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	-60.034240
Energy at 298.15K	-60.045852
HF Energy	-59.142711
Nuclear repulsion energy	144.973067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3041	0.00
2	A_g	3036	2892	0.00
3	A_g	3026	2883	0.00
4	A_g	1558	1485	0.00
5	A_g	1543	1470	0.00
6	A_g	1511	1440	0.00
7	A_g	1473	1403	0.00
8	A_g	1251	1192	0.00
9	A_g	1173	1118	0.00
10	A_g	1101	1049	0.00
11	A_g	1021	973	0.00
12	A_g	396	377	0.00
13	A_g	337	321	0.00
14	A_u	3109	2962	1.82
15	A_u	3105	2958	235.32
16	A_u	1524	1452	12.32
17	A_u	1238	1180	13.76
18	A_u	1182	1126	3.28
19	A_u	846	806	1.05
20	A_u	243	231	10.84
21	A_u	95	90	5.21
22	A_u	66	63	7.18
23	B_g	3106	2960	0.00
24	B_g	3083	2938	0.00
25	B_g	1524	1452	0.00
26	B_g	1306	1244	0.00
27	B_g	1200	1143	0.00
28	B_g	1165	1110	0.00
29	B_g	225	215	0.00
30	B_g	113	108	0.00
31	B_u	3191	3041	64.76
32	B_u	3037	2894	124.91
33	B_u	3026	2883	105.59
34	B_u	1565	1491	2.31
35	B_u	1543	1470	22.16
36	B_u	1504	1433	5.77
37	B_u	1369	1305	25.30
38	B_u	1229	1171	108.99
39	B_u	1170	1114	258.12
40	B_u	968	922	66.68
41	B_u	512	488	4.10
42	B_u	147	140	5.01

Atom	x (Å)	y (Å)	z (Å)
O1	1.370	1.177	0.000
O2	-1.370	-1.177	0.000
C3	-1.469	-2.604	0.000
C4	1.469	2.604	0.000
C5	0.000	0.763	0.000
C6	0.000	-0.763	0.000
H7	2.534	2.842	0.000
H8	-2.534	-2.842	0.000
H9	-0.995	-3.031	0.896
H10	-0.995	-3.031	-0.896
H11	0.995	3.031	0.896
H12	0.995	3.031	-0.896
H13	-0.522	1.136	0.895
H14	-0.522	1.136	-0.895
H15	0.522	-1.136	0.895
H16	0.522	-1.136	-0.895

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.6118	4.7278	1.4301	1.4308	2.3748	2.0319	5.6030	4.9096	4.9096	2.0928	2.0928	2.0927	2.0927	2.6213	2.6213
O2	3.6118		1.4301	4.7278	2.3748	1.4308	5.6030	2.0319	2.0928	2.0928	4.9096	4.9096	2.6213	2.6213	2.0927	2.0927
C3	4.7278	1.4301		5.9791	3.6733	2.3551	6.7589	1.0918	1.0998	1.0998	6.2151	6.2151	3.9606	3.9606	2.6300	2.6300
C4	1.4301	4.7278	5.9791		2.3551	3.6733	1.0918	6.7589	6.2151	6.2151	1.0998	1.0998	2.6300	2.6300	3.9606	3.9606
C5	1.4308	2.3748	3.6733	2.3551		1.5260	3.2780	4.4067	4.0235	4.0235	2.6339	2.6339	1.1009	1.1009	2.1634	2.1634
C6	2.3748	1.4308	2.3551	3.6733	1.5260		4.4067	3.2780	2.6339	2.6339	4.0235	4.0235	2.1634	2.1634	1.1009	1.1009
H7	2.0319	5.6030	6.7589	1.0918	3.2780	4.4067		7.6157	6.9104	6.9104	1.7909	1.7909	3.6125	3.6125	4.5472	4.5472
H8	5.6030	2.0319	1.0918	6.7589	4.4067	3.2780	7.6157		1.7909	1.7909	6.9104	6.9104	4.5472	4.5472	3.6125	3.6125
H9	4.9096	2.0928	1.0998	6.2151	4.0235	2.6339	6.9104	1.7909		1.7919	6.3806	6.6275	4.1942	4.5605	2.4273	3.0163
H10	4.9096	2.0928	1.0998	6.2151	4.0235	2.6339	6.9104	1.7909	1.7919		6.6275	6.3806	4.5605	4.1942	3.0163	2.4273
H11	2.0928	4.9096	6.2151	1.0998	2.6339	4.0235	1.7909	6.9104	6.3806	6.6275		1.7919	2.4273	3.0163	4.1942	4.5605
H12	2.0928	4.9096	6.2151	1.0998	2.6339	4.0235	1.7909	6.9104	6.6275	6.3806	1.7919		3.0163	2.4273	4.5605	4.1942
H13	2.0927	2.6213	3.9606	2.6300	1.1009	2.1634	3.6125	4.5472	4.1942	4.5605	2.4273	3.0163		1.7893	2.5008	3.0750
H14	2.0927	2.6213	3.9606	2.6300	1.1009	2.1634	3.6125	4.5472	4.5605	4.1942	3.0163	2.4273	1.7893		3.0750	2.5008
H15	2.6213	2.0927	2.6300	3.9606	2.1634	1.1009	4.5472	3.6125	2.4273	3.0163	4.1942	4.5605	2.5008	3.0750		1.7893
H16	2.6213	2.0927	2.6300	3.9606	2.1634	1.1009	4.5472	3.6125	3.0163	2.4273	4.5605	4.1942	3.0750	2.5008	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	106.582	O1	C4	H11	110.955
O1	C4	H12	110.955	O1	C5	C6	106.823
O1	C5	H13	110.826	O1	C5	H14	110.826
O2	C3	H8	106.582	O2	C3	H9	110.955
O2	C3	H10	110.955	O2	C6	C5	106.823
O2	C6	H15	110.826	O2	C6	H16	110.826
C3	O2	C6	110.809	C4	O1	C5	110.809
C5	C6	H15	109.823	C5	C6	H16	109.823
C6	C5	H13	109.823	C6	C5	H14	109.823
H7	C4	H11	109.605	H7	C4	H12	109.605
H8	C3	H9	109.605	H8	C3	H10	109.605
H9	C3	H10	109.102	H11	C4	H12	109.102
H13	C5	H14	108.707	H15	C6	H16	108.707

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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