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	-339.626679
Energy at 298.15K	-339.635667
Nuclear repulsion energy	258.593142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3225	3097	0.00
2	A_g	3088	2966	0.00
3	A_g	1587	1524	0.00
4	A_g	1484	1425	0.00
5	A_g	1445	1387	0.00
6	A_g	1405	1349	0.00
7	A_g	1115	1071	0.00
8	A_g	791	760	0.00
9	A_g	625	600	0.00
10	A_g	408	392	0.00
11	A_u	3160	3035	7.26
12	A_u	1492	1433	20.91
13	A_u	1142	1097	0.05
14	A_u	329	316	5.07
15	A_u	191	183	11.56
16	A_u	113	109	3.86
17	B_g	3160	3034	0.00
18	B_g	1489	1430	0.00
19	B_g	1112	1068	0.00
20	B_g	493	473	0.00
21	B_g	154	148	0.00
22	B_u	3225	3097	0.85
23	B_u	3088	2966	10.79
24	B_u	1506	1447	0.55
25	B_u	1448	1390	30.93
26	B_u	1369	1315	282.00
27	B_u	1159	1113	49.61
28	B_u	961	923	32.22
29	B_u	546	524	38.22
30	B_u	299	287	24.75

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.655	0.000
N2	0.000	-0.655	0.000
O3	-1.078	1.324	0.000
O4	1.078	-1.324	0.000
C5	1.327	1.291	0.000
C6	-1.327	-1.291	0.000
H7	1.135	2.361	0.000
H8	1.882	0.975	0.886
H9	1.882	0.975	-0.886
H10	-1.135	-2.361	0.000
H11	-1.882	-0.975	0.886
H12	-1.882	-0.975	-0.886

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.3098	1.2689	2.2532	1.4713	2.3550	2.0496	2.1051	2.1051	3.2227	2.6430	2.6430
N2	1.3098		2.2532	1.2689	2.3550	1.4713	3.2227	2.6430	2.6430	2.0496	2.1051	2.1051
O3	1.2689	2.2532		3.4145	2.4053	2.6261	2.4450	3.1102	3.1102	3.6852	2.5913	2.5913
O4	2.2532	1.2689	3.4145		2.6261	2.4053	3.6852	2.5913	2.5913	2.4450	3.1102	3.1102
C5	1.4713	2.3550	2.4053	2.6261		3.7021	1.0873	1.0927	1.0927	4.4045	4.0271	4.0271
C6	2.3550	1.4713	2.6261	2.4053	3.7021		4.4045	4.0271	4.0271	1.0873	1.0927	1.0927
H7	2.0496	3.2227	2.4450	3.6852	1.0873	4.4045		1.8070	1.8070	5.2401	4.5851	4.5851
H8	2.1051	2.6430	3.1102	2.5913	1.0927	4.0271	1.8070		1.7726	4.5851	4.2398	4.5954
H9	2.1051	2.6430	3.1102	2.5913	1.0927	4.0271	1.8070	1.7726		4.5851	4.5954	4.2398
H10	3.2227	2.0496	3.6852	2.4450	4.4045	1.0873	5.2401	4.5851	4.5851		1.8070	1.8070
H11	2.6430	2.1051	2.5913	3.1102	4.0271	1.0927	4.5851	4.2398	4.5954	1.8070		1.7726
H12	2.6430	2.1051	2.5913	3.1102	4.0271	1.0927	4.5851	4.5954	4.2398	1.8070	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	121.800	N1	N2	C6	115.611
N1	C5	H7	105.479	N1	C5	H8	109.487
N1	C5	H9	109.487	N2	N1	O3	121.800
N2	N1	C5	115.611	N2	C6	H10	105.479
N2	C6	H11	109.487	N2	C6	H12	109.487
O3	N1	C5	122.589	O4	N2	C6	122.589
H7	C5	H8	111.965	H7	C5	H9	111.965
H8	C5	H9	108.402	H10	C6	H11	111.965
H10	C6	H12	111.965	H11	C6	H12	108.402

All results from a given calculation for C₂H₆N₂O₂ ((E)-Azodioxymethane)

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	N	0.209	-0.462	0.350
2	N	0.209	0.314	0.341
3	O	-0.498	-0.462	-0.462
4	O	-0.498	0.314	-0.458
5	C	-0.311	0.102	-0.341
6	C	-0.311	0.114	-0.339
7	H	0.198	0.102	0.160
8	H	0.201	-0.170	0.147
9	H	0.201	0.102	0.147
10	H	0.198	0.114	0.160
11	H	0.201	0.102	0.147
12	H	0.201	-0.170	0.147

	x	y	z
x	7.382	-0.504	0.000
y	-0.504	8.907	0.000
z	0.000	0.000	4.254

<r²>	150.639
(<r²>)^1/2	12.274

All results from a given calculation for C2H6N2O2 ((E)-Azodioxymethane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₂H₆N₂O₂ ((E)-Azodioxymethane)