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	-190.430332
Energy at 298.15K	-190.440504
Nuclear repulsion energy	132.030800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3514	3366	0.00
2	A_g	3027	2899	0.00
3	A_g	1661	1590	0.00
4	A_g	1474	1411	0.00
5	A_g	1393	1334	0.00
6	A_g	1137	1089	0.00
7	A_g	1070	1024	0.00
8	A_g	848	812	0.00
9	A_g	456	437	0.00
10	A_u	3596	3444	0.21
11	A_u	3090	2959	65.68
12	A_u	1393	1334	1.48
13	A_u	1069	1024	0.27
14	A_u	751	719	0.85
15	A_u	261	250	98.82
16	A_u	146	140	0.01
17	B_g	3597	3445	0.00
18	B_g	3062	2932	0.00
19	B_g	1370	1312	0.00
20	B_g	1296	1242	0.00
21	B_g	940	900	0.00
22	B_g	299	287	0.00
23	B_u	3514	3365	0.50
24	B_u	3036	2907	86.81
25	B_u	1659	1589	40.52
26	B_u	1491	1428	0.41
27	B_u	1319	1263	26.06
28	B_u	1112	1065	13.59
29	B_u	883	845	366.00
30	B_u	258	247	16.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.396	0.655	0.000
C2	-0.396	-0.655	0.000
N3	-0.396	1.876	0.000
N4	0.396	-1.876	0.000
H5	1.008	-1.883	0.808
H6	1.008	-1.883	-0.808
H7	-1.008	1.883	0.808
H8	-1.008	1.883	-0.808
H9	-1.056	-0.673	-0.876
H10	-1.056	-0.673	0.876
H11	1.056	0.673	-0.876
H12	1.056	0.673	0.876

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5309	1.4547	2.5311	2.7331	2.7331	2.0324	2.0324	2.1536	2.1536	1.0968	1.0968
C2	1.5309		2.5311	1.4547	2.0324	2.0324	2.7331	2.7331	1.0968	1.0968	2.1536	2.1536
N3	1.4547	2.5311		3.8344	4.0929	4.0929	1.0141	1.0141	2.7748	2.7748	2.0786	2.0786
N4	2.5311	1.4547	3.8344		1.0141	1.0141	4.0929	4.0929	2.0786	2.0786	2.7748	2.7748
H5	2.7331	2.0324	4.0929	1.0141		1.6166	4.2713	4.5670	2.9256	2.3933	3.0610	2.5572
H6	2.7331	2.0324	4.0929	1.0141	1.6166		4.5670	4.2713	2.3933	2.9256	2.5572	3.0610
H7	2.0324	2.7331	1.0141	4.0929	4.2713	4.5670		1.6166	3.0610	2.5572	2.9256	2.3933
H8	2.0324	2.7331	1.0141	4.0929	4.5670	4.2713	1.6166		2.5572	3.0610	2.3933	2.9256
H9	2.1536	1.0968	2.7748	2.0786	2.9256	2.3933	3.0610	2.5572		1.7511	2.5044	3.0559
H10	2.1536	1.0968	2.7748	2.0786	2.3933	2.9256	2.5572	3.0610	1.7511		3.0559	2.5044
H11	1.0968	2.1536	2.0786	2.7748	3.0610	2.5572	2.9256	2.3933	2.5044	3.0559		1.7511
H12	1.0968	2.1536	2.0786	2.7748	2.5572	3.0610	2.3933	2.9256	3.0559	2.5044	1.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	115.921	C1	C2	H9	108.971
C1	C2	H10	108.971	C1	N3	H7	109.522
C1	N3	H8	109.522	C2	C1	N3	115.921
C2	C1	H11	108.971	C2	C1	H12	108.971
C2	N4	H5	109.522	C2	N4	H6	109.522
N3	C1	H11	108.293	N3	C1	H12	108.293
N4	C2	H9	108.293	N4	C2	H10	108.293
H5	N4	H6	105.705	H7	N3	H8	105.705
H9	C2	H10	105.934	H11	C1	H12	105.934

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)

using model chemistry: B1B95/6-31G(2df,p)

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	-0.154
2	C	-0.154
3	N	-0.533
4	N	-0.533
5	H	0.236
6	H	0.236
7	H	0.236
8	H	0.236
9	H	0.108
10	H	0.108
11	H	0.108
12	H	0.108

	x	y	z
x	5.521	-0.652	0.000
y	-0.652	6.006	0.000
z	0.000	0.000	5.423

<r²>	105.605
(<r²>)^1/2	10.276

All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)