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	-303.856271
Energy at 298.15K	-303.866434
HF Energy	-303.856271
Nuclear repulsion energy	249.105695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3655	3458	39.81
2	A	3168	2998	7.61
3	A	3132	2963	5.99
4	A	3056	2891	4.42
5	A	1806	1709	311.27
6	A	1537	1454	19.69
7	A	1503	1422	0.08
8	A	1485	1405	9.72
9	A	1461	1383	4.71
10	A	1219	1154	0.56
11	A	1195	1131	2.48
12	A	1154	1092	5.68
13	A	945	894	2.89
14	A	532	503	51.68
15	A	416	394	67.11
16	A	230	218	4.77
17	A	197	186	0.01
18	A	111	105	0.12
19	B	3652	3455	13.16
20	B	3168	2998	3.78
21	B	3132	2964	32.55
22	B	3055	2891	82.60
23	B	1576	1491	440.84
24	B	1520	1439	8.83
25	B	1497	1416	70.65
26	B	1466	1387	6.68
27	B	1276	1208	192.31
28	B	1167	1104	20.96
29	B	1154	1092	6.19
30	B	1067	1009	1.37
31	B	782	740	23.79
32	B	742	702	18.12
33	B	484	458	121.10
34	B	331	313	46.92
35	B	137	129	5.37
36	B	116	110	6.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.084
O2	0.000	0.000	1.299
N3	0.000	1.158	-0.664
N4	0.000	-1.158	-0.664
C5	-0.201	2.418	0.028
C6	0.201	-2.418	0.028
H7	-0.384	1.088	-1.593
H8	0.384	-1.088	-1.593
H9	-0.001	3.235	-0.664
H10	0.001	-3.235	-0.664
H11	0.500	2.479	0.858
H12	-0.500	-2.479	0.858
H13	-1.212	2.519	0.430
H14	1.212	-2.519	0.430

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2145	1.3783	1.3783	2.4274	2.4274	2.0354	2.0354	3.3199	3.3199	2.6441	2.6441	2.8167	2.8167
O2	1.2145		2.2785	2.2785	2.7393	2.7393	3.1131	3.1131	3.7834	3.7834	2.5665	2.5665	2.9274	2.9274
N3	1.3783	2.2785		2.3155	1.4518	3.6479	1.0077	2.4603	2.0768	4.3923	2.0758	3.9733	2.1255	4.0228
N4	1.3783	2.2785	2.3155		3.6479	1.4518	2.4603	1.0077	4.3923	2.0768	3.9733	2.0758	4.0228	2.1255
C5	2.4274	2.7393	1.4518	3.6479		4.8534	2.1050	3.9066	1.0885	5.6987	1.0875	4.9757	1.0931	5.1512
C6	2.4274	2.7393	3.6479	1.4518	4.8534		3.9066	2.1050	5.6987	1.0885	4.9757	1.0875	5.1512	1.0931
H7	2.0354	3.1131	1.0077	2.4603	2.1050	3.9066		2.3069	2.3702	4.4376	2.9529	4.3286	2.6125	4.4323
H8	2.0354	3.1131	2.4603	1.0077	3.9066	2.1050	2.3069		4.4376	2.3702	4.3286	2.9529	4.4323	2.6125
H9	3.3199	3.7834	2.0768	4.3923	1.0885	5.6987	2.3702	4.4376		6.4691	1.7714	5.9333	1.7821	5.9808
H10	3.3199	3.7834	4.3923	2.0768	5.6987	1.0885	4.4376	2.3702	6.4691		5.9333	1.7714	5.9808	1.7821
H11	2.6441	2.5665	2.0758	3.9733	1.0875	4.9757	2.9529	4.3286	1.7714	5.9333		5.0567	1.7650	5.0661
H12	2.6441	2.5665	3.9733	2.0758	4.9757	1.0875	4.3286	2.9529	5.9333	1.7714	5.0567		5.0661	1.7650
H13	2.8167	2.9274	2.1255	4.0228	1.0931	5.1512	2.6125	4.4323	1.7821	5.9808	1.7650	5.0661		5.5908
H14	2.8167	2.9274	4.0228	2.1255	5.1512	1.0931	4.4323	2.6125	5.9808	1.7821	5.0661	1.7650	5.5908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.092	C1	N3	H7	116.227
C1	N4	C6	118.092	C1	N4	H8	116.227
O2	C1	N3	122.861	O2	C1	N4	122.861
N3	C1	N4	114.278	N3	C5	H9	108.836
N3	C5	H11	108.816	N3	C5	H13	112.510
N4	C6	H10	108.836	N4	C6	H12	108.816
N4	C6	H14	112.510	C5	N3	H7	116.547
C6	N4	H8	116.547	H9	C5	H11	108.988
H9	C5	H13	109.552	H10	C6	H12	108.988
H10	C6	H14	109.552	H11	C5	H13	108.079
H12	C6	H14	108.079

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

using model chemistry: M06-2X/TZVP

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

Number	Element	Mulliken
1	C	0.416
2	O	-0.445
3	N	-0.391
4	N	-0.391
5	C	-0.279
6	C	-0.279
7	H	0.246
8	H	0.246
9	H	0.129
10	H	0.129
11	H	0.164
12	H	0.164
13	H	0.146
14	H	0.146

	x	y	z
x	6.101	-0.372	0.000
y	-0.372	9.747	0.000
z	0.000	0.000	7.874

<r²>	191.000
(<r²>)^1/2	13.820

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

using model chemistry: M06-2X/TZVP

States and conformations

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