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	-303.120316
Energy at 298.15K	-303.130551
HF Energy	-302.087703
Nuclear repulsion energy	247.685767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3662	29.71
2	A	3191	3191	14.10
3	A	3152	3152	8.57
4	A	3070	3070	5.88
5	A	1809	1809	305.35
6	A	1533	1533	18.45
7	A	1497	1497	0.64
8	A	1486	1486	1.69
9	A	1455	1455	3.98
10	A	1218	1218	0.11
11	A	1194	1194	1.28
12	A	1147	1147	5.92
13	A	939	939	0.84
14	A	551	551	93.93
15	A	439	439	48.40
16	A	224	224	5.04
17	A	197	197	0.16
18	A	126	126	0.71
19	B	3660	3660	10.87
20	B	3191	3191	7.47
21	B	3153	3153	43.08
22	B	3069	3069	92.71
23	B	1591	1591	411.44
24	B	1510	1510	0.18
25	B	1488	1488	40.16
26	B	1459	1459	5.47
27	B	1292	1292	203.61
28	B	1168	1168	13.26
29	B	1153	1153	10.87
30	B	1063	1063	1.41
31	B	785	785	26.05
32	B	743	743	22.57
33	B	487	487	92.94
34	B	318	318	45.09
35	B	143	143	0.75
36	B	124	124	7.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.084
O2	0.000	0.000	1.306
N3	0.000	1.164	-0.674
N4	0.000	-1.164	-0.674
C5	-0.247	2.422	0.031
C6	0.247	-2.422	0.031
H7	-0.447	1.076	-1.576
H8	0.447	-1.076	-1.576
H9	-0.130	3.249	-0.682
H10	0.130	-3.249	-0.682
H11	0.493	2.534	0.832
H12	-0.493	-2.534	0.832
H13	-1.252	2.464	0.482
H14	1.252	-2.464	0.482

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2225	1.3886	1.3886	2.4349	2.4349	2.0282	2.0282	3.3403	3.3403	2.6882	2.6882	2.7927	2.7927
O2	1.2225		2.2966	2.2966	2.7482	2.7482	3.1092	3.1092	3.8112	3.8112	2.6250	2.6250	2.8845	2.8845
N3	1.3886	2.2966		2.3278	1.4627	3.6625	1.0111	2.4563	2.0888	4.4145	2.0950	4.0234	2.1434	4.0084
N4	1.3886	2.2966	2.3278		3.6625	1.4627	2.4563	1.0111	4.4145	2.0888	4.0234	2.0950	4.0084	2.1434
C5	2.4349	2.7482	1.4627	3.6625		4.8686	2.1054	3.9116	1.0983	5.7275	1.0967	5.0265	1.1025	5.1307
C6	2.4349	2.7482	3.6625	1.4627	4.8686		3.9116	2.1054	5.7275	1.0983	5.0265	1.0967	5.1307	1.1025
H7	2.0282	3.1092	1.0111	2.4563	2.1054	3.9116		2.3309	2.3704	4.4539	2.9683	4.3405	2.6098	4.4339
H8	2.0282	3.1092	2.4563	1.0111	3.9116	2.1054	2.3309		4.4539	2.3704	4.3405	2.9683	4.4339	2.6098
H9	3.3403	3.8112	2.0888	4.4145	1.0983	5.7275	2.3704	4.4539		6.5025	1.7868	5.9891	1.7974	5.9920
H10	3.3403	3.8112	4.4145	2.0888	5.7275	1.0983	4.4539	2.3704	6.5025		5.9891	1.7868	5.9920	1.7974
H11	2.6882	2.6250	2.0950	4.0234	1.0967	5.0265	2.9683	4.3405	1.7868	5.9891		5.1637	1.7814	5.0681
H12	2.6882	2.6250	4.0234	2.0950	5.0265	1.0967	4.3405	2.9683	5.9891	1.7868	5.1637		5.0681	1.7814
H13	2.7927	2.8845	2.1434	4.0084	1.1025	5.1307	2.6098	4.4339	1.7974	5.9920	1.7814	5.0681		5.5284
H14	2.7927	2.8845	4.0084	2.1434	5.1307	1.1025	4.4339	2.6098	5.9920	1.7974	5.0681	1.7814	5.5284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	117.267	C1	N3	H7	114.473
C1	N4	C6	117.267	C1	N4	H8	114.473
O2	C1	N3	123.051	O2	C1	N4	123.051
N3	C1	N4	113.899	N3	C5	H9	108.462
N3	C5	H11	109.039	N3	C5	H13	112.599
N4	C6	H10	108.462	N4	C6	H12	109.039
N4	C6	H14	112.599	C5	N3	H7	115.452
C6	N4	H8	115.452	H9	C5	H11	108.974
H9	C5	H13	109.513	H10	C6	H12	108.974
H10	C6	H14	109.513	H11	C5	H13	108.197
H12	C6	H14	108.197

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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