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	-264.526736
Energy at 298.15K	-264.534701
HF Energy	-264.526736
Nuclear repulsion energy	182.129907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3578	29.44
2	A	3591	3536	34.06
3	A	3515	3461	10.71
4	A	3072	3025	16.90
5	A	2992	2946	39.18
6	A	2950	2905	57.73
7	A	1720	1693	481.76
8	A	1596	1571	111.89
9	A	1492	1469	31.58
10	A	1462	1440	8.17
11	A	1452	1430	42.60
12	A	1417	1396	12.18
13	A	1364	1343	185.42
14	A	1173	1155	1.01
15	A	1128	1111	4.23
16	A	1108	1091	34.45
17	A	1047	1031	37.67
18	A	862	849	4.42
19	A	744	732	26.44
20	A	576	567	26.81
21	A	539	531	65.82
22	A	505	497	73.56
23	A	460	453	20.37
24	A	368	362	115.59
25	A	275	271	4.41
26	A	153	151	1.61
27	A	91	90	4.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.886	0.049	0.062
H2	-2.069	0.762	-0.753
H3	-2.703	-0.675	0.046
H4	-1.922	0.591	1.016
H5	-0.629	-1.663	-0.023
N6	-0.632	-0.661	-0.122
C7	0.628	-0.112	-0.015
H8	-0.085	1.813	-0.357
H9	1.589	1.653	-0.098
N10	0.665	1.276	0.053
O11	1.641	-0.801	0.046

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0981	1.0917	1.0978	2.1259	1.4528	2.5200	2.5555	3.8301	2.8308	3.6280
H2	1.0981		1.7620	1.7832	2.9134	2.1183	2.9292	2.2796	3.8208	2.8961	4.1041
H3	1.0917	1.7620		1.7756	2.2984	2.0779	3.3783	3.6339	4.8841	3.8923	4.3457
H4	1.0978	1.7832	1.7756		2.7994	2.1281	2.8394	2.5995	3.8337	2.8447	3.9470
H5	2.1259	2.9134	2.2984	2.7994		1.0074	1.9964	3.5342	3.9899	3.2128	2.4293
N6	1.4528	2.1183	2.0779	2.1281	1.0074		1.3780	2.5441	3.2067	2.3377	2.2833
C7	2.5200	2.9292	3.3783	2.8394	1.9964	1.3780		2.0809	2.0113	1.3908	1.2267
H8	2.5555	2.2796	3.6339	2.5995	3.5342	2.5441	2.0809		1.7008	1.0091	3.1578
H9	3.8301	3.8208	4.8841	3.8337	3.9899	3.2067	2.0113	1.7008		1.0088	2.4585
N10	2.8308	2.8961	3.8923	2.8447	3.2128	2.3377	1.3908	1.0091	1.0088		2.2952
O11	3.6280	4.1041	4.3457	3.9470	2.4293	2.2833	1.2267	3.1578	2.4585	2.2952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	118.443	C1	N6	C7	125.781
H2	C1	H3	107.150	H2	C1	H4	108.592
H2	C1	N6	111.527	H3	C1	H4	108.381
H3	C1	N6	108.665	H4	C1	N6	112.347
H5	N6	C7	112.705	N6	C7	N10	115.196
N6	C7	O11	122.369	C7	N10	H8	119.390
C7	N10	H9	112.932	H8	N10	H9	114.890
N10	C7	O11	122.416

All results from a given calculation for C₂H₆N₂O (Urea, methyl-)

using model chemistry: B97D3/aug-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	C	-0.367
2	H	0.175
3	H	0.150
4	H	0.180
5	H	0.014
6	N	0.125
7	C	0.303
8	H	0.083
9	H	0.017
10	N	-0.043
11	O	-0.637

	x	y	z	Total
	-3.652	1.977	-0.575	4.192
CHELPG
AIM
ESP

	x	y	z
x	9.138	-0.171	0.058
y	-0.171	7.950	0.023
z	0.058	0.023	5.601

<r²>	120.080
(<r²>)^1/2	10.958

All results from a given calculation for C2H6N2O (Urea, methyl-)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₆N₂O (Urea, methyl-)