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	-302.539552
Energy at 298.15K	-302.549493
HF Energy	-301.945385
Nuclear repulsion energy	248.199197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3776	3636	36.07
2	A	3624	3490	44.54
3	A	3180	3063	2.29
4	A	3146	3030	20.73
5	A	3101	2986	46.90
6	A	3095	2980	41.40
7	A	3017	2906	70.87
8	A	3000	2889	63.08
9	A	1703	1640	178.17
10	A	1636	1576	389.50
11	A	1564	1506	45.10
12	A	1554	1496	0.83
13	A	1547	1490	5.79
14	A	1535	1478	17.33
15	A	1512	1456	58.71
16	A	1483	1429	30.59
17	A	1438	1385	254.22
18	A	1283	1235	41.22
19	A	1282	1235	59.43
20	A	1181	1137	2.11
21	A	1147	1104	1.36
22	A	1107	1066	26.04
23	A	1085	1045	53.20
24	A	1021	984	17.12
25	A	739	712	1.32
26	A	719	692	39.94
27	A	583	561	5.26
28	A	509	490	130.91
29	A	502	483	19.03
30	A	406	391	21.03
31	A	347	334	136.12
32	A	293	282	80.61
33	A	197	190	2.57
34	A	149	143	0.14
35	A	101	97	1.54
36	A	69	66	21.01

Atom	x (Å)	y (Å)	z (Å)
H1	-2.602	0.740	0.038
O2	-1.272	-1.386	-0.048
C3	-0.772	-0.210	-0.005
N4	0.605	0.042	-0.008
H5	-1.284	1.856	0.264
N6	-1.605	0.927	0.023
H7	2.194	-1.028	0.946
H8	2.188	-1.121	-0.853
H9	0.963	-2.028	0.097
C10	1.551	-1.103	0.050
H11	0.667	2.024	-0.814
H12	2.236	1.337	-0.320
H13	1.104	1.925	0.934
C14	1.172	1.412	-0.046

	H1	O2	C3	N4	H5	N6	H7	H8	H9	C10	H11	H12	H13	C14
H1		2.5091	2.0624	3.2822	1.7420	1.0143	5.1909	5.2155	4.5138	4.5432	3.6140	4.8873	3.9929	3.8340
O2	2.5091		1.2777	2.3586	3.2570	2.3378	3.6228	3.5620	2.3296	2.8384	3.9964	4.4482	4.1916	3.7147
C3	2.0624	1.2777		1.4001	2.1461	1.4103	3.2199	3.2110	2.5149	2.4890	2.7782	3.3969	2.9938	2.5325
N4	3.2822	2.3586	1.4001		2.6328	2.3808	2.1395	2.1389	2.1040	1.4862	2.1402	2.1052	2.1634	1.4830
H5	1.7420	3.2570	2.1461	2.6328		1.0121	4.5688	4.7082	4.4906	4.1031	2.2352	3.6052	2.4814	2.5146
N6	1.0143	2.3378	1.4103	2.3808	1.0121		4.3706	4.3991	3.9159	3.7524	2.6584	3.8777	3.0275	2.8199
H7	5.1909	3.6228	3.2199	2.1395	4.5688	4.3706		1.8014	1.7992	1.1053	3.8391	2.6820	3.1468	2.8248
H8	5.2155	3.5620	3.2110	2.1389	4.7082	4.3991	1.8014		1.7964	1.1052	3.4938	2.5156	3.6943	2.8465
H9	4.5138	2.3296	2.5149	2.1040	4.4906	3.9159	1.7992	1.7964		1.0979	4.1640	3.6218	4.0432	3.4499
C10	4.5432	2.8384	2.4890	1.4862	4.1031	3.7524	1.1053	1.1052	1.0979		3.3618	2.5603	3.1853	2.5449
H11	3.6140	3.9964	2.7782	2.1402	2.2352	2.6584	3.8391	3.4938	4.1640	3.3618		1.7823	1.8051	1.1040
H12	4.8873	4.4482	3.3969	2.1052	3.6052	3.8777	2.6820	2.5156	3.6218	2.5603	1.7823		1.7886	1.1011
H13	3.9929	4.1916	2.9938	2.1634	2.4814	3.0275	3.1468	3.6943	4.0432	3.1853	1.8051	1.7886		1.1084
C14	3.8340	3.7147	2.5325	1.4830	2.5146	2.8199	2.8248	2.8465	3.4499	2.5449	1.1040	1.1011	1.1084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N6	C3	115.589	H1	N6	H5	118.552
O2	C3	N4	123.409	O2	C3	N6	120.776
C3	N4	C10	119.130	C3	N4	C14	122.876
C3	N6	H5	123.908	N4	C3	N6	115.804
N4	C10	H7	110.439	N4	C10	H8	110.388
N4	C10	H9	108.082	N4	C14	H11	110.792
N4	C14	H12	108.200	N4	C14	H13	112.394
H7	C10	H8	109.158	H7	C10	H9	109.497
H8	C10	H9	109.254	C10	N4	C14	117.987
H11	C14	H12	107.852	H11	C14	H13	109.352
H12	C14	H13	108.103

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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