CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/STO-3G

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

Geometric Data calculated at BLYP/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-230.577810
Energy at 298.15K	-230.588206
Nuclear repulsion energy	192.817578

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3473	3213	56.79
2	A	3378	3126	3.84
3	A	3377	3125	2.99
4	A	3373	3121	2.95
5	A	3371	3119	1.36
6	A	3363	3111	7.46
7	A	3361	3109	0.02
8	A	3211	2971	1.74
9	A	3200	2960	2.79
10	A	3198	2959	2.44
11	A	1649	1525	4.20
12	A	1644	1521	2.17
13	A	1639	1516	1.31
14	A	1634	1512	0.04
15	A	1634	1512	0.00
16	A	1628	1506	0.08
17	A	1538	1423	6.44
18	A	1521	1407	8.96
19	A	1501	1388	0.48
20	A	1496	1384	2.38
21	A	1306	1209	52.07
22	A	1286	1189	38.18
23	A	1234	1142	18.30
24	A	1072	992	1.29
25	A	1067	987	3.19
26	A	1009	934	0.08
27	A	955	884	0.58
28	A	936	866	3.30
29	A	932	863	0.03
30	A	731	676	0.04
31	A	428	396	3.60
32	A	426	395	5.24
33	A	391	362	0.20
34	A	365	337	56.92
35	A	315	292	0.98
36	A	309	286	1.57
37	A	217	201	0.04
38	A	209	193	0.05
39	A	166	154	0.36

Unscaled Zero Point Vibrational Energy (zpe) 31271.5 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 28932.4 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 BLYP/STO-3G

A	B	C
0.14654	0.14462	0.14072

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.000	0.032
H2	1.799	1.312	-0.130
H3	0.239	2.213	-0.121
H4	0.763	1.326	-1.600
C5	0.750	1.301	-0.491
H6	-2.031	0.900	-0.092
H7	-2.031	-0.900	-0.093
H8	-1.545	0.000	-1.576
C9	-1.505	-0.000	-0.469
H10	0.239	-2.213	-0.121
H11	1.799	-1.312	-0.130
H12	0.763	-1.326	-1.600
C13	0.750	-1.301	-0.491
H14	0.907	0.000	1.788
O15	-0.105	-0.000	1.524

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.2362	2.2312	2.2383	1.5924	2.2205	2.2205	2.2263	1.5811	2.2312	2.2362	2.2383	1.5924	1.9788	1.4954
H2	2.2362		1.8010	1.7983	1.1095	3.8522	4.4228	3.8720	3.5707	3.8541	2.6237	3.1927	2.8386	2.4883	2.8424
H3	2.2312	1.8010		1.8015	1.1084	2.6226	3.8526	3.1929	2.8386	4.4250	3.8541	3.8707	3.5696	2.9976	2.7785
H4	2.2383	1.7983	1.8015		1.1087	3.2031	3.8774	2.6617	2.8601	3.8707	3.1927	2.6524	2.8514	3.6405	3.5026
C5	1.5924	1.1095	1.1084	1.1087		2.8379	3.5688	2.8521	2.6032	3.5696	2.8386	2.8514	2.6019	2.6288	2.5463
H6	2.2205	3.8522	2.6226	3.2031	2.8379		1.7998	1.8022	1.1084	3.8526	4.4228	3.8774	3.5688	3.6027	2.6707
H7	2.2205	4.4228	3.8526	3.8774	3.5688	1.7998		1.8022	1.1084	2.6226	3.8522	3.2031	2.8379	3.6027	2.6707
H8	2.2263	3.8720	3.1929	2.6617	2.8521	1.8022	1.8022		1.1082	3.1929	3.8720	2.6617	2.8521	4.1627	3.4182
C9	1.5811	3.5707	2.8386	2.8601	2.6032	1.1084	1.1084	1.1082		2.8386	3.5707	2.8601	2.6032	3.3031	2.4353
H10	2.2312	3.8541	4.4250	3.8707	3.5696	3.8526	2.6226	3.1929	2.8386		1.8010	1.8015	1.1084	2.9976	2.7785
H11	2.2362	2.6237	3.8541	3.1927	2.8386	4.4228	3.8522	3.8720	3.5707	1.8010		1.7983	1.1095	2.4883	2.8424
H12	2.2383	3.1927	3.8707	2.6524	2.8514	3.8774	3.2031	2.6617	2.8601	1.8015	1.7983		1.1087	3.6405	3.5026
C13	1.5924	2.8386	3.5696	2.8514	2.6019	3.5688	2.8379	2.8521	2.6032	1.1084	1.1095	1.1087		2.6288	2.5463
H14	1.9788	2.4883	2.9976	3.6405	2.6288	3.6027	3.6027	4.1627	3.3031	2.9976	2.4883	3.6405	2.6288		1.0461
O15	1.4954	2.8424	2.7785	3.5026	2.5463	2.6707	2.6707	3.4182	2.4353	2.7785	2.8424	3.5026	2.5463	1.0461

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	110.435	C1	C5	H3	110.111
C1	C5	H4	110.642	C1	C9	H6	110.056
C1	C9	H7	110.057	C1	C9	H8	110.519
C1	C13	H10	110.111	C1	C13	H11	110.435
C1	C13	H12	110.642	C1	O15	H14	100.775
H2	C5	H3	108.584	H2	C5	H4	108.322
H3	C5	H4	108.686	C5	C1	C9	110.222
C5	C1	C13	109.563	C5	C1	O15	111.061
H6	C9	H7	108.570	H6	C9	H8	108.797
H7	C9	H8	108.797	C9	C1	C13	110.222
C9	C1	O15	104.628	H10	C13	H11	108.584
H10	C13	H12	108.686	H11	C13	H12	108.322
C13	C1	O15	111.061

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.101
2	H	0.064
3	H	0.074
4	H	0.071
5	C	-0.223
6	H	0.075
7	H	0.075
8	H	0.071
9	C	-0.216
10	H	0.074
11	H	0.064
12	H	0.071
13	C	-0.223
14	H	0.146
15	O	-0.227

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

	x	y	z	Total
	0.977	0.000	-0.709	1.207
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.671	0.000	2.085
y	0.000	-30.723	0.000
z	2.085	0.000	-31.454

Traceless
	x	y	z
x	1.418	0.000	2.085
y	0.000	-0.161	0.000
z	2.085	0.000	-1.257

Polar
3z²-r²	-2.514
x²-y²	1.052
xy	0.000
xz	2.085
yz	0.000

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

	x	y	z
x	4.038	0.000	0.237
y	0.000	3.616	0.000
z	0.237	0.000	4.040

<r²> (average value of r²) Å²

<r²>	131.110
(<r²>)^1/2	11.450

	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: BLYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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