CCCBDB calculation results Page

using model chemistry: HF/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at HF/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-229.299461
Energy at 298.15K	-229.310621
Nuclear repulsion energy	197.761233

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4225	3450	29.16
2	A	3761	3071	1.93
3	A	3761	3071	0.80
4	A	3759	3069	0.08
5	A	3758	3068	0.17
6	A	3750	3062	3.16
7	A	3748	3060	0.02
8	A	3573	2918	0.62
9	A	3567	2912	1.32
10	A	3566	2912	0.64
11	A	1845	1506	2.30
12	A	1837	1500	1.29
13	A	1832	1496	0.34
14	A	1827	1492	0.05
15	A	1826	1491	0.13
16	A	1819	1485	0.00
17	A	1756	1434	7.54
18	A	1739	1420	4.20
19	A	1723	1407	0.71
20	A	1689	1379	9.90
21	A	1572	1284	42.23
22	A	1498	1223	35.76
23	A	1423	1162	20.18
24	A	1228	1003	1.83
25	A	1217	994	3.07
26	A	1145	935	0.03
27	A	1145	935	0.83
28	A	1112	908	0.54
29	A	1103	901	0.23
30	A	858	700	0.06
31	A	494	404	8.05
32	A	493	402	5.16
33	A	446	364	0.17
34	A	382	312	73.86
35	A	362	296	4.97
36	A	362	295	1.13
37	A	254	208	0.06
38	A	248	203	0.00
39	A	195	160	0.46

Unscaled Zero Point Vibrational Energy (zpe) 35449.9 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 28944.9 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/STO-3G

A	B	C
0.15388	0.15274	0.14749

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	0.000	0.033
H2	1.744	1.286	-0.252
H3	0.223	2.165	-0.120
H4	0.620	1.305	-1.606
C5	0.692	1.274	-0.524
H6	-1.995	0.881	0.053
H7	-1.995	-0.881	0.053
H8	-1.625	0.000	-1.430
C9	-1.506	-0.000	-0.351
H10	0.223	-2.165	-0.120
H11	1.744	-1.286	-0.252
H12	0.620	-1.305	-1.606
C13	0.692	-1.274	-0.524
H14	0.992	-0.000	1.696
O15	0.026	-0.000	1.473

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1883	2.1824	2.1861	1.5552	2.1766	2.1766	2.1831	1.5504	2.1824	2.1883	2.1861	1.5552	1.9389	1.4407
H2	2.1883		1.7620	1.7601	1.0862	3.7724	4.3313	3.7929	3.4963	3.7735	2.5712	3.1317	2.7807	2.4523	2.7527
H3	2.1824	1.7620		1.7632	1.0854	2.5683	3.7715	3.1333	2.7805	4.3305	3.7735	3.7959	3.4948	2.9289	2.6953
H4	2.1861	1.7601	1.7632		1.0851	3.1259	3.7904	2.6022	2.7926	3.7959	3.1316	2.6093	2.7976	3.5707	3.3969
C5	1.5552	1.0862	1.0854	1.0851		2.7762	3.4923	2.7949	2.5468	3.4948	2.7807	2.7977	2.5483	2.5777	2.4610
H6	2.1766	3.7724	2.5683	3.1259	2.7762		1.7614	1.7645	1.0853	3.7715	4.3313	3.7904	3.4923	3.5204	2.6222
H7	2.1766	4.3313	3.7715	3.7904	3.4923	1.7614		1.7645	1.0853	2.5683	3.7724	3.1259	2.7762	3.5204	2.6222
H8	2.1831	3.7929	3.1333	2.6022	2.7949	1.7645	1.7645		1.0853	3.1334	3.7929	2.6022	2.7949	4.0768	3.3399
C9	1.5504	3.4963	2.7805	2.7926	2.5468	1.0853	1.0853	1.0853		2.7805	3.4963	2.7926	2.5468	3.2300	2.3828
H10	2.1824	3.7735	4.3305	3.7959	3.4948	3.7715	2.5683	3.1334	2.7805		1.7620	1.7632	1.0854	2.9288	2.6952
H11	2.1883	2.5712	3.7735	3.1316	2.7807	4.3313	3.7724	3.7929	3.4963	1.7620		1.7601	1.0862	2.4523	2.7527
H12	2.1861	3.1317	3.7959	2.6093	2.7977	3.7904	3.1259	2.6022	2.7926	1.7632	1.7601		1.0851	3.5707	3.3969
C13	1.5552	2.7807	3.4948	2.7976	2.5483	3.4923	2.7762	2.7949	2.5468	1.0854	1.0862	1.0851		2.5777	2.4610
H14	1.9389	2.4523	2.9289	3.5707	2.5777	3.5204	3.5204	4.0768	3.2300	2.9288	2.4523	3.5707	2.5777		0.9908
O15	1.4407	2.7527	2.6953	3.3969	2.4610	2.6222	2.6222	3.3399	2.3828	2.6952	2.7527	3.3969	2.4610	0.9908

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	110.621	C1	C5	H3	110.208
C1	C5	H4	110.519	C1	C9	H6	110.092
C1	C9	H7	110.092	C1	C9	H8	110.609
C1	C13	H10	110.208	C1	C13	H11	110.621
C1	C13	H12	110.519	C1	O15	H14	104.234
H2	C5	H3	108.456	H2	C5	H4	108.316
H3	C5	H4	108.655	C5	C1	C9	110.184
C5	C1	C13	110.024	C5	C1	O15	110.403
H6	C9	H7	108.478	H6	C9	H8	108.760
H7	C9	H8	108.760	C9	C1	C13	110.184
C9	C1	O15	105.561	H10	C13	H11	108.456
H10	C13	H12	108.655	H11	C13	H12	108.316
C13	C1	O15	110.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.158
2	H	0.053
3	H	0.065
4	H	0.061
5	C	-0.194
6	H	0.065
7	H	0.065
8	H	0.058
9	C	-0.184
10	H	0.065
11	H	0.053
12	H	0.061
13	C	-0.194
14	H	0.164
15	O	-0.296

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

	x	y	z	Total
	1.058	0.000	-0.977	1.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.879	0.000	2.121
y	0.000	-31.174	0.000
z	2.121	0.000	-32.579

Traceless
	x	y	z
x	1.997	0.000	2.121
y	0.000	0.054	0.000
z	2.121	0.000	-2.052

Polar
3z²-r²	-4.104
x²-y²	1.295
xy	0.000
xz	2.121
yz	0.000

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

	x	y	z
x	3.742	0.000	0.268
y	0.000	3.310	0.000
z	0.268	0.000	3.613

<r²> (average value of r²) Å²

<r²>	126.163
(<r²>)^1/2	11.232

	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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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