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	-308.103273
Energy at 298.15K	-308.115808
HF Energy	-307.050086
Nuclear repulsion energy	267.359780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3030	36.64
2	A	3197	3027	4.50
3	A	3113	2949	102.93
4	A	3092	2928	4.23
5	A	3043	2882	54.80
6	A	2969	2812	63.92
7	A	1557	1475	6.40
8	A	1548	1466	5.39
9	A	1528	1447	16.99
10	A	1515	1435	4.07
11	A	1443	1366	67.99
12	A	1405	1331	10.05
13	A	1288	1220	20.88
14	A	1209	1145	14.65
15	A	1191	1128	25.47
16	A	1160	1099	3.40
17	A	1105	1047	49.50
18	A	868	822	7.15
19	A	546	517	8.25
20	A	455	431	12.08
21	A	264	250	2.82
22	A	192	182	2.55
23	A	51	48	4.07
24	A	3199	3030	16.33
25	A	3181	3013	29.84
26	A	3112	2947	13.25
27	A	3042	2881	55.92
28	A	1558	1475	11.67
29	A	1537	1455	0.44
30	A	1523	1443	5.01
31	A	1514	1434	0.04
32	A	1428	1353	61.23
33	A	1245	1179	147.04
34	A	1206	1142	4.55
35	A	1190	1127	225.51
36	A	1104	1045	36.00
37	A	940	890	5.52
38	A	484	458	2.08
39	A	362	342	1.23
40	A	250	237	0.01
41	A	219	208	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	-0.461	-0.525	1.106
O2	-0.461	-0.525	-1.106
C3	-0.461	0.257	2.282
C4	-0.461	0.257	-2.282
C5	0.082	0.145	0.000
C6	1.600	0.071	0.000
H7	0.551	0.480	2.638
H8	0.551	0.480	-2.638
H9	-0.976	-0.330	3.040
H10	-0.976	-0.330	-3.040
H11	-1.000	1.201	2.132
H12	-1.000	1.201	-2.132
H13	-0.264	1.196	0.000
H14	1.883	-0.982	0.000
H15	2.023	0.556	-0.882
H16	2.023	0.556	0.882

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2119	1.4117	3.4765	1.4023	2.4134	2.0935	4.0067	2.0109	4.1823	2.0791	3.7086	2.0558	2.6321	3.3602	2.7182
O2	2.2119		3.4765	1.4117	1.4023	2.4134	4.0067	2.0935	4.1823	2.0109	3.7086	2.0791	2.0558	2.6321	2.7182	3.3602
C3	1.4117	3.4765		4.5630	2.3479	3.0797	1.0959	5.0277	1.0885	5.3784	1.0976	4.5454	2.4754	3.4979	4.0332	2.8666
C4	3.4765	1.4117	4.5630		2.3479	3.0797	5.0277	1.0959	5.3784	1.0885	4.5454	1.0976	2.4754	3.4979	2.8666	4.0332
C5	1.4023	1.4023	2.3479	2.3479		1.5193	2.7006	2.7006	3.2536	3.2536	2.6136	2.6136	1.1071	2.1248	2.1713	2.1713
C6	2.4134	2.4134	3.0797	3.0797	1.5193		2.8683	2.8683	4.0045	4.0045	3.5463	3.5463	2.1764	1.0911	1.0919	1.0919
H7	2.0935	4.0067	1.0959	5.0277	2.7006	2.8683		5.2765	1.7748	5.9355	1.7832	5.0673	2.8524	3.2977	3.8164	2.2928
H8	4.0067	2.0935	5.0277	1.0959	2.7006	2.8683	5.2765		5.9355	1.7748	5.0673	1.7832	2.8524	3.2977	2.2928	3.8164
H9	2.0109	4.1823	1.0885	5.3784	3.2536	4.0045	1.7748	5.9355		6.0799	1.7802	5.3938	3.4755	4.2241	5.0161	3.7994
H10	4.1823	2.0109	5.3784	1.0885	3.2536	4.0045	5.9355	1.7748	6.0799		5.3938	1.7802	3.4755	4.2241	3.7994	5.0161
H11	2.0791	3.7086	1.0976	4.5454	2.6136	3.5463	1.7832	5.0673	1.7802	5.3938		4.2639	2.2554	4.1980	4.3169	3.3337
H12	3.7086	2.0791	4.5454	1.0976	2.6136	3.5463	5.0673	1.7832	5.3938	1.7802	4.2639		2.2554	4.1980	3.3337	4.3169
H13	2.0558	2.0558	2.4754	2.4754	1.1071	2.1764	2.8524	2.8524	3.4755	3.4755	2.2554	2.2554		3.0587	2.5330	2.5330
H14	2.6321	2.6321	3.4979	3.4979	2.1248	1.0911	3.2977	3.2977	4.2241	4.2241	4.1980	4.1980	3.0587		1.7786	1.7786
H15	3.3602	2.7182	4.0332	2.8666	2.1713	1.0919	3.8164	2.2928	5.0161	3.7994	4.3169	3.3337	2.5330	1.7786		1.7641
H16	2.7182	3.3602	2.8666	4.0332	2.1713	1.0919	2.2928	3.8164	3.7994	5.0161	3.3337	4.3169	2.5330	1.7786	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.593	O1	C3	H9	106.366
O1	C3	H11	111.285	O1	C5	O2	104.124
O1	C5	C6	111.324	O1	C5	H13	109.451
O2	C4	H8	112.593	O2	C4	H10	106.366
O2	C4	H12	111.285	O2	C5	C6	111.324
O2	C5	H13	109.451	C3	O1	C5	113.093
C4	O2	C5	113.093	C5	C6	H14	107.845
C5	C6	H15	111.464	C5	C6	H16	111.464
C6	C5	H13	110.944	H7	C3	H9	108.680
H7	C3	H11	108.768	H8	C4	H10	108.680
H8	C4	H12	108.768	H9	C3	H11	109.049
H10	C4	H12	109.049	H14	C6	H15	109.129
H14	C6	H16	109.129	H15	C6	H16	107.770

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

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 (1,1-Dimethoxyethane)

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

States and conformations

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