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	-190.504641
Energy at 298.15K	-190.514784
Nuclear repulsion energy	131.717228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3524	3377	0.00
2	A_g	3041	2914	0.00
3	A_g	1651	1583	0.00
4	A_g	1466	1405	0.00
5	A_g	1391	1333	0.00
6	A_g	1133	1085	0.00
7	A_g	1073	1029	0.00
8	A_g	816	782	0.00
9	A_g	461	442	0.00
10	A_u	3610	3459	1.97
11	A_u	3104	2975	65.48
12	A_u	1388	1330	1.09
13	A_u	1069	1024	0.33
14	A_u	754	723	0.78
15	A_u	245	235	94.06
16	A_u	142	136	0.01
17	B_g	3610	3460	0.00
18	B_g	3077	2948	0.00
19	B_g	1365	1308	0.00
20	B_g	1293	1239	0.00
21	B_g	940	901	0.00
22	B_g	280	269	0.00
23	B_u	3524	3377	3.28
24	B_u	3049	2922	88.69
25	B_u	1651	1582	46.73
26	B_u	1481	1419	1.78
27	B_u	1313	1259	15.02
28	B_u	1110	1063	28.94
29	B_u	847	812	339.33
30	B_u	272	261	18.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.396	0.655	0.000
C2	-0.396	-0.655	0.000
N3	-0.396	1.877	0.000
N4	0.396	-1.877	0.000
H5	1.004	-1.911	0.814
H6	1.004	-1.911	-0.814
H7	-1.004	1.911	0.814
H8	-1.004	1.911	-0.814
H9	-1.058	-0.677	-0.880
H10	-1.058	-0.677	0.880
H11	1.058	0.677	-0.880
H12	1.058	0.677	0.880

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5318	1.4564	2.5324	2.7597	2.7597	2.0489	2.0489	2.1597	2.1597	1.1007	1.1007
C2	1.5318		2.5324	1.4564	2.0489	2.0489	2.7597	2.7597	1.1007	1.1007	2.1597	2.1597
N3	1.4564	2.5324		3.8369	4.1194	4.1194	1.0158	1.0158	2.7815	2.7815	2.0801	2.0801
N4	2.5324	1.4564	3.8369		1.0158	1.0158	4.1194	4.1194	2.0801	2.0801	2.7815	2.7815
H5	2.7597	2.0489	4.1194	1.0158		1.6273	4.3167	4.6132	2.9389	2.4029	3.0935	2.5897
H6	2.7597	2.0489	4.1194	1.0158	1.6273		4.6132	4.3167	2.4029	2.9389	2.5897	3.0935
H7	2.0489	2.7597	1.0158	4.1194	4.3167	4.6132		1.6273	3.0935	2.5897	2.9389	2.4029
H8	2.0489	2.7597	1.0158	4.1194	4.6132	4.3167	1.6273		2.5897	3.0935	2.4029	2.9389
H9	2.1597	1.1007	2.7815	2.0801	2.9389	2.4029	3.0935	2.5897		1.7595	2.5119	3.0669
H10	2.1597	1.1007	2.7815	2.0801	2.4029	2.9389	2.5897	3.0935	1.7595		3.0669	2.5119
H11	1.1007	2.1597	2.0801	2.7815	3.0935	2.5897	2.9389	2.4029	2.5119	3.0669		1.7595
H12	1.1007	2.1597	2.0801	2.7815	2.5897	3.0935	2.4029	2.9389	3.0669	2.5119	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	115.847	C1	C2	H9	109.153
C1	C2	H10	109.153	C1	N3	H7	110.690
C1	N3	H8	110.690	C2	C1	N3	115.847
C2	C1	H11	109.153	C2	C1	H12	109.153
C2	N4	H5	110.690	C2	N4	H6	110.690
N3	C1	H11	108.066	N3	C1	H12	108.066
N4	C2	H9	108.066	N4	C2	H10	108.066
H5	N4	H6	106.458	H7	N3	H8	106.458
H9	C2	H10	106.118	H11	C1	H12	106.118

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.748
2	C	0.748
3	N	-0.304
4	N	-0.304
5	H	-0.018
6	H	-0.018
7	H	-0.018
8	H	-0.018
9	H	-0.204
10	H	-0.204
11	H	-0.204
12	H	-0.204

	x	y	z
x	6.946	-0.373	0.000
y	-0.373	7.941	0.000
z	0.000	0.000	6.241

<r²>	106.794
(<r²>)^1/2	10.334

All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)