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	-302.535820
Energy at 298.15K	-302.545702
HF Energy	-301.903026
Nuclear repulsion energy	245.245802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3680	3680	26.36
2	A	3174	3174	10.45
3	A	3118	3118	12.35
4	A	3047	3047	1.79
5	A	1738	1738	211.00
6	A	1592	1592	38.83
7	A	1564	1564	4.17
8	A	1551	1551	14.99
9	A	1505	1505	26.03
10	A	1226	1226	0.40
11	A	1207	1207	6.83
12	A	1191	1191	5.75
13	A	940	940	2.53
14	A	508	508	12.87
15	A	362	362	77.77
16	A	236	236	2.59
17	A	179	179	0.13
18	A	64	64	0.01
19	B	3676	3676	10.59
20	B	3174	3174	5.85
21	B	3118	3118	65.29
22	B	3046	3046	108.78
23	B	1630	1630	411.88
24	B	1580	1580	12.47
25	B	1554	1554	69.33
26	B	1513	1513	8.54
27	B	1338	1338	247.54
28	B	1200	1200	6.90
29	B	1190	1190	26.16
30	B	1056	1056	1.49
31	B	736	736	77.11
32	B	725	725	1.15
33	B	496	496	258.64
34	B	343	343	43.79
35	B	126	126	13.86
36	B	70	70	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.086
O2	0.000	0.000	1.343
N3	0.015	1.169	-0.660
N4	-0.015	-1.169	-0.660
C5	0.000	2.476	0.011
C6	0.000	-2.476	0.011
H7	-0.265	1.132	-1.629
H8	0.265	-1.132	-1.629
H9	0.433	3.226	-0.663
H10	-0.433	-3.226	-0.663
H11	0.610	2.406	0.917
H12	-0.610	-2.406	0.917
H13	-1.015	2.790	0.302
H14	1.015	-2.790	0.302

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2570	1.3864	1.3864	2.4771	2.4771	2.0716	2.0716	3.3404	3.3404	2.6176	2.6176	2.9765	2.9765
O2	1.2570		2.3190	2.3190	2.8115	2.8115	3.1910	3.1910	3.8237	3.8237	2.5182	2.5182	3.1460	3.1460
N3	1.3864	2.3190		2.3372	1.4697	3.7058	1.0092	2.5084	2.1000	4.4178	2.0914	3.9567	2.1481	4.1944
N4	1.3864	2.3190	2.3372		3.7058	1.4697	2.5084	1.0092	4.4178	2.1000	3.9567	2.0914	4.1944	2.1481
C5	2.4771	2.8115	1.4697	3.7058		4.9520	2.1371	3.9718	1.0977	5.7585	1.0949	5.0026	1.1015	5.3706
C6	2.4771	2.8115	3.7058	1.4697	4.9520		3.9718	2.1371	5.7585	1.0977	5.0026	1.0949	5.3706	1.1015
H7	2.0716	3.1910	1.0092	2.5084	2.1371	3.9718		2.3245	2.4102	4.4671	2.9789	4.3723	2.6532	4.5545
H8	2.0716	3.1910	2.5084	1.0092	3.9718	2.1371	2.3245		4.4671	2.4102	4.3723	2.9789	4.5545	2.6532
H9	3.3404	3.8237	2.1000	4.4178	1.0977	5.7585	2.4102	4.4671		6.5108	1.7895	5.9421	1.7939	6.1208
H10	3.3404	3.8237	4.4178	2.1000	5.7585	1.0977	4.4671	2.4102	6.5108		5.9421	1.7895	6.1208	1.7939
H11	2.6176	2.5182	2.0914	3.9567	1.0949	5.0026	2.9789	4.3723	1.7895	5.9421		4.9639	1.7799	5.2476
H12	2.6176	2.5182	3.9567	2.0914	5.0026	1.0949	4.3723	2.9789	5.9421	1.7895	4.9639		5.2476	1.7799
H13	2.9765	3.1460	2.1481	4.1944	1.1015	5.3706	2.6532	4.5545	1.7939	6.1208	1.7799	5.2476		5.9374
H14	2.9765	3.1460	4.1944	2.1481	5.3706	1.1015	4.5545	2.6532	6.1208	1.7939	5.2476	1.7799	5.9374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	120.264	C1	N3	H7	118.869
C1	N4	C6	120.264	C1	N4	H8	118.869
O2	C1	N3	122.553	O2	C1	N4	122.553
N3	C1	N4	114.894	N3	C5	H9	108.900
N3	C5	H11	108.382	N3	C5	H13	112.532
N4	C6	H10	108.900	N4	C6	H12	108.382
N4	C6	H14	112.532	C5	N3	H7	117.908
C6	N4	H8	117.908	H9	C5	H11	109.409
H9	C5	H13	109.318	H10	C6	H12	109.409
H10	C6	H14	109.318	H11	C5	H13	108.257
H12	C6	H14	108.257

All results from a given calculation for NH(CH₃)CONH(CH₃) (Urea, N,N'-dimethyl-)

using model chemistry: MP3=FULL/6-31G

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

All results from a given calculation for NH(CH3)CONH(CH3) (Urea, N,N'-dimethyl-)

using model chemistry: MP3=FULL/6-31G

States and conformations

All results from a given calculation for NH(CH₃)CONH(CH₃) (Urea, N,N'-dimethyl-)