CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2V	¹A₁

State

Conformation

minimum conformation

conformer description

state description

yes

C2V

¹A₁

Conformer 1 (C2)

Jump to S1C2

Vibrational Frequencies calculated at B2PLYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-269.245073
Energy at 298.15K	-269.254514
HF Energy	-269.000413
Nuclear repulsion energy	192.988336

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3029	24.90
2	A₁	3032	2878	57.59
3	A₁	2930	2782	56.11
4	A₁	1603	1522	2.54
5	A₁	1556	1477	1.82
6	A₁	1517	1440	0.41
7	A₁	1293	1227	14.85
8	A₁	1183	1123	4.80
9	A₁	1059	1006	59.07
10	A₁	483	459	1.47
11	A₁	220	209	2.21
12	A₂	3081	2924	0.00
13	A₂	1538	1460	0.00
14	A₂	1276	1212	0.00
15	A₂	1200	1139	0.00
16	A₂	225	214	0.00
17	A₂	82	78	0.00
18	B₁	3081	2925	131.71
19	B₁	2952	2802	135.48
20	B₁	1539	1460	11.35
21	B₁	1223	1161	21.54
22	B₁	1173	1113	6.16
23	B₁	234	222	6.05
24	B₁	86	82	0.75
25	B₂	3191	3029	25.85
26	B₂	3030	2876	61.39
27	B₂	1565	1486	1.19
28	B₂	1535	1457	20.83
29	B₂	1478	1403	102.17
30	B₂	1246	1183	197.57
31	B₂	1185	1124	238.31
32	B₂	1023	971	3.28
33	B₂	434	412	3.22

Unscaled Zero Point Vibrational Energy (zpe) 25221.4 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 23940.2 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 B2PLYP/6-31G*

A	B	C
0.80518	0.07751	0.07369

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.312
H2	-0.896	0.000	0.964
H3	0.896	0.000	0.964
O4	0.000	1.113	-0.529
O5	0.000	-1.113	-0.529
C6	0.000	2.325	0.199
C7	0.000	-2.325	0.199
H8	0.000	3.131	-0.534
H9	0.000	-3.131	-0.534
H10	-0.892	2.417	0.835
H11	0.892	2.417	0.835
H12	0.892	-2.417	0.835
H13	-0.892	-2.417	0.835

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1084	1.1084	1.3953	1.3953	2.3274	2.3274	3.2429	3.2429	2.6291	2.6291	2.6291	2.6291
H2	1.1084		1.7928	2.0670	2.0670	2.6062	2.6062	3.5844	3.5844	2.4207	3.0098	3.0098	2.4207
H3	1.1084	1.7928		2.0670	2.0670	2.6062	2.6062	3.5844	3.5844	3.0098	2.4207	2.4207	3.0098
O4	1.3953	2.0670	2.0670		2.2264	1.4136	3.5142	2.0174	4.2438	2.0873	2.0873	3.8885	3.8885
O5	1.3953	2.0670	2.0670	2.2264		3.5142	1.4136	4.2438	2.0174	3.8885	3.8885	2.0873	2.0873
C6	2.3274	2.6062	2.6062	1.4136	3.5142		4.6493	1.0896	5.5043	1.0992	1.0992	4.8668	4.8668
C7	2.3274	2.6062	2.6062	3.5142	1.4136	4.6493		5.5043	1.0896	4.8668	4.8668	1.0992	1.0992
H8	3.2429	3.5844	3.5844	2.0174	4.2438	1.0896	5.5043		6.2613	1.7827	1.7827	5.7834	5.7834
H9	3.2429	3.5844	3.5844	4.2438	2.0174	5.5043	1.0896	6.2613		5.7834	5.7834	1.7827	1.7827
H10	2.6291	2.4207	3.0098	2.0873	3.8885	1.0992	4.8668	1.7827	5.7834		1.7843	5.1533	4.8345
H11	2.6291	3.0098	2.4207	2.0873	3.8885	1.0992	4.8668	1.7827	5.7834	1.7843		4.8345	5.1533
H12	2.6291	3.0098	2.4207	3.8885	2.0873	4.8668	1.0992	5.7834	1.7827	5.1533	4.8345		1.7843
H13	2.6291	2.4207	3.0098	3.8885	2.0873	4.8668	1.0992	5.7834	1.7827	4.8345	5.1533	1.7843

picture of Methane, dimethoxy- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C6	111.903	C1	O5	C7	111.903
H2	C1	H3	107.937	H2	C1	O4	110.771
H2	C1	O5	110.771	H3	C1	O4	110.771
H3	C1	O5	110.771	O4	C1	O5	105.847
O4	C6	H8	106.687	O4	C6	H10	111.723
O4	C6	H11	111.723	O5	C7	H9	106.687
O5	C7	H12	111.723	O5	C7	H13	111.723
H8	C6	H10	109.068	H8	C6	H11	109.068
H9	C7	H12	109.068	H9	C7	H13	109.068
H10	C6	H11	108.506	H12	C7	H13	108.506

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.280
2	H	0.108
3	H	0.108
4	O	-0.511
5	O	-0.511
6	C	-0.196
7	C	-0.196
8	H	0.177
9	H	0.177
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.141

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.268	0.000	0.000
y	0.000	7.571	0.000
z	0.000	0.000	5.202

<r²> (average value of r²) Å²

<r²>	161.812
(<r²>)^1/2	12.721

	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 C3H8O2 (Methane, dimethoxy-)

using model chemistry: B2PLYP/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

All results from a given calculation for C₃H₈O₂ (Methane, dimethoxy-)