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	-303.649310
Energy at 298.15K	-303.640669
HF Energy	-302.042450
Nuclear repulsion energy	250.164641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3857	3634	32.34
2	A	3338	3146	18.62
3	A	3281	3092	22.62
4	A	3214	3028	5.46
5	A	1961	1847	338.41
6	A	1679	1582	29.38
7	A	1644	1549	1.62
8	A	1638	1543	2.86
9	A	1602	1510	2.32
10	A	1318	1242	0.00
11	A	1277	1203	1.96
12	A	1252	1180	6.78
13	A	1007	949	1.46
14	A	568	535	72.29
15	A	452	426	66.41
16	A	241	227	4.78
17	A	211	199	0.01
18	A	122	115	0.14
19	B	3853	3630	12.18
20	B	3338	3145	13.78
21	B	3281	3092	76.05
22	B	3213	3027	119.12
23	B	1731	1631	472.42
24	B	1656	1560	3.84
25	B	1637	1543	50.10
26	B	1606	1514	9.73
27	B	1390	1309	266.57
28	B	1273	1199	18.96
29	B	1254	1181	14.49
30	B	1117	1053	5.25
31	B	862	812	67.76
32	B	794	748	23.88
33	B	534	504	135.54
34	B	345	326	46.75
35	B	135	127	1.22
36	B	130	122	9.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.089
O2	0.000	0.000	1.318
N3	0.000	1.158	-0.673
N4	0.000	-1.158	-0.673
C5	-0.241	2.413	0.023
C6	0.241	-2.413	0.023
H7	-0.451	1.071	-1.576
H8	0.451	-1.071	-1.576
H9	-0.038	3.236	-0.664
H10	0.038	-3.236	-0.664
H11	0.441	2.476	0.868
H12	-0.441	-2.476	0.868
H13	-1.265	2.500	0.403
H14	1.265	-2.500	0.403

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2296	1.3862	1.3862	2.4259	2.4259	2.0306	2.0306	3.3229	3.3229	2.6329	2.6329	2.8192	2.8192
O2	1.2296		2.3034	2.3034	2.7494	2.7494	3.1192	3.1192	3.7953	3.7953	2.5547	2.5547	2.9472	2.9472
N3	1.3862	2.3034		2.3169	1.4546	3.6465	1.0136	2.4479	2.0783	4.3950	2.0748	3.9720	2.1348	4.0174
N4	1.3862	2.3034	2.3169		3.6465	1.4546	2.4479	1.0136	4.3950	2.0783	3.9720	2.0748	4.0174	2.1348
C5	2.4259	2.7494	1.4546	3.6465		4.8501	2.0977	3.8958	1.0912	5.6978	1.0886	4.9654	1.0958	5.1525
C6	2.4259	2.7494	3.6465	1.4546	4.8501		3.8958	2.0977	5.6978	1.0912	4.9654	1.0886	5.1525	1.0958
H7	2.0306	3.1192	1.0136	2.4479	2.0977	3.8958		2.3249	2.3852	4.4305	2.9570	4.3081	2.5732	4.4290
H8	2.0306	3.1192	2.4479	1.0136	3.8958	2.0977	2.3249		4.4305	2.3852	4.3081	2.9570	4.4290	2.5732
H9	3.3229	3.7953	2.0783	4.3950	1.0912	5.6978	2.3852	4.4305		6.4731	1.7767	5.9278	1.7853	5.9782
H10	3.3229	3.7953	4.3950	2.0783	5.6978	1.0912	4.4305	2.3852	6.4731		5.9278	1.7767	5.9782	1.7853
H11	2.6329	2.5547	2.0748	3.9720	1.0886	4.9654	2.9570	4.3081	1.7767	5.9278		5.0295	1.7690	5.0645
H12	2.6329	2.5547	3.9720	2.0748	4.9654	1.0886	4.3081	2.9570	5.9278	1.7767	5.0295		5.0645	1.7690
H13	2.8192	2.9472	2.1348	4.0174	1.0958	5.1525	2.5732	4.4290	1.7853	5.9782	1.7690	5.0645		5.6031
H14	2.8192	2.9472	4.0174	2.1348	5.1525	1.0958	4.4290	2.5732	5.9782	1.7853	5.0645	1.7690	5.6031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.187	C1	N3	H7	116.102
C1	N4	C6	119.187	C1	N4	H8	116.102
O2	C1	N3	122.965	O2	C1	N4	122.965
N3	C1	N4	114.070	N3	C5	H9	108.512
N3	C5	H11	108.267	N3	C5	H13	113.837
N4	C6	H10	108.512	N4	C6	H12	108.267
N4	C6	H14	113.837	C5	N3	H7	115.443
C6	N4	H8	115.443	H9	C5	H11	108.555
H9	C5	H13	109.108	H10	C6	H12	108.555
H10	C6	H14	109.108	H11	C5	H13	108.445
H12	C6	H14	108.445

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

using model chemistry: G3

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: G3

States and conformations

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