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	-190.525617
Energy at 298.15K	-190.535751
Nuclear repulsion energy	131.867060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3504	3369	0.00
2	A_g	3010	2895	0.00
3	A_g	1657	1594	0.00
4	A_g	1475	1419	0.00
5	A_g	1391	1338	0.00
6	A_g	1119	1076	0.00
7	A_g	1058	1017	0.00
8	A_g	823	792	0.00
9	A_g	455	438	0.00
10	A_u	3583	3446	0.48
11	A_u	3067	2949	67.65
12	A_u	1390	1337	1.22
13	A_u	1071	1030	0.17
14	A_u	754	725	0.98
15	A_u	246	237	92.94
16	A_u	145	139	0.00
17	B_g	3584	3446	0.00
18	B_g	3037	2921	0.00
19	B_g	1369	1316	0.00
20	B_g	1296	1246	0.00
21	B_g	939	903	0.00
22	B_g	280	269	0.00
23	B_u	3503	3368	1.71
24	B_u	3020	2904	90.30
25	B_u	1656	1593	44.31
26	B_u	1493	1436	1.20
27	B_u	1324	1273	17.52
28	B_u	1092	1050	19.17
29	B_u	856	823	386.26
30	B_u	265	255	17.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.395	0.656	0.000
C2	-0.395	-0.656	0.000
N3	-0.395	1.879	0.000
N4	0.395	-1.879	0.000
H5	1.001	-1.907	0.811
H6	1.001	-1.907	-0.811
H7	-1.001	1.907	0.811
H8	-1.001	1.907	-0.811
H9	-1.055	-0.675	-0.874
H10	-1.055	-0.675	0.874
H11	1.055	0.675	-0.874
H12	1.055	0.675	0.874

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5314	1.4564	2.5345	2.7560	2.7560	2.0435	2.0435	2.1537	2.1537	1.0954	1.0954
C2	1.5314		2.5345	1.4564	2.0435	2.0435	2.7560	2.7560	1.0954	1.0954	2.1537	2.1537
N3	1.4564	2.5345		3.8399	4.1164	4.1164	1.0131	1.0131	2.7787	2.7787	2.0778	2.0778
N4	2.5345	1.4564	3.8399		1.0131	1.0131	4.1164	4.1164	2.0778	2.0778	2.7787	2.7787
H5	2.7560	2.0435	4.1164	1.0131		1.6229	4.3086	4.6041	2.9307	2.3981	3.0844	2.5837
H6	2.7560	2.0435	4.1164	1.0131	1.6229		4.6041	4.3086	2.3981	2.9307	2.5837	3.0844
H7	2.0435	2.7560	1.0131	4.1164	4.3086	4.6041		1.6229	3.0844	2.5837	2.9307	2.3981
H8	2.0435	2.7560	1.0131	4.1164	4.6041	4.3086	1.6229		2.5837	3.0844	2.3981	2.9307
H9	2.1537	1.0954	2.7787	2.0778	2.9307	2.3981	3.0844	2.5837		1.7488	2.5046	3.0548
H10	2.1537	1.0954	2.7787	2.0778	2.3981	2.9307	2.5837	3.0844	1.7488		3.0548	2.5046
H11	1.0954	2.1537	2.0778	2.7787	3.0844	2.5837	2.9307	2.3981	2.5046	3.0548		1.7488
H12	1.0954	2.1537	2.0778	2.7787	2.5837	3.0844	2.3981	2.9307	3.0548	2.5046	1.7488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	116.028	C1	C2	H9	109.018
C1	C2	H10	109.018	C1	N3	H7	110.395
C1	N3	H8	110.395	C2	C1	N3	116.028
C2	C1	H11	109.018	C2	C1	H12	109.018
C2	N4	H5	110.395	C2	N4	H6	110.395
N3	C1	H11	108.191	N3	C1	H12	108.191
N4	C2	H9	108.191	N4	C2	H10	108.191
H5	N4	H6	106.443	H7	N3	H8	106.443
H9	C2	H10	105.927	H11	C1	H12	105.927

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)

using model chemistry: B3PW91/cc-pVTZ

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	-0.088
2	C	-0.088
3	N	-0.312
4	N	-0.312
5	H	0.123
6	H	0.123
7	H	0.123
8	H	0.123
9	H	0.077
10	H	0.077
11	H	0.077
12	H	0.077

	x	y	z
x	6.253	-0.515	0.000
y	-0.515	6.900	0.000
z	0.000	0.000	5.874

<r²>	106.350
(<r²>)^1/2	10.313

All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)