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	3	no	C2V	¹A₁

	hartrees
Energy at 0K	-224.669584
Energy at 298.15K	-224.675868
HF Energy	-223.997768
Nuclear repulsion energy	123.395917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3553	29.20
2	A	3655	3441	2.74
3	A	1867	1758	349.76
4	A	1680	1581	0.24
5	A	1218	1146	4.08
6	A	971	914	5.58
7	A	664	625	125.72
8	A	477	449	2.57
9	A	407	383	77.59
10	B	3774	3552	23.77
11	B	3652	3438	42.03
12	B	1690	1591	186.00
13	B	1460	1375	187.44
14	B	1097	1032	21.50
15	B	801	754	171.44
16	B	599	564	260.45
17	B	564	531	55.59
18	B	453	427	41.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.368
N3	0.000	1.161	-0.621
N4	0.000	-1.161	-0.621
H5	0.225	1.974	-0.070
H6	0.508	1.112	-1.490
H7	-0.225	-1.974	-0.070
H8	-0.508	-1.112	-1.490

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2221	1.3911	1.3911	1.9984	2.0422	1.9984	2.0422
O2	1.2221		2.3027	2.3027	2.4525	3.1084	2.4525	3.1084
N3	1.3911	2.3027		2.3215	1.0076	1.0080	3.1906	2.4857
N4	1.3911	2.3027	2.3215		3.1906	2.4857	1.0076	1.0080
H5	1.9984	2.4525	1.0076	3.1906		1.6849	3.9734	3.4751
H6	2.0422	3.1084	1.0080	2.4857	1.6849		3.4751	2.4453
H7	1.9984	2.4525	3.1906	1.0076	3.9734	3.4751		1.6849
H8	2.0422	3.1084	2.4857	1.0080	3.4751	2.4453	1.6849

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	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	N3	H5	111.844	C1	N3	H6	115.773
C1	N4	H7	111.844	C1	N4	H8	115.773
O2	C1	N3	123.446	O2	C1	N4	123.446
N3	C1	N4	113.107	H5	N3	H6	113.425
H7	N4	H8	113.425

	hartrees
Energy at 0K	-224.665564
Energy at 298.15K
HF Energy	-223.996533
Nuclear repulsion energy	123.696263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3868	3641	55.06
2	A₁	3731	3512	10.06
3	A₁	1849	1740	437.93
4	A₁	1678	1580	1.12
5	A₁	1173	1104	0.38
6	A₁	996	938	9.18
7	A₁	485	456	2.31
8	A₂	378	356	0.00
9	A₂	477i	449i	0.00
10	B₁	763	718	13.53
11	B₁	575	542	12.81
12	B₁	374i	352i	584.60
13	B₂	3866	3639	40.91
14	B₂	3722	3504	74.66
15	B₂	1679	1580	289.10
16	B₂	1474	1388	211.53
17	B₂	1019	959	10.18
18	B₂	565	532	15.93

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.368
N3	1.156	-0.601
N4	-1.156	-0.601
H5	2.020	-0.094
H6	1.176	-1.602
H7	-2.020	-0.094
H8	-1.176	-1.602

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2259	1.3745	1.3745	2.0341	2.1039	2.0341	2.1039
O2	1.2259		2.2835	2.2835	2.4941	3.1947	2.4941	3.1947
N3	1.3745	2.2835		2.3125	1.0017	1.0013	3.2167	2.5384
N4	1.3745	2.2835	2.3125		3.2167	2.5384	1.0017	1.0013
H5	2.0341	2.4941	1.0017	3.2167		1.7278	4.0407	3.5344
H6	2.1039	3.1947	1.0013	2.5384	1.7278		3.5344	2.3528
H7	2.0341	2.4941	3.2167	1.0017	4.0407	3.5344		1.7278
H8	2.1039	3.1947	2.5384	1.0013	3.5344	2.3528	1.7278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.885	C1	N3	H6	123.887
C1	N4	H7	116.885	C1	N4	H8	123.887
O2	C1	N3	122.732	O2	C1	N4	122.732
N3	C1	N4	114.535	H5	N3	H6	119.229
H7	N4	H8	119.229

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)