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

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	D2D	¹A₁

	hartrees
Energy at 0K	-187.609720
Energy at 298.15K	-187.613833
HF Energy	-186.900014
Nuclear repulsion energy	101.759681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3486	20.03
2	A	3590	3402	3.68
3	A	2425	2297	0.02
4	A	1684	1596	12.23
5	A	1233	1168	0.13
6	A	828	784	14.11
7	A	678	643	94.87
8	A	414	392	2.13
9	A	340	322	31.17
10	A	214	203	14.54
11	B	3679	3486	19.18
12	B	3592	3403	14.47
13	B	1683	1595	25.69
14	B	1357	1286	74.19
15	B	1233	1168	0.12
16	B	739	700	337.13
17	B	415	394	17.24
18	B	214	203	16.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.603	0.048
C2	-0.003	-0.603	0.048
N3	-0.003	1.958	-0.084
N4	0.003	-1.958	-0.084
H5	-0.317	2.451	0.736
H6	0.861	2.344	-0.431
H7	0.317	-2.451	0.736
H8	-0.861	-2.344	-0.431

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2068	1.3608	2.5645	1.9980	1.9984	3.1471	3.1083
C2	1.2068		2.5645	1.3608	3.1471	3.1083	1.9980	1.9984
N3	1.3608	2.5645		3.9155	1.0078	1.0080	4.4963	4.3999
N4	2.5645	1.3608	3.9155		4.4963	4.3999	1.0078	1.0080
H5	1.9980	3.1471	1.0078	4.4963		1.6622	4.9437	4.9651
H6	1.9984	3.1083	1.0080	4.3999	1.6622		4.9651	4.9936
H7	3.1471	1.9980	4.4963	1.0078	4.9437	4.9651		1.6622
H8	3.1083	1.9984	4.3999	1.0080	4.9651	4.9936	1.6622

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

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

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.403	C1	N3	H5	114.207
C1	N3	H6	114.235	C2	C1	N3	174.403
C2	N4	H7	114.207	C2	N4	H8	114.235
H5	N3	H6	111.095	H7	N4	H8	111.095

	hartrees
Energy at 0K	-187.604475
Energy at 298.15K
HF Energy	-186.896717
Nuclear repulsion energy	102.369570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3690	3496	0.00
2	A₁	2401	2275	0.00
3	A₁	1666	1578	0.00
4	A₁	848	803	0.00
5	B₁	508	482	0.00
6	B₂	3694	3500	55.71
7	B₂	1673	1585	49.14
8	B₂	1434	1359	139.27
9	E	3805	3605	43.36
9	E	3805	3605	43.36
10	E	1155	1095	0.83
10	E	1155	1095	0.83
11	E	432	410	0.19
11	E	432	410	0.19
12	E	177	168	25.54
12	E	177	168	25.54
13	E	510i	483i	246.95
13	E	510i	483i	246.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.605
C2	0.000	0.000	-0.605
N3	0.000	0.000	1.945
N4	0.000	0.000	-1.945
H5	0.000	0.856	2.462
H6	0.000	-0.856	2.462
H7	0.856	0.000	-2.462
H8	-0.856	0.000	-2.462

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2101	1.3396	2.5497	2.0449	2.0449	3.1844	3.1844
C2	1.2101		2.5497	1.3396	3.1844	3.1844	2.0449	2.0449
N3	1.3396	2.5497		3.8893	1.0006	1.0006	4.4891	4.4891
N4	2.5497	1.3396	3.8893		4.4891	4.4891	1.0006	1.0006
H5	2.0449	3.1844	1.0006	4.4891		1.7129	5.0707	5.0707
H6	2.0449	3.1844	1.0006	4.4891	1.7129		5.0707	5.0707
H7	3.1844	2.0449	4.4891	1.0006	5.0707	5.0707		1.7129
H8	3.1844	2.0449	4.4891	1.0006	5.0707	5.0707	1.7129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.133
C1	N3	H6	121.133	C2	C1	N3	180.000
C2	N4	H7	121.133	C2	N4	H8	121.133
H5	N3	H6	117.735	H7	N4	H8	117.735

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

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

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)