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	-59.597385
Energy at 298.15K	-59.608649
HF Energy	-58.996288
Nuclear repulsion energy	141.468954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3128	3053	0.00
2	A_g	2966	2895	0.00
3	A_g	2945	2874	0.00
4	A_g	1542	1505	0.00
5	A_g	1529	1492	0.00
6	A_g	1488	1452	0.00
7	A_g	1448	1413	0.00
8	A_g	1207	1178	0.00
9	A_g	1118	1091	0.00
10	A_g	1044	1019	0.00
11	A_g	926	903	0.00
12	A_g	368	359	0.00
13	A_g	308	300	0.00
14	A_u	3051	2978	111.57
15	A_u	3039	2966	144.92
16	A_u	1505	1469	12.08
17	A_u	1189	1160	15.89
18	A_u	1137	1110	2.19
19	A_u	840	820	0.44
20	A_u	207	202	13.58
21	A_u	80	78	8.41
22	A_u	55	53	12.73
23	B_g	3039	2966	0.00
24	B_g	3025	2952	0.00
25	B_g	1506	1469	0.00
26	B_g	1282	1252	0.00
27	B_g	1157	1129	0.00
28	B_g	1126	1099	0.00
29	B_g	193	188	0.00
30	B_g	92	90	0.00
31	B_u	3128	3053	66.90
32	B_u	2966	2895	102.95
33	B_u	2944	2874	128.23
34	B_u	1551	1514	1.64
35	B_u	1529	1493	18.48
36	B_u	1482	1447	4.83
37	B_u	1358	1325	23.39
38	B_u	1183	1155	38.93
39	B_u	1079	1053	250.41
40	B_u	860	839	45.48
41	B_u	476	465	5.96
42	B_u	136	133	7.71

Atom	x (Å)	y (Å)	z (Å)
O1	1.427	1.181	0.000
O2	-1.427	-1.181	0.000
C3	-1.591	-2.652	0.000
C4	1.591	2.652	0.000
C5	0.000	0.771	0.000
C6	0.000	-0.771	0.000
H7	2.673	2.827	0.000
H8	-2.673	-2.827	0.000
H9	-1.133	-3.094	0.904
H10	-1.133	-3.094	-0.904
H11	1.133	3.094	0.904
H12	1.133	3.094	-0.904
H13	-0.508	1.157	0.903
H14	-0.508	1.157	-0.903
H15	0.508	-1.157	0.903
H16	0.508	-1.157	-0.903

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.7038	4.8779	1.4803	1.4844	2.4173	2.0647	5.7330	5.0633	5.0633	2.1361	2.1361	2.1352	2.1352	2.6691	2.6691
O2	3.7038		1.4803	4.8779	2.4173	1.4844	5.7330	2.0647	2.1361	2.1361	5.0633	5.0633	2.6691	2.6691	2.1352	2.1352
C3	4.8779	1.4803		6.1849	3.7742	2.4636	6.9423	1.0964	1.1057	1.1057	6.4222	6.4222	4.0613	4.0613	2.7306	2.7306
C4	1.4803	4.8779	6.1849		2.4636	3.7742	1.0964	6.9423	6.4222	6.4222	1.1057	1.1057	2.7306	2.7306	4.0613	4.0613
C5	1.4844	2.4173	3.7742	2.4636		1.5414	3.3724	4.4818	4.1271	4.1271	2.7379	2.7379	1.1060	1.1060	2.1884	2.1884
C6	2.4173	1.4844	2.4636	3.7742	1.5414		4.4818	3.3724	2.7379	2.7379	4.1271	4.1271	2.1884	2.1884	1.1060	1.1060
H7	2.0647	5.7330	6.9423	1.0964	3.3724	4.4818		7.7809	7.0958	7.0958	1.8062	1.8062	3.7046	3.7046	4.6230	4.6230
H8	5.7330	2.0647	1.0964	6.9423	4.4818	3.3724	7.7809		1.8062	1.8062	7.0958	7.0958	4.6230	4.6230	3.7046	3.7046
H9	5.0633	2.1361	1.1057	6.4222	4.1271	2.7379	7.0958	1.8062		1.8082	6.5888	6.8324	4.2960	4.6607	2.5382	3.1160
H10	5.0633	2.1361	1.1057	6.4222	4.1271	2.7379	7.0958	1.8062	1.8082		6.8324	6.5888	4.6607	4.2960	3.1160	2.5382
H11	2.1361	5.0633	6.4222	1.1057	2.7379	4.1271	1.8062	7.0958	6.5888	6.8324		1.8082	2.5382	3.1160	4.2960	4.6607
H12	2.1361	5.0633	6.4222	1.1057	2.7379	4.1271	1.8062	7.0958	6.8324	6.5888	1.8082		3.1160	2.5382	4.6607	4.2960
H13	2.1352	2.6691	4.0613	2.7306	1.1060	2.1884	3.7046	4.6230	4.2960	4.6607	2.5382	3.1160		1.8069	2.5266	3.1062
H14	2.1352	2.6691	4.0613	2.7306	1.1060	2.1884	3.7046	4.6230	4.6607	4.2960	3.1160	2.5382	1.8069		3.1062	2.5266
H15	2.6691	2.1352	2.7306	4.0613	2.1884	1.1060	4.6230	3.7046	2.5382	3.1160	4.2960	4.6607	2.5266	3.1062		1.8069
H16	2.6691	2.1352	2.7306	4.0613	2.1884	1.1060	4.6230	3.7046	3.1160	2.5382	4.6607	4.2960	3.1062	2.5266	1.8069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	105.536	O1	C4	H11	110.553
O1	C4	H12	110.553	O1	C5	C6	106.033
O1	C5	H13	110.176	O1	C5	H14	110.176
O2	C3	H8	105.536	O2	C3	H9	110.553
O2	C3	H10	110.553	O2	C6	C5	106.033
O2	C6	H15	110.176	O2	C6	H16	110.176
C3	O2	C6	112.400	C4	O1	C5	112.400
C5	C6	H15	110.429	C5	C6	H16	110.429
C6	C5	H13	110.429	C6	C5	H14	110.429
H7	C4	H11	110.212	H7	C4	H12	110.212
H8	C3	H9	110.212	H8	C3	H10	110.212
H9	C3	H10	109.710	H11	C4	H12	109.710
H13	C5	H14	109.552	H15	C6	H16	109.552

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-)