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	-308.763998
Energy at 298.15K	-308.776211
Nuclear repulsion energy	261.674784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3047	30.02
2	A	3159	3039	12.53
3	A	3067	2951	122.93
4	A	3055	2939	7.90
5	A	3008	2893	54.75
6	A	2940	2828	58.53
7	A	1548	1489	3.52
8	A	1539	1480	5.95
9	A	1526	1468	15.08
10	A	1500	1443	1.69
11	A	1453	1398	20.10
12	A	1395	1342	34.69
13	A	1233	1187	5.97
14	A	1169	1125	16.56
15	A	1159	1115	25.84
16	A	1106	1064	22.18
17	A	1033	993	30.13
18	A	842	810	10.78
19	A	524	505	11.04
20	A	422	406	15.20
21	A	243	234	4.12
22	A	173	166	1.39
23	A	43	41	7.27
24	A	3167	3047	18.48
25	A	3123	3004	37.87
26	A	3065	2949	15.19
27	A	3006	2892	58.18
28	A	1548	1489	15.14
29	A	1531	1473	0.14
30	A	1528	1470	0.22
31	A	1503	1446	1.15
32	A	1406	1353	57.63
33	A	1194	1149	48.22
34	A	1165	1121	8.51
35	A	1145	1102	163.80
36	A	1045	1006	182.42
37	A	875	842	10.08
38	A	450	433	2.87
39	A	337	324	2.09
40	A	239	230	0.23
41	A	186	179	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.493	-0.468	1.138
O2	-0.493	-0.468	-1.138
C3	-0.493	0.343	2.338
C4	-0.493	0.343	-2.338
C5	0.156	0.130	0.000
C6	1.648	-0.179	0.000
H7	0.519	0.496	2.738
H8	0.519	0.496	-2.738
H9	-1.085	-0.209	3.069
H10	-1.085	-0.209	-3.069
H11	-0.958	1.324	2.160
H12	-0.958	1.324	-2.160
H13	-0.030	1.221	0.000
H14	1.781	-1.263	0.000
H15	2.138	0.240	-0.886
H16	2.138	0.240	0.886

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2751	1.4492	3.5693	1.4400	2.4418	2.1245	4.1194	2.0363	4.2555	2.1148	3.7815	2.0880	2.6641	3.3940	2.7362
O2	2.2751		3.5693	1.4492	1.4400	2.4418	4.1194	2.1245	4.2555	2.0363	3.7815	2.1148	2.0880	2.6641	2.7362	3.3940
C3	1.4492	3.5693		4.6766	2.4362	3.2132	1.0987	5.1780	1.0904	5.4673	1.0997	4.6272	2.5400	3.6360	4.1630	3.0070
C4	3.5693	1.4492	4.6766		2.4362	3.2132	5.1780	1.0987	5.4673	1.0904	4.6272	1.0997	2.5400	3.6360	3.0070	4.1630
C5	1.4400	1.4400	2.4362	2.4362		1.5232	2.7855	2.7855	3.3275	3.3275	2.7078	2.7078	1.1063	2.1401	2.1734	2.1734
C6	2.4418	2.4418	3.2132	3.2132	1.5232		3.0370	3.0370	4.1092	4.1092	3.7032	3.7032	2.1848	1.0930	1.0957	1.0957
H7	2.1245	4.1194	1.0987	5.1780	2.7855	3.0370		5.4750	1.7830	6.0648	1.7892	5.1818	2.8845	3.4901	3.9771	2.4726
H8	4.1194	2.1245	5.1780	1.0987	2.7855	3.0370	5.4750		6.0648	1.7830	5.1818	1.7892	2.8845	3.4901	2.4726	3.9771
H9	2.0363	4.2555	1.0904	5.4673	3.3275	4.1092	1.7830	6.0648		6.1374	1.7869	5.4502	3.5460	4.3289	5.1214	3.9180
H10	4.2555	2.0363	5.4673	1.0904	3.3275	4.1092	6.0648	1.7830	6.1374		5.4502	1.7869	3.5460	4.3289	3.9180	5.1214
H11	2.1148	3.7815	1.0997	4.6272	2.7078	3.7032	1.7892	5.1818	1.7869	5.4502		4.3197	2.3530	4.3428	4.4763	3.5187
H12	3.7815	2.1148	4.6272	1.0997	2.7078	3.7032	5.1818	1.7892	5.4502	1.7869	4.3197		2.3530	4.3428	3.5187	4.4763
H13	2.0880	2.0880	2.5400	2.5400	1.1063	2.1848	2.8845	2.8845	3.5460	3.5460	2.3530	2.3530		3.0739	2.5390	2.5390
H14	2.6641	2.6641	3.6360	3.6360	2.1401	1.0930	3.4901	3.4901	4.3289	4.3289	4.3428	4.3428	3.0739		1.7815	1.7815
H15	3.3940	2.7362	4.1630	3.0070	2.1734	1.0957	3.9771	2.4726	5.1214	3.9180	4.4763	3.5187	2.5390	1.7815		1.7723
H16	2.7362	3.3940	3.0070	4.1630	2.1734	1.0957	2.4726	3.9771	3.9180	5.1214	3.5187	4.4763	2.5390	1.7815	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.254	O1	C3	H9	105.736
O1	C3	H11	111.395	O1	C5	O2	104.364
O1	C5	C6	110.952	O1	C5	H13	109.473
O2	C4	H8	112.254	O2	C4	H10	105.736
O2	C4	H12	111.395	O2	C5	C6	110.952
O2	C5	H13	109.473	C3	O1	C5	114.960
C4	O2	C5	114.960	C5	C6	H14	108.665
C5	C6	H15	111.126	C5	C6	H16	111.126
C6	C5	H13	111.389	H7	C3	H9	109.071
H7	C3	H11	108.946	H8	C4	H10	109.071
H8	C4	H12	108.946	H9	C3	H11	109.350
H10	C4	H12	109.350	H14	C6	H15	108.966
H14	C6	H16	108.966	H15	C6	H16	107.947

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
1	O	-0.493
2	O	-0.493
3	C	-0.168
4	C	-0.168
5	C	0.334
6	C	-0.405
7	H	0.131
8	H	0.132
9	H	0.167
10	H	0.167
11	H	0.131
12	H	0.130
13	H	0.099
14	H	0.171
15	H	0.133
16	H	0.133

	x	y	z	Total
	-0.008	1.184	2.914	3.145
CHELPG
AIM
ESP

	x	y	z
x	6.914	-0.126	0.000
y	-0.126	6.484	0.000
z	0.000	0.000	9.397

<r²>	206.576
(<r²>)^1/2	14.373

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)