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	-60.472931
Energy at 298.15K	-60.485153
Nuclear repulsion energy	151.006855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3042	28.14
2	A	3110	3031	3.46
3	A	3053	2976	136.98
4	A	3020	2943	18.29
5	A	2961	2885	136.98
6	A	2914	2839	65.55
7	A	1525	1486	12.87
8	A	1504	1466	3.33
9	A	1499	1461	7.18
10	A	1477	1439	5.10
11	A	1435	1398	27.60
12	A	1360	1325	35.92
13	A	1218	1187	14.07
14	A	1154	1125	61.24
15	A	1141	1112	3.12
16	A	1087	1059	91.46
17	A	1016	990	33.95
18	A	804	784	17.65
19	A	536	522	2.94
20	A	497	484	9.19
21	A	247	240	7.63
22	A	213	208	3.46
23	A	114	111	2.75
24	A	3118	3039	33.50
25	A	3107	3028	80.65
26	A	3042	2964	3.98
27	A	2952	2877	6.35
28	A	1512	1473	7.20
29	A	1510	1471	1.05
30	A	1492	1454	6.28
31	A	1472	1435	3.84
32	A	1379	1344	26.31
33	A	1184	1154	40.48
34	A	1145	1116	12.92
35	A	1112	1083	55.04
36	A	1038	1012	138.42
37	A	825	804	86.41
38	A	370	361	0.74
39	A	322	313	2.36
40	A	190	185	0.47
41	A	126	122	1.60

Atom	x (Å)	y (Å)	z (Å)
O1	0.304	0.178	1.220
O2	0.304	0.178	-1.220
C3	0.304	-1.211	1.681
C4	0.304	-1.211	-1.681
C5	-0.432	0.483	0.000
C6	-0.669	1.995	0.000
H7	-0.690	-1.673	1.558
H8	-0.690	-1.673	-1.558
H9	0.557	-1.180	2.745
H10	0.557	-1.180	-2.745
H11	1.056	-1.812	1.152
H12	1.056	-1.812	-1.152
H13	-1.374	-0.103	0.000
H14	0.299	2.506	0.000
H15	-1.226	2.288	-0.896
H16	-1.226	2.288	0.896

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.4409	1.4634	3.2169	1.4577	2.3953	2.1274	3.4827	2.0570	4.1990	2.1283	3.1861	2.0936	2.6292	3.3574	2.6266
O2	2.4409		3.2169	1.4634	1.4577	2.3953	3.4827	2.1274	4.1990	2.0570	3.1861	2.1283	2.0936	2.6292	2.6266	3.3574
C3	1.4634	3.2169		3.3623	2.4979	3.7485	1.1029	3.4192	1.0938	4.4334	1.0984	2.9916	2.6209	4.0802	4.6070	3.8989
C4	3.2169	1.4634	3.3623		2.4979	3.7485	3.4192	1.1029	4.4334	1.0938	2.9916	1.0984	2.6209	4.0802	3.8989	4.6070
C5	1.4577	1.4577	2.4979	2.4979		1.5299	2.6721	2.6721	3.3584	3.3584	2.9680	2.9680	1.1092	2.1513	2.1654	2.1654
C6	2.3953	2.3953	3.7485	3.7485	1.5299		3.9845	3.9845	4.3721	4.3721	4.3351	4.3351	2.2131	1.0948	1.0950	1.0950
H7	2.1274	3.4827	1.1029	3.4192	2.6721	3.9845		3.1152	1.7907	4.5065	1.7977	3.2259	2.3145	4.5683	4.6893	4.0508
H8	3.4827	2.1274	3.4192	1.1029	2.6721	3.9845	3.1152		4.5065	1.7907	3.2259	1.7977	2.3145	4.5683	4.0508	4.6893
H9	2.0570	4.1990	1.0938	4.4334	3.3584	4.3721	1.7907	4.5065		5.4899	1.7855	3.9788	3.5243	4.6035	5.3346	4.3154
H10	4.1990	2.0570	4.4334	1.0938	3.3584	4.3721	4.5065	1.7907	5.4899		3.9788	1.7855	3.5243	4.6035	4.3154	5.3346
H11	2.1283	3.1861	1.0984	2.9916	2.9680	4.3351	1.7977	3.2259	1.7855	3.9788		2.3030	3.1857	4.5333	5.1193	4.6991
H12	3.1861	2.1283	2.9916	1.0984	2.9680	4.3351	3.2259	1.7977	3.9788	1.7855	2.3030		3.1857	4.5333	4.6991	5.1193
H13	2.0936	2.0936	2.6209	2.6209	1.1092	2.2131	2.3145	2.3145	3.5243	3.5243	3.1857	3.1857		3.0997	2.5572	2.5572
H14	2.6292	2.6292	4.0802	4.0802	2.1513	1.0948	4.5683	4.5683	4.6035	4.6035	4.5333	4.5333	3.0997		1.7824	1.7824
H15	3.3574	2.6266	4.6070	3.8989	2.1654	1.0950	4.6893	4.0508	5.3346	4.3154	5.1193	4.6991	2.5572	1.7824		1.7915
H16	2.6266	3.3574	3.8989	4.6070	2.1654	1.0950	4.0508	4.6893	4.3154	5.3346	4.6991	5.1193	2.5572	1.7824	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	111.205	O1	C3	H9	106.205
O1	C3	H11	111.566	O1	C5	O2	113.703
O1	C5	C6	106.572	O1	C5	H13	108.537
O2	C4	H8	111.205	O2	C4	H10	106.205
O2	C4	H12	111.566	O2	C5	C6	106.572
O2	C5	H13	108.537	C3	O1	C5	117.550
C4	O2	C5	117.550	C5	C6	H14	108.968
C5	C6	H15	110.060	C5	C6	H16	110.060
C6	C5	H13	113.009	H7	C3	H9	109.202
H7	C3	H11	109.503	H8	C4	H10	109.202
H8	C4	H12	109.503	H9	C3	H11	109.068
H10	C4	H12	109.068	H14	C6	H15	108.972
H14	C6	H16	108.972	H15	C6	H16	109.780

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

using model chemistry: B3LYP/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

Number	Element	Mulliken
1	O	-0.243
2	O	-0.243
3	C	-0.287
4	C	-0.287
5	C	0.058
6	C	-0.447
7	H	0.127
8	H	0.127
9	H	0.172
10	H	0.172
11	H	0.145
12	H	0.145
13	H	0.093
14	H	0.172
15	H	0.148
16	H	0.148

	x	y	z	Total
	-1.490	-2.472	0.000	2.887
CHELPG
AIM
ESP

	x	y	z
x	7.379	-0.543	0.000
y	-0.543	8.898	0.000
z	0.000	0.000	8.911

<r²>	161.959
(<r²>)^1/2	12.726

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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