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	-320.053615
Energy at 298.15K	-320.062898
HF Energy	-320.053615
Nuclear repulsion energy	230.277385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3574	74.80
2	A	3644	3529	47.37
3	A	3522	3410	3.37
4	A	3268	3164	889.86
5	A	3048	2951	7.27
6	A	3031	2935	880.95
7	A	2945	2852	258.25
8	A	1765	1709	553.23
9	A	1726	1671	96.11
10	A	1663	1610	2.07
11	A	1639	1587	0.98
12	A	1428	1383	31.07
13	A	1418	1373	18.13
14	A	1366	1322	34.12
15	A	1348	1305	95.94
16	A	1157	1120	72.83
17	A	1115	1079	0.96
18	A	1101	1066	5.73
19	A	1066	1032	14.58
20	A	1050	1017	0.25
21	A	907	879	38.29
22	A	808	783	1.58
23	A	751	727	120.87
24	A	644	623	10.16
25	A	582	563	6.90
26	A	504	488	80.60
27	A	341	330	50.44
28	A	241	234	88.35
29	A	183	177	3.48
30	A	162	157	0.39
31	A	159	154	10.41
32	A	88	85	101.92
33	A	55	53	1.49

Atom	x (Å)	y (Å)	z (Å)
H1	0.551	1.217	0.029
N2	1.569	1.096	0.035
N3	-1.479	1.184	-0.018
C4	2.118	-0.130	-0.009
O5	1.503	-1.185	-0.057
C6	-2.120	0.072	-0.029
N7	-1.525	-1.136	0.100
H8	-0.511	-1.208	0.062
H9	2.160	1.909	0.077
H10	3.223	-0.111	0.003
H11	-2.114	1.971	-0.087
H12	-3.210	0.009	-0.115
H13	-2.056	-1.964	-0.104

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0244	2.0317	2.0664	2.5849	2.9076	3.1393	2.6480	1.7512	2.9839	2.7729	3.9538	4.1151
N2	1.0244		3.0499	1.3443	2.2840	3.8293	3.8158	3.1042	1.0055	2.0485	3.7875	4.9036	4.7456
N3	2.0317	3.0499		3.8298	3.8084	1.2834	2.3234	2.5819	3.7118	4.8778	1.0141	2.0943	3.2011
C4	2.0664	1.3443	3.8298		1.2224	4.2433	3.7811	2.8422	2.0410	1.1056	4.7259	5.3313	4.5599
O5	2.5849	2.2840	3.8084	1.2224		3.8348	3.0319	2.0168	3.1655	2.0294	4.8004	4.8621	3.6427
C6	2.9076	3.8293	1.2834	4.2433	3.8348		1.3532	2.0588	4.6588	5.3471	1.9004	1.0951	2.0383
N7	3.1393	3.8158	2.3234	3.7811	3.0319	1.3532		1.0176	4.7801	4.8588	3.1686	2.0489	1.0041
H8	2.6480	3.1042	2.5819	2.8422	2.0168	2.0588	1.0176		4.1045	3.8924	3.5643	2.9667	1.7279
H9	1.7512	1.0055	3.7118	2.0410	3.1655	4.6588	4.7801	4.1045		2.2839	4.2775	5.6995	5.7271
H10	2.9839	2.0485	4.8778	1.1056	2.0294	5.3471	4.8588	3.8924	2.2839		5.7302	6.4360	5.5958
H11	2.7729	3.7875	1.0141	4.7259	4.8004	1.9004	3.1686	3.5643	4.2775	5.7302		2.2481	3.9358
H12	3.9538	4.9036	2.0943	5.3313	4.8621	1.0951	2.0489	2.9667	5.6995	6.4360	2.2481		2.2859
H13	4.1151	4.7456	3.2011	4.5599	3.6427	2.0383	1.0041	1.7279	5.7271	5.5958	3.9358	2.2859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.872	H1	N2	H9	119.238
H1	N3	C6	120.913	H1	N3	H11	127.921
N2	H1	N3	172.219	N2	C4	O5	125.645
N2	C4	H10	113.108	N3	C6	N7	123.561
N3	C6	H12	123.213	C4	N2	H9	119.890
C4	O5	H8	120.687	O5	C4	H10	121.247
O5	H8	N7	175.122	C6	N3	H11	111.076
C6	N7	H8	119.882	C6	N7	H13	118.950
N7	C6	H12	113.202	H8	N7	H13	117.443

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

using model chemistry: TPSSh/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	H	0.193
2	N	-0.208
3	N	-0.353
4	C	0.180
5	O	-0.390
6	C	0.077
7	N	-0.226
8	H	0.210
9	H	0.140
10	H	0.046
11	H	0.119
12	H	0.066
13	H	0.146

	x	y	z	Total
	1.241	1.462	0.022	1.918
CHELPG
AIM
ESP

	x	y	z
x	9.551	-0.483	-0.002
y	-0.483	9.890	-0.001
z	-0.002	-0.001	4.647

<r²>	215.832
(<r²>)^1/2	14.691

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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