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	-320.053187
Energy at 298.15K	-320.062487
HF Energy	-320.053187
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	229.180849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3574	88.90
2	A	3658	3531	58.91
3	A	3534	3412	6.40
4	A	3351	3235	698.70
5	A	3127	3019	737.39
6	A	3048	2942	116.11
7	A	2955	2853	196.41
8	A	1769	1708	608.15
9	A	1727	1667	126.39
10	A	1668	1610	4.39
11	A	1646	1589	2.02
12	A	1432	1382	51.67
13	A	1429	1379	7.39
14	A	1368	1321	38.59
15	A	1345	1299	110.88
16	A	1155	1115	83.00
17	A	1119	1080	2.21
18	A	1107	1068	2.45
19	A	1064	1027	11.44
20	A	1054	1017	2.21
21	A	898	867	77.29
22	A	800	772	0.43
23	A	747	721	154.45
24	A	647	625	10.52
25	A	591	570	8.29
26	A	509	492	102.35
27	A	356	343	73.51
28	A	224	216	79.26
29	A	173	167	1.64
30	A	162	156	8.76
31	A	159	154	1.28
32	A	107	103	113.55
33	A	59	57	3.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.494	1.217	-0.002
N2	1.522	1.092	-0.000
N3	-1.412	1.184	-0.000
C4	2.065	-0.132	0.001
O5	1.440	-1.188	-0.001
C6	-2.068	0.078	0.000
N7	-1.480	-1.133	0.000
H8	-0.461	-1.222	-0.001
H9	2.123	1.900	0.001
H10	3.169	-0.132	0.002
H11	-2.039	1.981	-0.000
H12	-3.161	0.037	0.001
H13	-2.043	-1.963	0.001

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0356	1.9066	2.0709	2.5837	2.8032	3.0686	2.6194	1.7659	2.9960	2.6463	3.8410	4.0677
N2	1.0356		2.9359	1.3398	2.2815	3.7303	3.7369	3.0482	1.0061	2.0525	3.6707	4.8010	4.6952
N3	1.9066	2.9359		3.7185	3.7100	1.2856	2.3181	2.5880	3.6064	4.7670	1.0138	2.0918	3.2100
C4	2.0709	1.3398	3.7185		1.2265	4.1383	3.6838	2.7515	2.0329	1.1040	4.6168	5.2294	4.4975
O5	2.5837	2.2815	3.7100	1.2265		3.7294	2.9209	1.9017	3.1618	2.0257	4.7062	4.7619	3.5683
C6	2.8032	3.7303	1.2856	4.1383	3.7294		1.3461	2.0672	4.5689	5.2412	1.9028	1.0945	2.0416
N7	3.0686	3.7369	2.3181	3.6838	2.9209	1.3461		1.0229	4.7089	4.7558	3.1634	2.0482	1.0031
H8	2.6194	3.0482	2.5880	2.7515	1.9017	2.0672	1.0229		4.0525	3.7905	3.5711	2.9796	1.7465
H9	1.7659	1.0061	3.6064	2.0329	3.1618	4.5689	4.7089	4.0525		2.2858	4.1627	5.6025	5.6807
H10	2.9960	2.0525	4.7670	1.1040	2.0257	5.2412	4.7558	3.7905	2.2858		5.6210	6.3329	5.5243
H11	2.6463	3.6707	1.0138	4.6168	4.7062	1.9028	3.1634	3.5711	4.1627	5.6210		2.2444	3.9440
H12	3.8410	4.8010	2.0918	5.2294	4.7619	1.0945	2.0482	2.9796	5.6025	6.3329	2.2444		2.2918
H13	4.0677	4.6952	3.2100	4.4975	3.5683	2.0416	1.0031	1.7465	5.6807	5.5243	3.9440	2.2918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.805	H1	N2	H9	119.743
H1	N3	C6	121.616	H1	N3	H11	127.246
N2	H1	N3	172.143	N2	C4	O5	125.447
N2	C4	H10	113.909	N3	C6	N7	123.469
N3	C6	H12	122.808	C4	N2	H9	119.452
C4	O5	H8	121.686	O5	C4	H10	120.644
O5	H8	N7	173.916	C6	N3	H11	111.138
C6	N7	H8	120.918	C6	N7	H13	119.996
N7	C6	H12	113.723	H8	N7	H13	119.086

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

using model chemistry: B3LYP/TZVP

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	0.292
2	N	-0.376
3	N	-0.479
4	C	0.237
5	O	-0.446
6	C	0.108
7	N	-0.388
8	H	0.276
9	H	0.225
10	H	0.059
11	H	0.184
12	H	0.074
13	H	0.232

	x	y	z	Total
	-1.316	1.637	0.000	2.100
CHELPG
AIM
ESP

	x	y	z
x	9.089	0.605	0.000
y	0.605	9.882	0.000
z	0.000	0.000	4.605

<r²>	219.968
(<r²>)^1/2	14.831

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

using model chemistry: B3LYP/TZVP

States and conformations

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