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	-316.887715
Energy at 298.15K	-316.897706
HF Energy	-316.251066
Counterpoise corrected energy	-316.867242
CP Energy at 298.15K	-316.876888
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	228.584834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3497	85.54
2	A'	3621	3456	53.83
3	A'	3407	3252	2.49
4	A'	3300	3150	843.66
5	A'	3081	2941	65.85
6	A'	3019	2882	18.00
7	A'	2990	2854	1111.93
8	A'	1835	1751	33.85
9	A'	1801	1719	206.80
10	A'	1709	1631	172.33
11	A'	1662	1586	5.69
12	A'	1475	1408	32.45
13	A'	1426	1361	56.64
14	A'	1412	1348	14.23
15	A'	1361	1299	72.81
16	A'	1184	1130	97.20
17	A'	1138	1087	14.29
18	A'	1132	1080	3.61
19	A'	684	653	8.50
20	A'	614	586	5.91
21	A'	283	270	85.71
22	A'	220	210	0.19
23	A'	181	173	1.25
24	A"	1152	1099	168.85
25	A"	1099	1049	2.50
26	A"	1047	999	96.24
27	A"	964	920	142.71
28	A"	795	759	103.82
29	A"	576	549	117.52
30	A"	419	400	78.68
31	A"	247	235	0.74
32	A"	168	160	91.67
33	A"	78	74	9.10

Atom	x (Å)	y (Å)
H1	-0.026	-1.293
N2	-1.050	-1.517
N3	1.692	-0.708
C4	-1.970	-0.524
O5	-1.729	0.719
C6	1.963	0.573
N7	0.998	1.532
H8	0.000	1.273
H9	-1.358	-2.481
H10	-3.009	-0.886
H11	2.543	-1.286
H12	2.983	0.971
H13	1.257	2.508

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0477	1.8154	2.0900	2.6361	2.7280	3.0054	2.5665	1.7847	3.0109	2.5694	3.7665	4.0122
N2	1.0477		2.8589	1.3530	2.3366	3.6670	3.6727	2.9807	1.0126	2.0585	3.6004	4.7389	4.6389
N3	1.8154	2.8589		3.6665	3.7070	1.3097	2.3455	2.6055	3.5283	4.7050	1.0284	2.1183	3.2457
C4	2.0900	1.3530	3.6665		1.2664	4.0831	3.6104	2.6665	2.0502	1.1010	4.5765	5.1740	4.4278
O5	2.6361	2.3366	3.7070	1.2664		3.6952	2.8455	1.8157	3.2217	2.0533	4.7191	4.7193	3.4807
C6	2.7280	3.6670	1.3097	4.0831	3.6952		1.3608	2.0842	4.5124	5.1824	1.9473	1.0951	2.0600
N7	3.0054	3.6727	2.3455	3.6104	2.8455	1.3608		1.0308	4.6538	4.6804	3.2139	2.0635	1.0098
H8	2.5665	2.9807	2.6055	2.6665	1.8157	2.0842	1.0308		3.9924	3.7039	3.6076	2.9987	1.7620
H9	1.7847	1.0126	3.5283	2.0502	3.2217	4.5124	4.6538	3.9924		2.2959	4.0803	5.5470	5.6331
H10	3.0109	2.0585	4.7050	1.1010	2.0533	5.1824	4.6804	3.7039	2.2959		5.5669	6.2741	5.4517
H11	2.5694	3.6004	1.0284	4.5765	4.7191	1.9473	3.2139	3.6076	4.0803	5.5669		2.2994	4.0061
H12	3.7665	4.7389	2.1183	5.1740	4.7193	1.0951	2.0635	2.9987	5.5470	6.2741	2.2994		2.3119
H13	4.0122	4.6389	3.2457	4.4278	3.4807	2.0600	1.0098	1.7620	5.6331	5.4517	4.0061	2.3119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.518	H1	N2	H9	120.031
H1	N3	C6	120.748	H1	N3	H11	127.023
N2	H1	N3	173.502	N2	C4	O5	126.224
N2	C4	H10	113.641	N3	C6	N7	122.864
N3	C6	H12	123.247	C4	N2	H9	119.452
C4	O5	H8	118.717	O5	C4	H10	120.135
O5	H8	N7	176.794	C6	N3	H11	112.229
C6	N7	H8	120.633	C6	N7	H13	119.952
N7	C6	H12	113.889	H8	N7	H13	119.416

All results from a given calculation for HCONH₂CN₂H₄ (formamide aminomethanimine dimer)

using model chemistry: MP2/3-21G

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	H	0.452
2	N	-0.956
3	N	-0.771
4	C	0.606
5	O	-0.650
6	C	0.464
7	N	-0.937
8	H	0.423
9	H	0.340
10	H	0.197
11	H	0.279
12	H	0.214
13	H	0.339

	x	y	z	Total
	1.979	-1.413	0.000	2.432
CHELPG
AIM
ESP

	x	y	z
x	7.405	0.136	0.000
y	0.136	9.031	0.000
z	0.000	0.000	1.817

<r²>	215.226
(<r²>)^1/2	14.671

All results from a given calculation for HCONH2CN2H4 (formamide aminomethanimine dimer)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for HCONH₂CN₂H₄ (formamide aminomethanimine dimer)