0.40
16	A	1610	1452	0.04
17	A	1576	1421	6.87
18	A	1557	1403	21.98
19	A	1553	1400	16.92
20	A	1474	1329	34.63
21	A	1398	1261	37.64
22	A	1366	1231	71.87
23	A	1243	1120	75.26
24	A	1153	1039	3.63
25	A	1130	1019	31.37
26	A	1064	959	0.01
27	A	1022	921	2.73
28	A	1009	910	0.03
29	A	1003	904	42.57
30	A	785	707	6.62
31	A	485	437	11.82
32	A	480	433	13.42
33	A	441	397	0.56
34	A	358	323	15.11
35	A	355	320	2.56
36	A	310	280	171.01
37	A	282	255	0.10
38	A	269	243	15.00
39	A	221	200	4.78

Unscaled Zero Point Vibrational Energy (zpe) 31883.9 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 28740.2 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 HF/CEP-31G

A	B	C
0.15409	0.15332	0.14774

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.000	0.007
H2	-1.727	-1.287	-0.314
H3	-0.204	-2.160	-0.113
H4	-0.558	-1.326	-1.633
C5	-0.661	-1.273	-0.549
H6	1.983	-0.881	0.172
H7	1.983	0.881	0.172
H8	1.719	-0.000	-1.342
C9	1.522	-0.000	-0.270
H10	-0.204	2.160	-0.113
H11	-1.727	1.287	-0.314
H12	-0.558	1.326	-1.633
C13	-0.661	1.274	-0.549
H14	-0.997	0.000	1.779
O15	-0.092	-0.000	1.465

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1867	2.1741	2.1845	1.5435	2.1658	2.1658	2.1763	1.5359	2.1741	2.1867	2.1845	1.5435	2.0390	1.4619
H2	2.1867		1.7672	1.7635	1.0922	3.7639	4.3245	3.8199	3.4952	3.7741	2.5741	3.1526	2.7838	2.5629	2.7373
H3	2.1741	1.7672		1.7692	1.0884	2.5497	3.7565	3.1423	2.7694	4.3202	3.7741	3.8198	3.4911	2.9791	2.6775
H4	2.1845	1.7635	1.7692		1.0902	3.1485	3.8191	2.6510	2.8183	3.8198	3.1525	2.6528	2.8187	3.6869	3.4020
C5	1.5435	1.0922	1.0884	1.0902		2.7684	3.4858	2.8133	2.5425	3.4912	2.7837	2.8188	2.5470	2.6746	2.4497
H6	2.1658	3.7639	2.5497	3.1485	2.7684		1.7615	1.7716	1.0880	3.7565	4.3245	3.8191	3.4857	3.4983	2.5989
H7	2.1658	4.3245	3.7565	3.8191	3.4858	1.7615		1.7716	1.0880	2.5497	3.7639	3.1483	2.7683	3.4983	2.5989
H8	2.1763	3.8199	3.1423	2.6510	2.8133	1.7716	1.7716		1.0902	3.1425	3.8199	2.6510	2.8134	4.1375	3.3409
C9	1.5359	3.4952	2.7694	2.8183	2.5425	1.0880	1.0880	1.0902		2.7694	3.4952	2.8183	2.5425	3.2471	2.3698
H10	2.1741	3.7741	4.3202	3.8198	3.4912	3.7565	2.5497	3.1425	2.7694		1.7671	1.7692	1.0884	2.9791	2.6775
H11	2.1867	2.5741	3.7741	3.1525	2.7837	4.3245	3.7639	3.8199	3.4952	1.7671		1.7635	1.0922	2.5630	2.7374
H12	2.1845	3.1526	3.8198	2.6528	2.8188	3.8191	3.1483	2.6510	2.8183	1.7692	1.7635		1.0902	3.6869	3.4020
C13	1.5435	2.7838	3.4911	2.8187	2.5470	3.4857	2.7683	2.8134	2.5425	1.0884	1.0922	1.0902		2.6746	2.4496
H14	2.0390	2.5629	2.9791	3.6869	2.6746	3.4983	3.4983	4.1375	3.2471	2.9791	2.5630	3.6869	2.6746		0.9576
O15	1.4619	2.7373	2.6775	3.4020	2.4497	2.5989	2.5989	3.3409	2.3698	2.6775	2.7374	3.4020	2.4496	0.9576

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	110.969	C1	C5	H3	110.193
C1	C5	H4	110.906	C1	C9	H6	110.093
C1	C9	H7	110.094	C1	C9	H8	110.792
C1	C13	H10	110.194	C1	C13	H11	110.971
C1	C13	H12	110.907	C1	O15	H14	113.202
H2	C5	H3	108.271	H2	C5	H4	107.811
H3	C5	H4	108.598	C5	C1	C9	111.313
C5	C1	C13	111.196	C5	C1	O15	109.161
H6	C9	H7	108.107	H6	C9	H8	108.847
H7	C9	H8	108.848	C9	C1	C13	111.313
C9	C1	O15	104.444	H10	C13	H11	108.269
H10	C13	H12	108.596	H11	C13	H12	107.811
C13	C1	O15	109.162

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.298
2	H	0.103
3	H	0.141
4	H	0.095
5	C	-0.367
6	H	0.130
7	H	0.130
8	H	0.083
9	C	-0.324
10	H	0.141
11	H	0.103
12	H	0.095
13	C	-0.367
14	H	0.360
15	O	-0.619

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

	x	y	z	Total
	-1.534	0.000	-1.631	2.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.338	-0.000	-3.421
y	-0.000	-33.467	0.000
z	-3.421	0.000	-35.662

Traceless
	x	y	z
x	3.227	-0.000	-3.421
y	-0.000	0.032	0.000
z	-3.421	0.000	-3.259

Polar
3z²-r²	-6.518
x²-y²	2.129
xy	-0.000
xz	-3.421
yz	0.000

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

	x	y	z
x	6.690	0.000	-0.184
y	0.000	6.249	0.000
z	-0.184	0.000	6.431

<r²> (average value of r²) Å²

<r²>	109.064
(<r²>)^1/2	10.443

	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: HF/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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