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	2	no	CS	¹A^'
1	3	no	C2V	¹A₁

	hartrees
Energy at 0K	-224.772584
Energy at 298.15K	-224.778746
HF Energy	-224.028334
Nuclear repulsion energy	122.649712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3668	3562
2	A	3549	3447
3	A	1781	1729
4	A	1621	1574
5	A	1182	1148
6	A	941	914
7	A	608	591
8	A	468	454
9	A	373	363
10	B	3668	3562
11	B	3547	3445
12	B	1629	1582
13	B	1407	1366
14	B	1061	1030
15	B	772	750
16	B	575	559
17	B	543	528
18	B	432	419

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.374
N3	0.000	1.170	-0.622
N4	0.000	-1.170	-0.622
H5	0.238	1.988	-0.069
H6	0.500	1.118	-1.505
H7	-0.238	-1.988	-0.069
H8	-0.500	-1.118	-1.505

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2279	1.3995	1.3995	2.0135	2.0558	2.0135	2.0558
O2	1.2279		2.3135	2.3135	2.4676	3.1287	2.4676	3.1287
N3	1.3995	2.3135		2.3399	1.0158	1.0162	3.2147	2.5032
N4	1.3995	2.3135	2.3399		3.2147	2.5032	1.0158	1.0162
H5	2.0135	2.4676	1.0158	3.2147		1.6995	4.0041	3.5009
H6	2.0558	3.1287	1.0162	2.5032	1.6995		3.5009	2.4502
H7	2.0135	2.4676	3.2147	1.0158	4.0041	3.5009		1.6995
H8	2.0558	3.1287	2.5032	1.0162	3.5009	2.4502	1.6995

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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	111.973	C1	N3	H6	115.742
C1	N4	H7	111.973	C1	N4	H8	115.742
O2	C1	N3	123.281	O2	C1	N4	123.281
N3	C1	N4	113.438	H5	N3	H6	113.514
H7	N4	H8	113.514

	hartrees
Energy at 0K	-224.770653
Energy at 298.15K	-224.776430
HF Energy	-224.026846
Nuclear repulsion energy	122.695764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3697	3590
2	A'	3572	3469
3	A'	1769	1718
4	A'	1633	1586
5	A'	1175	1141
6	A'	949	922
7	A'	757	735
8	A'	526	511
9	A'	482	468
10	A'	432	420
11	A"	3694	3588
12	A"	3564	3462
13	A"	1622	1575
14	A"	1411	1370
15	A"	1025	996
16	A"	563	547
17	A"	428	416
18	A"	187	182

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.141	0.000
O2	0.044	1.370	0.000
N3	0.044	-0.611	1.174
N4	0.044	-0.611	-1.174
H5	-0.188	-0.072	2.001
H6	-0.321	-1.557	1.160
H7	-0.188	-0.072	-2.001
H8	-0.321	-1.557	-1.160

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2296	1.3945	1.3945	2.0218	2.0826	2.0218	2.0826
O2	1.2296		2.3027	2.3027	2.4774	3.1697	2.4774	3.1697
N3	1.3945	2.3027		2.3475	1.0141	1.0140	3.2285	2.5445
N4	1.3945	2.3027	2.3475		3.2285	2.5445	1.0141	1.0140
H5	2.0218	2.4774	1.0141	3.2285		1.7117	4.0019	3.4949
H6	2.0826	3.1697	1.0140	2.5445	1.7117		3.4949	2.3201
H7	2.0218	2.4774	3.2285	1.0141	4.0019	3.4949		1.7117
H8	2.0826	3.1697	2.5445	1.0140	3.4949	2.3201	1.7117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.207	C1	N3	H6	118.842
C1	N4	H7	113.207	C1	N4	H8	118.842
O2	C1	N3	122.567	O2	C1	N4	122.567
N3	C1	N4	114.646	H5	N3	H6	115.123
H7	N4	H8	115.123

	hartrees
Energy at 0K	-224.769391
Energy at 298.15K
HF Energy	-224.026951
Nuclear repulsion energy	122.945257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3764	3656
2	A₁	3622	3518
3	A₁	1759	1708
4	A₁	1624	1578
5	A₁	1135	1102
6	A₁	966	938
7	A₁	470	457
8	A₂	361	351
9	A₂	418i	406i
10	B₁	759	737
11	B₁	561	545
12	B₁	342i	332i
13	B₂	3762	3654
14	B₂	3615	3511
15	B₂	1627	1580
16	B₂	1421	1380
17	B₂	988	959
18	B₂	554	538

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.374
N3	1.166	-0.602
N4	-1.166	-0.602
H5	2.037	-0.092
H6	1.182	-1.612
H7	-2.037	-0.092
H8	-1.182	-1.612

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2322	1.3829	1.3829	2.0500	2.1143	2.0500	2.1143
O2	1.2322		2.2945	2.2945	2.5093	3.2109	2.5093	3.2109
N3	1.3829	2.2945		2.3311	1.0096	1.0093	3.2426	2.5549
N4	1.3829	2.2945	2.3311		3.2426	2.5549	1.0096	1.0093
H5	2.0500	2.5093	1.0096	3.2426		1.7437	4.0732	3.5589
H6	2.1143	3.2109	1.0093	2.5549	1.7437		3.5589	2.3631
H7	2.0500	2.5093	3.2426	1.0096	4.0732	3.5589		1.7437
H8	2.1143	3.2109	2.5549	1.0093	3.5589	2.3631	1.7437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.071	C1	N3	H6	123.465
C1	N4	H7	117.071	C1	N4	H8	123.465
O2	C1	N3	122.557	O2	C1	N4	122.557
N3	C1	N4	114.886	H5	N3	H6	119.463
H7	N4	H8	119.463

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)