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	no
1	2	no

	hartrees
Energy at 0K	-113.024950
Energy at 298.15K
HF Energy	-112.891703
Nuclear repulsion energy	40.026238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3600	3462	0.00
2	A_g	3464	3332	0.00
3	A_g	1661	1597	0.00
4	A_g	1073	1032	0.00
5	A_g	416	400	0.00
6	A_g	133	127	0.00
7	A_u	3611	3473	6.78
8	A_u	1666	1602	20.42
9	A_u	209	201	72.69
10	A_u	58	56	24.24
11	B_g	3611	3473	0.00
12	B_g	1655	1592	0.00
13	B_g	79	76	0.00
14	B_u	3599	3462	37.37
15	B_u	3466	3334	27.63
16	B_u	1641	1578	18.29
17	B_u	1047	1007	296.98
18	B_u	102i	98i	204.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.689	0.844	0.000
N2	0.000	1.595	0.000
N3	0.000	-1.595	0.000
H4	0.190	2.173	0.815
H5	0.190	2.173	-0.815
H6	-0.689	-0.844	0.000
H7	-0.190	-2.173	-0.815
H8	-0.190	-2.173	0.815

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0192	2.5339	1.6374	1.6374	2.1792	3.2466	3.2466
N2	1.0192		3.1890	1.0178	1.0178	2.5339	3.8596	3.8596
N3	2.5339	3.1890		3.8596	3.8596	1.0192	1.0178	1.0178
H4	1.6374	1.0178	3.8596		1.6309	3.2466	4.6578	4.3629
H5	1.6374	1.0178	3.8596	1.6309		3.2466	4.3629	4.6578
H6	2.1792	2.5339	1.0192	3.2466	3.2466		1.6374	1.6374
H7	3.2466	3.8596	1.0178	4.6578	4.3629	1.6374		1.6309
H8	3.2466	3.8596	1.0178	4.3629	4.6578	1.6374	1.6309

All results from a given calculation for NH₃NH₃ (Ammonia Dimer)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

	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
H1	N2	H4	106.990	H1	N2	H5	106.990
H1	H3	N6	58.346	H1	H3	H7	126.722
H1	H3	H8	126.722	N2	H1	H3	121.654
H4	N2	H5	106.479	N6	H3	H7	106.990
N6	H3	H8	106.990	H7	H3	H8	106.479

	hartrees
Energy at 0K	-113.025442
Energy at 298.15K	-113.030656
HF Energy	-112.892157
Nuclear repulsion energy	39.558921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3472	6.55
2	A'	3575	3438	64.65
3	A'	3475	3342	3.37
4	A'	3439	3308	83.95
5	A'	1656	1593	10.89
6	A'	1645	1582	12.70
7	A'	1074	1033	96.87
8	A'	1064	1024	160.86
9	A'	391	376	47.14
10	A'	144	138	30.75
11	A'	102	98	55.20
12	A"	3613	3475	5.69
13	A"	3609	3471	0.90
14	A"	1676	1612	6.65
15	A"	1652	1589	16.10
16	A"	252	242	39.08
17	A"	114	110	38.75
18	A"	40	39	10.77

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.692	0.000
N2	-0.026	1.686	0.000
N3	-0.026	-1.597	0.000
H4	0.335	2.136	0.826
H5	0.335	2.136	-0.826
H6	-1.024	-1.446	0.000
H7	0.276	-2.072	-0.837
H8	0.276	-2.072	0.837

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0133	2.2967	1.6719	1.6719	2.4488	2.8893	2.8893
N2	1.0133		3.2825	1.0076	1.0076	3.2873	3.8614	3.8614
N3	2.2967	3.2825		3.8397	3.8397	1.0096	1.0087	1.0087
H4	1.6719	1.0076	3.8397		1.6525	3.9192	4.5246	4.2078
H5	1.6719	1.0076	3.8397	1.6525		3.9192	4.2078	4.5246
H6	2.4488	3.2873	1.0096	3.9192	3.9192		1.6681	1.6681
H7	2.8893	3.8614	1.0087	4.5246	4.2078	1.6681		1.6740
H8	2.8893	3.8614	1.0087	4.2078	4.5246	1.6681	1.6740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	111.643	H1	N2	H5	111.643
H1	H3	N6	86.326	H1	H3	H7	116.336
H1	H3	H8	116.336	N2	H1	H3	163.957
H4	N2	H5	110.167	N6	H3	H7	111.488
N6	H3	H8	111.488	H7	H3	H8	112.154

All results from a given calculation for NH3NH3 (Ammonia Dimer)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

All results from a given calculation for NH₃NH₃ (Ammonia Dimer)