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	-35.903282
Energy at 298.15K	-35.913422
Nuclear repulsion energy	77.183124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3459	3340	0.00
2	A_g	3027	2923	0.00
3	A_g	1678	1621	0.00
4	A_g	1475	1425	0.00
5	A_g	1395	1347	0.00
6	A_g	1099	1061	0.00
7	A_g	1047	1011	0.00
8	A_g	864	835	0.00
9	A_g	444	429	0.00
10	A_u	3545	3424	1.77
11	A_u	3086	2981	111.98
12	A_u	1387	1340	2.12
13	A_u	1064	1028	1.32
14	A_u	740	714	0.96
15	A_u	268	258	136.65
16	A_u	148	143	0.03
17	B_g	3546	3424	0.00
18	B_g	3054	2949	0.00
19	B_g	1363	1316	0.00
20	B_g	1282	1238	0.00
21	B_g	924	893	0.00
22	B_g	306	296	0.00
23	B_u	3459	3340	5.04
24	B_u	3034	2930	109.68
25	B_u	1677	1619	38.15
26	B_u	1492	1441	2.03
27	B_u	1316	1271	30.12
28	B_u	1060	1024	11.60
29	B_u	903	872	383.76
30	B_u	262	253	20.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.407	0.665	0.000
C2	-0.407	-0.665	0.000
N3	-0.407	1.908	0.000
N4	0.407	-1.908	0.000
H5	1.028	-1.898	0.817
H6	1.028	-1.898	-0.817
H7	-1.028	1.898	0.817
H8	-1.028	1.898	-0.817
H9	-1.068	-0.692	-0.887
H10	-1.068	-0.692	0.887
H11	1.068	0.692	-0.887
H12	1.068	0.692	0.887

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5582	1.4860	2.5727	2.7600	2.7600	2.0604	2.0604	2.1912	2.1912	1.1069	1.1069
C2	1.5582		2.5727	1.4860	2.0604	2.0604	2.7600	2.7600	1.1069	1.1069	2.1912	2.1912
N3	1.4860	2.5727		3.9020	4.1483	4.1483	1.0263	1.0263	2.8256	2.8256	2.1075	2.1075
N4	2.5727	1.4860	3.9020		1.0263	1.0263	4.1483	4.1483	2.1075	2.1075	2.8256	2.8256
H5	2.7600	2.0604	4.1483	1.0263		1.6339	4.3160	4.6149	2.9582	2.4190	3.1000	2.5905
H6	2.7600	2.0604	4.1483	1.0263	1.6339		4.6149	4.3160	2.4190	2.9582	2.5905	3.1000
H7	2.0604	2.7600	1.0263	4.1483	4.3160	4.6149		1.6339	3.1000	2.5905	2.9582	2.4190
H8	2.0604	2.7600	1.0263	4.1483	4.6149	4.3160	1.6339		2.5905	3.1000	2.4190	2.9582
H9	2.1912	1.1069	2.8256	2.1075	2.9582	2.4190	3.1000	2.5905		1.7744	2.5450	3.1025
H10	2.1912	1.1069	2.8256	2.1075	2.4190	2.9582	2.5905	3.1000	1.7744		3.1025	2.5450
H11	1.1069	2.1912	2.1075	2.8256	3.1000	2.5905	2.9582	2.4190	2.5450	3.1025		1.7744
H12	1.1069	2.1912	2.1075	2.8256	2.5905	3.1000	2.4190	2.9582	3.1025	2.5450	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	115.351	C1	C2	H9	109.439
C1	C2	H10	109.439	C1	N3	H7	108.819
C1	N3	H8	108.819	C2	C1	N3	115.351
C2	C1	H11	109.439	C2	C1	H12	109.439
C2	N4	H5	108.819	C2	N4	H6	108.819
N3	C1	H11	107.849	N3	C1	H12	107.849
N4	C2	H9	107.849	N4	C2	H10	107.849
H5	N4	H6	105.506	H7	N3	H8	105.506
H9	C2	H10	106.545	H11	C1	H12	106.545

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)

using model chemistry: B3LYP/CEP-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	C	-0.285
2	C	-0.285
3	N	-0.478
4	N	-0.478
5	H	0.243
6	H	0.243
7	H	0.243
8	H	0.243
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138

	x	y	z
x	5.289	-0.629	0.000
y	-0.629	6.142	0.000
z	0.000	0.000	5.209

<r²>	91.278
(<r²>)^1/2	9.554

All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)