CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-308.095237
Energy at 298.15K	-308.106993
HF Energy	-307.046918
Nuclear repulsion energy	253.558062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3195	3026	0.00
2	A_g	3040	2879	0.00
3	A_g	3033	2872	0.00
4	A_g	1569	1486	0.00
5	A_g	1550	1468	0.00
6	A_g	1524	1443	0.00
7	A_g	1484	1406	0.00
8	A_g	1271	1204	0.00
9	A_g	1201	1138	0.00
10	A_g	1120	1060	0.00
11	A_g	1050	994	0.00
12	A_g	408	387	0.00
13	A_g	344	326	0.00
14	A_u	3104	2940	17.32
15	A_u	3099	2935	210.02
16	A_u	1530	1449	17.21
17	A_u	1268	1201	12.83
18	A_u	1206	1142	3.38
19	A_u	861	815	0.88
20	A_u	254	240	10.39
21	A_u	105	99	6.45
22	A_u	70	67	4.88
23	B_g	3103	2939	0.00
24	B_g	3076	2913	0.00
25	B_g	1530	1449	0.00
26	B_g	1329	1259	0.00
27	B_g	1221	1157	0.00
28	B_g	1182	1120	0.00
29	B_g	234	222	0.00
30	B_g	122	116	0.00
31	B_u	3195	3026	55.19
32	B_u	3042	2881	130.88
33	B_u	3033	2873	75.20
34	B_u	1575	1492	3.53
35	B_u	1551	1469	26.63
36	B_u	1517	1437	1.52
37	B_u	1392	1318	19.55
38	B_u	1252	1186	139.65
39	B_u	1196	1132	214.84
40	B_u	998	945	64.56
41	B_u	522	495	4.02
42	B_u	150	142	4.60

Atom	x (Å)	y (Å)	z (Å)
O1	1.345	1.177	0.000
O2	-1.345	-1.177	0.000
C3	-1.440	-2.584	0.000
C4	1.440	2.584	0.000
C5	0.000	0.756	0.000
C6	0.000	-0.756	0.000
H7	2.501	2.833	0.000
H8	-2.501	-2.833	0.000
H9	-0.968	-3.016	0.891
H10	-0.968	-3.016	-0.891
H11	0.968	3.016	0.891
H12	0.968	3.016	-0.891
H13	-0.530	1.124	0.890
H14	-0.530	1.124	-0.890
H15	0.530	-1.124	0.890
H16	0.530	-1.124	-0.890

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.5751	4.6801	1.4098	1.4097	2.3550	2.0187	5.5559	4.8710	4.8710	2.0782	2.0782	2.0766	2.0766	2.5984	2.5984
O2	3.5751		1.4098	4.6801	2.3550	1.4097	5.5559	2.0187	2.0782	2.0782	4.8710	4.8710	2.5984	2.5984	2.0766	2.0766
C3	4.6801	1.4098		5.9161	3.6369	2.3272	6.6983	1.0889	1.0975	1.0975	6.1604	6.1604	3.9203	3.9203	2.6086	2.6086
C4	1.4098	4.6801	5.9161		2.3272	3.6369	1.0889	6.6983	6.1604	6.1604	1.0975	1.0975	2.6086	2.6086	3.9203	3.9203
C5	1.4097	2.3550	3.6369	2.3272		1.5116	3.2505	4.3737	3.9947	3.9947	2.6153	2.6153	1.0993	1.0993	2.1465	2.1465
C6	2.3550	1.4097	2.3272	3.6369	1.5116		4.3737	3.2505	2.6153	2.6153	3.9947	3.9947	2.1465	2.1465	1.0993	1.0993
H7	2.0187	5.5559	6.6983	1.0889	3.2505	4.3737		7.5567	6.8578	6.8578	1.7825	1.7825	3.5910	3.5910	4.5089	4.5089
H8	5.5559	2.0187	1.0889	6.6983	4.3737	3.2505	7.5567		1.7825	1.7825	6.8578	6.8578	4.5089	4.5089	3.5910	3.5910
H9	4.8710	2.0782	1.0975	6.1604	3.9947	2.6153	6.8578	1.7825		1.7824	6.3351	6.5810	4.1634	4.5283	2.4131	2.9991
H10	4.8710	2.0782	1.0975	6.1604	3.9947	2.6153	6.8578	1.7825	1.7824		6.5810	6.3351	4.5283	4.1634	2.9991	2.4131
H11	2.0782	4.8710	6.1604	1.0975	2.6153	3.9947	1.7825	6.8578	6.3351	6.5810		1.7824	2.4131	2.9991	4.1634	4.5283
H12	2.0782	4.8710	6.1604	1.0975	2.6153	3.9947	1.7825	6.8578	6.5810	6.3351	1.7824		2.9991	2.4131	4.5283	4.1634
H13	2.0766	2.5984	3.9203	2.6086	1.0993	2.1465	3.5910	4.5089	4.1634	4.5283	2.4131	2.9991		1.7794	2.4860	3.0572
H14	2.0766	2.5984	3.9203	2.6086	1.0993	2.1465	3.5910	4.5089	4.5283	4.1634	2.9991	2.4131	1.7794		3.0572	2.4860
H15	2.5984	2.0766	2.6086	3.9203	2.1465	1.0993	4.5089	3.5910	2.4131	2.9991	4.1634	4.5283	2.4860	3.0572		1.7794
H16	2.5984	2.0766	2.6086	3.9203	2.1465	1.0993	4.5089	3.5910	2.9991	2.4131	4.5283	4.1634	3.0572	2.4860	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	107.081	O1	C4	H11	111.347
O1	C4	H12	111.347	O1	C5	C6	107.385
O1	C5	H13	111.109	O1	C5	H14	111.109
O2	C3	H8	107.081	O2	C3	H9	111.347
O2	C3	H10	111.347	O2	C6	C5	107.385
O2	C6	H15	111.109	O2	C6	H16	111.109
C3	O2	C6	111.254	C4	O1	C5	111.254
C5	C6	H15	109.582	C5	C6	H16	109.582
C6	C5	H13	109.582	C6	C5	H14	109.582
H7	C4	H11	109.219	H7	C4	H12	109.219
H8	C3	H9	109.219	H8	C3	H10	109.219
H9	C3	H10	108.584	H11	C4	H12	108.584
H13	C5	H14	108.064	H15	C6	H16	108.064

All results from a given calculation for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

	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 C4H10O2 (Ethane, 1,2-dimethoxy-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-)