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	-303.110680
Energy at 298.15K	-303.121032
HF Energy	-302.118677
Nuclear repulsion energy	254.234687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3541	24.45
2	A	3609	3429	23.06
3	A	3219	3059	3.79
4	A	3190	3031	23.10
5	A	3146	2990	23.20
6	A	3145	2989	35.01
7	A	3050	2898	70.17
8	A	3047	2895	35.46
9	A	1808	1718	334.19
10	A	1639	1558	145.71
11	A	1549	1472	45.66
12	A	1523	1448	9.25
13	A	1520	1444	8.01
14	A	1512	1437	30.86
15	A	1499	1424	29.97
16	A	1459	1387	2.70
17	A	1434	1363	196.83
18	A	1307	1242	28.31
19	A	1281	1217	24.43
20	A	1192	1132	16.41
21	A	1142	1085	5.37
22	A	1117	1062	66.03
23	A	1096	1041	12.11
24	A	1038	986	18.87
25	A	807	767	81.03
26	A	790	750	10.61
27	A	648	616	157.10
28	A	600	570	26.79
29	A	509	483	4.45
30	A	445	423	21.73
31	A	404	384	16.41
32	A	328	312	7.37
33	A	237	225	21.98
34	A	159	151	1.43
35	A	135	128	1.22
36	A	35	34	6.11

Atom	x (Å)	y (Å)	z (Å)
H1	-2.562	0.595	-0.063
O2	-1.164	-1.354	0.150
C3	-0.751	-0.220	-0.027
N4	0.587	0.079	-0.250
H5	-1.373	1.632	-0.645
N6	-1.598	0.891	0.002
H7	1.727	-1.200	1.009
H8	2.432	-0.826	-0.588
H9	1.048	-1.942	-0.451
C10	1.503	-1.037	-0.054
H11	0.557	2.197	-0.258
H12	2.148	1.445	-0.216
H13	1.147	1.480	1.256
C14	1.126	1.368	0.163

	H1	O2	C3	N4	H5	N6	H7	H8	H9	C10	H11	H12	H13	C14
H1		2.4078	1.9856	3.1958	1.6810	1.0103	4.7715	5.2188	4.4292	4.3797	3.5113	4.7882	4.0343	3.7748
O2	2.4078		1.2203	2.2978	3.0973	2.2912	3.0204	3.7094	2.3667	2.6935	3.9672	4.3519	3.8207	3.5574
C3	1.9856	1.2203		1.3888	2.0486	1.3966	2.8597	3.2891	2.5267	2.3977	2.7575	3.3484	2.8529	2.4660
N4	3.1958	2.2978	1.3888		2.5316	2.3441	2.1264	2.0833	2.0829	1.4569	2.1181	2.0748	2.1321	1.4570
H5	1.6810	3.0973	2.0486	2.5316		1.0091	4.5130	4.5309	4.3216	3.9677	2.0479	3.5522	3.1598	2.6399
N6	1.0103	2.2912	1.3966	2.3441	1.0091		4.0547	4.4203	3.9028	3.6513	2.5330	3.7928	3.0743	2.7702
H7	4.7715	3.0204	2.8597	2.1264	4.5130	4.0547		1.7855	1.7732	1.0990	3.8094	2.9446	2.7535	2.7694
H8	5.2188	3.7094	3.2891	2.0833	4.5309	4.4203	1.7855		1.7835	1.0926	3.5729	2.3190	3.2210	2.6616
H9	4.4292	2.3667	2.5267	2.0829	4.3216	3.9028	1.7732	1.7835		1.0879	4.1726	3.5691	3.8260	3.3674
C10	4.3797	2.6935	2.3977	1.4569	3.9677	3.6513	1.0990	1.0926	1.0879		3.3753	2.5694	2.8603	2.4437
H11	3.5113	3.9672	2.7575	2.1181	2.0479	2.5330	3.8094	3.5729	4.1726	3.3753		1.7603	1.7755	1.0902
H12	4.7882	4.3519	3.3484	2.0748	3.5522	3.7928	2.9446	2.3190	3.5691	2.5694	1.7603		1.7803	1.0924
H13	4.0343	3.8207	2.8529	2.1321	3.1598	3.0743	2.7535	3.2210	3.8260	2.8603	1.7755	1.7803		1.0989
C14	3.7748	3.5574	2.4660	1.4570	2.6399	2.7702	2.7694	2.6616	3.3674	2.4437	1.0902	1.0924	1.0989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N6	C3	110.127	H1	N6	H5	112.695
O2	C3	N4	123.316	O2	C3	N6	122.070
C3	N4	C10	114.800	C3	N4	C14	120.097
C3	N6	H5	115.827	N4	C3	N6	114.605
N4	C10	H7	111.839	N4	C10	H8	108.762
N4	C10	H9	109.009	N4	C14	H11	111.707
N4	C14	H12	108.094	N4	C14	H13	112.304
H7	C10	H8	109.110	H7	C10	H9	108.347
H8	C10	H9	109.757	C10	N4	C14	113.994
H11	C14	H12	107.521	H11	C14	H13	108.397
H12	C14	H13	108.667

All results from a given calculation for N(CH₃)₂CONH₂ (Urea, N,N-dimethyl-)

using model chemistry: MP2/6-311G**

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 N(CH3)2CONH2 (Urea, N,N-dimethyl-)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for N(CH₃)₂CONH₂ (Urea, N,N-dimethyl-)