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	-308.862229
Energy at 298.15K	-308.873768
Nuclear repulsion energy	265.779636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3021	22.87
2	A	3140	3015	28.83
3	A	3061	2939	22.82
4	A	3041	2920	106.48
5	A	2996	2877	64.65
6	A	2916	2801	63.56
7	A	1541	1480	2.24
8	A	1534	1473	1.83
9	A	1513	1453	9.95
10	A	1501	1442	2.64
11	A	1436	1379	43.28
12	A	1398	1342	19.36
13	A	1268	1218	21.88
14	A	1194	1147	13.05
15	A	1174	1128	29.06
16	A	1143	1098	5.70
17	A	1075	1032	53.05
18	A	852	819	7.28
19	A	536	515	7.04
20	A	444	427	11.02
21	A	254	244	2.76
22	A	182	175	1.65
23	A	61	59	4.27
24	A	3140	3015	25.38
25	A	3123	2999	38.79
26	A	3040	2920	16.58
27	A	2994	2875	61.96
28	A	1542	1481	9.69
29	A	1521	1461	0.03
30	A	1516	1456	3.83
31	A	1502	1443	0.01
32	A	1414	1358	71.69
33	A	1223	1174	103.14
34	A	1190	1143	5.52
35	A	1169	1122	303.41
36	A	1094	1050	46.66
37	A	919	883	9.66
38	A	468	450	2.11
39	A	348	334	1.17
40	A	243	233	0.04
41	A	205	197	0.03
42	A	48	46	0.08

Atom	x (Å)	y (Å)	z (Å)
O1	-0.474	-0.498	1.112
O2	-0.474	-0.498	-1.112
C3	-0.474	0.269	2.299
C4	-0.474	0.269	-2.299
C5	0.103	0.145	0.000
C6	1.625	-0.000	0.000
H7	0.540	0.463	2.680
H8	0.540	0.463	-2.680
H9	-1.019	-0.313	3.046
H10	-1.019	-0.313	-3.046
H11	-0.984	1.236	2.158
H12	-0.984	1.236	-2.158
H13	-0.184	1.216	0.000
H14	1.879	-1.064	0.000
H15	2.067	0.471	-0.884
H16	2.067	0.471	0.884

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2248	1.4121	3.4959	1.4084	2.4269	2.0995	4.0412	2.0176	4.1981	2.0875	3.7364	2.0631	2.6636	3.3741	2.7293
O2	2.2248		3.4959	1.4121	1.4084	2.4269	4.0412	2.0995	4.1981	2.0176	3.7364	2.0875	2.0631	2.6636	2.7293	3.3741
C3	1.4121	3.4959		4.5970	2.3732	3.1241	1.1008	5.0841	1.0928	5.4037	1.1019	4.5888	2.5027	3.5491	4.0782	2.9154
C4	3.4959	1.4121	4.5970		2.3732	3.1241	5.0841	1.1008	5.4037	1.0928	4.5888	1.1019	2.5027	3.5491	2.9154	4.0782
C5	1.4084	1.4084	2.3732	2.3732		1.5283	2.7336	2.7336	3.2785	3.2785	2.6513	2.6513	1.1088	2.1481	2.1786	2.1786
C6	2.4269	2.4269	3.1241	3.1241	1.5283		2.9277	2.9277	4.0456	4.0456	3.6039	3.6039	2.1797	1.0940	1.0955	1.0955
H7	2.0995	4.0412	1.1008	5.0841	2.7336	2.9277		5.3593	1.7800	5.9848	1.7862	5.1307	2.8761	3.3623	3.8775	2.3569
H8	4.0412	2.0995	5.0841	1.1008	2.7336	2.9277	5.3593		5.9848	1.7800	5.1307	1.7862	2.8761	3.3623	2.3569	3.8775
H9	2.0176	4.1981	1.0928	5.4037	3.2785	4.0456	1.7800	5.9848		6.0921	1.7852	5.4299	3.5088	4.2712	5.0588	3.8490
H10	4.1981	2.0176	5.4037	1.0928	3.2785	4.0456	5.9848	1.7800	6.0921		5.4299	1.7852	3.5088	4.2712	3.8490	5.0588
H11	2.0875	3.7364	1.1019	4.5888	2.6513	3.6039	1.7862	5.1307	1.7852	5.4299		4.3165	2.3015	4.2593	4.3762	3.3935
H12	3.7364	2.0875	4.5888	1.1019	2.6513	3.6039	5.1307	1.7862	5.4299	1.7852	4.3165		2.3015	4.2593	3.3935	4.3762
H13	2.0631	2.0631	2.5027	2.5027	1.1088	2.1797	2.8761	2.8761	3.5088	3.5088	2.3015	2.3015		3.0749	2.5313	2.5313
H14	2.6636	2.6636	3.5491	3.5491	2.1481	1.0940	3.3623	3.3623	4.2712	4.2712	4.2593	4.2593	3.0749		1.7817	1.7817
H15	3.3741	2.7293	4.0782	2.9154	2.1786	1.0955	3.8775	2.3569	5.0588	3.8490	4.3762	3.3935	2.5313	1.7817		1.7690
H16	2.7293	3.3741	2.9154	4.0782	2.1786	1.0955	2.3569	3.8775	3.8490	5.0588	3.3935	4.3762	2.5313	1.7817	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.746	O1	C3	H9	106.610
O1	C3	H11	111.669	O1	C5	O2	104.343
O1	C5	C6	111.399	O1	C5	H13	109.517
O2	C4	H8	112.746	O2	C4	H10	106.610
O2	C4	H12	111.669	O2	C5	C6	111.399
O2	C5	H13	109.517	C3	O1	C5	114.577
C4	O2	C5	114.577	C5	C6	H14	108.880
C5	C6	H15	111.191	C5	C6	H16	111.191
C6	C5	H13	110.486	H7	C3	H9	108.476
H7	C3	H11	108.369	H8	C4	H10	108.476
H8	C4	H12	108.369	H9	C3	H11	108.858
H10	C4	H12	108.858	H14	C6	H15	108.923
H14	C6	H16	108.923	H15	C6	H16	107.680

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

using model chemistry: B3LYP/6-31G*

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

Number	Element	Mulliken	CHELPG	ESP
1	O	-0.455	-0.431	-0.391
2	O	-0.455	-0.431	-0.391
3	C	-0.203	0.114	-0.006
4	C	-0.203	0.114	-0.006
5	C	0.385	0.633	0.583
6	C	-0.472	-0.389	-0.488
7	H	0.133	0.006	0.038
8	H	0.133	0.006	0.038
9	H	0.164	0.062	0.096
10	H	0.164	0.062	0.096
11	H	0.132	0.002	0.031
12	H	0.132	0.002	0.031
13	H	0.088	-0.041	-0.013
14	H	0.169	0.121	0.153
15	H	0.143	0.085	0.115
16	H	0.143	0.085	0.115

	x	y	z	Total
	0.917	2.165	0.000	2.352
CHELPG	0.939	2.182	0.000	2.375
AIM
ESP	0.928	2.174	0.000	2.364

	x	y	z
x	7.094	-0.118	0.000
y	-0.118	6.540	0.000
z	0.000	0.000	9.190

<r²>	200.419
(<r²>)^1/2	14.157

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

using model chemistry: B3LYP/6-31G*

States and conformations

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