CCCBDB calculation results Page

using model chemistry: B1B95/aug-cc-pVDZ

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 B1B95/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-269.453418
Energy at 298.15K	-269.462758
Nuclear repulsion energy	193.703862

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3038	17.61
2	A₁	3006	2879	64.89
3	A₁	2913	2790	65.12
4	A₁	1516	1452	0.00
5	A₁	1477	1415	6.29
6	A₁	1447	1386	0.26
7	A₁	1275	1221	14.62
8	A₁	1182	1132	17.07
9	A₁	1055	1010	48.84
10	A₁	483	463	1.63
11	A₁	216	207	1.91
12	A₂	3063	2934	0.00
13	A₂	1462	1400	0.00
14	A₂	1238	1186	0.00
15	A₂	1162	1113	0.00
16	A₂	207	199	0.00
17	A₂	64	62	0.00
18	B₁	3063	2934	107.74
19	B₁	2941	2817	109.25
20	B₁	1463	1401	17.14
21	B₁	1181	1132	17.71
22	B₁	1132	1084	4.23
23	B₁	212	203	5.10
24	B₁	83	79	0.45
25	B₂	3171	3038	22.38
26	B₂	3004	2878	71.40
27	B₂	1487	1424	0.00
28	B₂	1464	1402	33.50
29	B₂	1414	1354	42.16
30	B₂	1228	1177	330.94
31	B₂	1171	1122	123.27
32	B₂	1034	991	2.14
33	B₂	424	406	2.59

Unscaled Zero Point Vibrational Energy (zpe) 24703.7 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 23663.7 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 B1B95/aug-cc-pVDZ

A	B	C
0.80742	0.07824	0.07439

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.305
H2	-0.901	0.000	0.955
H3	0.901	0.000	0.955
O4	0.000	1.110	-0.528
O5	0.000	-1.110	-0.528
C6	0.000	2.312	0.201
C7	0.000	-2.312	0.201
H8	0.000	3.128	-0.525
H9	0.000	-3.128	-0.525
H10	-0.895	2.398	0.838
H11	0.895	2.398	0.838
H12	0.895	-2.398	0.838
H13	-0.895	-2.398	0.838

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1110	1.1110	1.3884	1.3884	2.3143	2.3143	3.2361	3.2361	2.6141	2.6141	2.6141	2.6141
H2	1.1110		1.8026	2.0604	2.0604	2.5934	2.5934	3.5757	3.5757	2.4007	2.9983	2.9983	2.4007
H3	1.1110	1.8026		2.0604	2.0604	2.5934	2.5934	3.5757	3.5757	2.9983	2.4007	2.4007	2.9983
O4	1.3884	2.0604	2.0604		2.2204	1.4057	3.4990	2.0176	4.2379	2.0796	2.0796	3.8695	3.8695
O5	1.3884	2.0604	2.0604	2.2204		3.4990	1.4057	4.2379	2.0176	3.8695	3.8695	2.0796	2.0796
C6	2.3143	2.5934	2.5934	1.4057	3.4990		4.6239	1.0921	5.4879	1.1017	1.1017	4.8361	4.8361
C7	2.3143	2.5934	2.5934	3.4990	1.4057	4.6239		5.4879	1.0921	4.8361	4.8361	1.1017	1.1017
H8	3.2361	3.5757	3.5757	2.0176	4.2379	1.0921	5.4879		6.2555	1.7863	1.7863	5.7610	5.7610
H9	3.2361	3.5757	3.5757	4.2379	2.0176	5.4879	1.0921	6.2555		5.7610	5.7610	1.7863	1.7863
H10	2.6141	2.4007	2.9983	2.0796	3.8695	1.1017	4.8361	1.7863	5.7610		1.7899	5.1187	4.7956
H11	2.6141	2.9983	2.4007	2.0796	3.8695	1.1017	4.8361	1.7863	5.7610	1.7899		4.7956	5.1187
H12	2.6141	2.9983	2.4007	3.8695	2.0796	4.8361	1.1017	5.7610	1.7863	5.1187	4.7956		1.7899
H13	2.6141	2.4007	2.9983	3.8695	2.0796	4.8361	1.1017	5.7610	1.7863	4.7956	5.1187	1.7899

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	111.842	C1	O5	C7	111.842
H2	C1	H3	108.441	H2	C1	O4	110.555
H2	C1	O5	110.555	H3	C1	O4	110.555
H3	C1	O5	110.555	O4	C1	O5	106.186
O4	C6	H8	107.080	O4	C6	H10	111.498
O4	C6	H11	111.498	O5	C7	H9	107.080
O5	C7	H12	111.498	O5	C7	H13	111.498
H8	C6	H10	109.029	H8	C6	H11	109.029
H9	C7	H12	109.029	H9	C7	H13	109.029
H10	C6	H11	108.648	H12	C7	H13	108.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.378
2	H	-0.387
3	H	-0.387
4	O	-0.547
5	O	-0.547
6	C	0.866
7	C	0.866
8	H	-0.381
9	H	-0.381
10	H	-0.120
11	H	-0.120
12	H	-0.120
13	H	-0.120

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

	x	y	z	Total
	0.000	0.000	2.375	2.375
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.956	0.000	0.000
y	0.000	-25.455	0.000
z	0.000	0.000	-33.938

Traceless
	x	y	z
x	-2.260	0.000	0.000
y	0.000	7.492	0.000
z	0.000	0.000	-5.232

Polar
3z²-r²	-10.465
x²-y²	-6.501
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	6.680	0.000	0.000
y	0.000	9.426	0.000
z	0.000	0.000	6.839

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

	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: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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