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	-59.524513
Energy at 298.15K	-59.536582
HF Energy	-58.980587
Nuclear repulsion energy	147.894997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3078	56.97
2	A	3166	3059	27.10
3	A	3106	3001	163.00
4	A	3038	2935	26.34
5	A	3011	2910	86.48
6	A	2981	2880	69.96
7	A	1528	1476	3.47
8	A	1519	1468	4.62
9	A	1511	1460	13.27
10	A	1484	1434	1.05
11	A	1441	1392	24.91
12	A	1385	1338	34.37
13	A	1216	1175	4.29
14	A	1159	1120	40.98
15	A	1142	1103	0.91
16	A	1080	1043	22.37
17	A	1009	975	24.06
18	A	827	799	8.20
19	A	507	490	13.47
20	A	406	392	17.30
21	A	242	234	4.52
22	A	167	162	1.12
23	A	31	30	8.92
24	A	3185	3078	29.40
25	A	3135	3029	67.26
26	A	3104	2999	14.67
27	A	3009	2908	77.43
28	A	1526	1475	12.75
29	A	1513	1462	0.05
30	A	1506	1455	0.03
31	A	1485	1435	0.24
32	A	1401	1354	61.38
33	A	1177	1137	57.43
34	A	1140	1101	2.00
35	A	1124	1086	119.96
36	A	1024	990	150.16
37	A	849	820	6.97
38	A	435	420	2.77
39	A	331	320	2.32
40	A	232	224	0.24
41	A	182	176	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.514	-0.463	1.167
O2	-0.514	-0.463	-1.167
C3	-0.514	0.443	2.345
C4	-0.514	0.443	-2.345
C5	0.197	0.092	0.000
C6	1.689	-0.359	0.000
H7	0.517	0.620	2.724
H8	0.517	0.620	-2.724
H9	-1.108	-0.087	3.109
H10	-1.108	-0.087	-3.109
H11	-0.993	1.415	2.092
H12	-0.993	1.415	-2.092
H13	0.094	1.208	0.000
H14	1.711	-1.467	0.000
H15	2.216	0.020	-0.903
H16	2.216	0.020	0.903

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.3334	1.4862	3.6264	1.4749	2.4952	2.1586	4.1677	2.0655	4.3330	2.1475	3.7913	2.1260	2.7057	3.4595	2.7845
O2	2.3334		3.6264	1.4862	1.4749	2.4952	4.1677	2.1586	4.3330	2.0655	3.7913	2.1475	2.1260	2.7057	2.7845	3.4595
C3	1.4862	3.6264		4.6894	2.4752	3.3158	1.1124	5.1751	1.1036	5.5114	1.1127	4.5670	2.5398	3.7546	4.2637	3.1157
C4	3.6264	1.4862	4.6894		2.4752	3.3158	5.1751	1.1124	5.5114	1.1036	4.5670	1.1127	2.5398	3.7546	3.1157	4.2637
C5	1.4749	1.4749	2.4752	2.4752		1.5586	2.7927	2.7927	3.3766	3.3766	2.7464	2.7464	1.1200	2.1732	2.2124	2.2124
C6	2.4952	2.4952	3.3158	3.3158	1.5586		3.1226	3.1226	4.1909	4.1909	3.8364	3.8364	2.2358	1.1083	1.1119	1.1119
H7	2.1586	4.1677	1.1124	5.1751	2.7927	3.1226		5.4472	1.8136	6.0957	1.8198	5.1089	2.8182	3.6332	4.0497	2.5612
H8	4.1677	2.1586	5.1751	1.1124	2.7927	3.1226	5.4472		6.0957	1.8136	5.1089	1.8198	2.8182	3.6332	2.5612	4.0497
H9	2.0655	4.3330	1.1036	5.5114	3.3766	4.1909	1.8136	6.0957		6.2176	1.8173	5.4143	3.5755	4.4180	5.2112	3.9905
H10	4.3330	2.0655	5.5114	1.1036	3.3766	4.1909	6.0957	1.8136	6.2176		5.4143	1.8173	3.5755	4.4180	3.9905	5.2112
H11	2.1475	3.7913	1.1127	4.5670	2.7464	3.8364	1.8198	5.1089	1.8173	5.4143		4.1837	2.3665	4.4716	4.6060	3.6955
H12	3.7913	2.1475	4.5670	1.1127	2.7464	3.8364	5.1089	1.8198	5.4143	1.8173	4.1837		2.3665	4.4716	3.6955	4.6060
H13	2.1260	2.1260	2.5398	2.5398	1.1200	2.2358	2.8182	2.8182	3.5755	3.5755	2.3665	2.3665		3.1254	2.5942	2.5942
H14	2.7057	2.7057	3.7546	3.7546	2.1732	1.1083	3.6332	3.6332	4.4180	4.4180	4.4716	4.4716	3.1254		1.8112	1.8112
H15	3.4595	2.7845	4.2637	3.1157	2.2124	1.1119	4.0497	2.5612	5.2112	3.9905	4.6060	3.6955	2.5942	1.8112		1.8065
H16	2.7845	3.4595	3.1157	4.2637	2.2124	1.1119	2.5612	4.0497	3.9905	5.2112	3.6955	4.6060	2.5942	1.8112	1.8065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	111.531	O1	C3	H9	104.837
O1	C3	H11	110.626	O1	C5	O2	104.566
O1	C5	C6	110.652	O1	C5	H13	109.275
O2	C4	H8	111.531	O2	C4	H10	104.837
O2	C4	H12	110.626	O2	C5	C6	110.652
O2	C5	H13	109.275	C3	O1	C5	113.425
C4	O2	C5	113.425	C5	C6	H14	107.964
C5	C6	H15	110.775	C5	C6	H16	110.775
C6	C5	H13	112.137	H7	C3	H9	109.852
H7	C3	H11	109.739	H8	C4	H10	109.852
H8	C4	H12	109.739	H9	C3	H11	110.163
H10	C4	H12	110.163	H14	C6	H15	109.327
H14	C6	H16	109.327	H15	C6	H16	108.649

All results from a given calculation for C₄H₁₀O₂ (1,1-Dimethoxyethane)

using model chemistry: MP2/CEP-31G

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 (1,1-Dimethoxyethane)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,1-Dimethoxyethane)