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	-303.669296
Energy at 298.15K	-303.679412
HF Energy	-303.342809
Nuclear repulsion energy	248.118452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3629	17.98
2	A	3176	3176	10.43
3	A	3120	3120	9.42
4	A	3038	3038	4.17
5	A	1784	1784	234.95
6	A	1544	1544	18.30
7	A	1511	1511	0.27
8	A	1490	1490	5.70
9	A	1461	1461	9.05
10	A	1207	1207	0.03
11	A	1184	1184	0.90
12	A	1153	1153	8.40
13	A	930	930	0.89
14	A	552	552	89.94
15	A	445	445	41.07
16	A	228	228	2.91
17	A	192	192	0.15
18	A	94	94	0.43
19	B	3625	3625	9.44
20	B	3176	3176	4.63
21	B	3120	3120	59.93
22	B	3037	3037	125.85
23	B	1575	1575	304.45
24	B	1525	1525	13.07
25	B	1503	1503	88.42
26	B	1465	1465	7.37
27	B	1266	1266	245.75
28	B	1165	1165	32.20
29	B	1153	1153	6.52
30	B	1051	1051	1.12
31	B	768	768	26.91
32	B	739	739	21.06
33	B	508	508	107.66
34	B	329	329	44.82
35	B	125	125	8.08
36	B	100	100	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.099
O2	0.000	0.000	1.319
N3	0.000	1.159	-0.663
N4	0.000	-1.159	-0.663
C5	-0.242	2.426	0.012
C6	0.242	-2.426	0.012
H7	-0.414	1.068	-1.578
H8	0.414	-1.068	-1.578
H9	0.073	3.242	-0.639
H10	-0.073	-3.242	-0.639
H11	0.351	2.448	0.924
H12	-0.351	-2.448	0.924
H13	-1.292	2.568	0.287
H14	1.292	-2.568	0.287

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2197	1.3869	1.3869	2.4394	2.4394	2.0314	2.0314	3.3256	3.3256	2.6064	2.6064	2.8811	2.8811
O2	1.2197		2.2958	2.2958	2.7660	2.7660	3.1155	3.1155	3.7879	3.7879	2.5038	2.5038	3.0545	3.0545
N3	1.3869	2.2958		2.3171	1.4561	3.6555	1.0086	2.4428	2.0847	4.4011	2.0744	3.9554	2.1355	4.0573
N4	1.3869	2.2958	2.3171		3.6555	1.4561	2.4428	1.0086	4.4011	2.0847	3.9554	2.0744	4.0573	2.1355
C5	2.4394	2.7660	1.4561	3.6555		4.8758	2.0983	3.8945	1.0904	5.7075	1.0874	4.9592	1.0954	5.2316
C6	2.4394	2.7660	3.6555	1.4561	4.8758		3.8945	2.0983	5.7075	1.0904	4.9592	1.0874	5.2316	1.0954
H7	2.0314	3.1155	1.0086	2.4428	2.0983	3.8945		2.2910	2.4178	4.4242	2.9579	4.3157	2.5500	4.4288
H8	2.0314	3.1155	2.4428	1.0086	3.8945	2.0983	2.2910		4.4242	2.4178	4.3157	2.9579	4.4288	2.5500
H9	3.3256	3.7879	2.0847	4.4011	1.0904	5.7075	2.4178	4.4242		6.4854	1.7749	5.9153	1.7824	6.0083
H10	3.3256	3.7879	4.4011	2.0847	5.7075	1.0904	4.4242	2.4178	6.4854		5.9153	1.7749	6.0083	1.7824
H11	2.6064	2.5038	2.0744	3.9554	1.0874	4.9592	2.9579	4.3157	1.7749	5.9153		4.9450	1.7660	5.1429
H12	2.6064	2.5038	3.9554	2.0744	4.9592	1.0874	4.3157	2.9579	5.9153	1.7749	4.9450		5.1429	1.7660
H13	2.8811	3.0545	2.1355	4.0573	1.0954	5.2316	2.5500	4.4288	1.7824	6.0083	1.7660	5.1429		5.7500
H14	2.8811	3.0545	4.0573	2.1355	5.2316	1.0954	4.4288	2.5500	6.0083	1.7824	5.1429	1.7660	5.7500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.175	C1	N3	H7	115.078
C1	N4	C6	118.175	C1	N4	H8	115.078
O2	C1	N3	123.345	O2	C1	N4	123.345
N3	C1	N4	113.311	N3	C5	H9	109.057
N3	C5	H11	108.409	N3	C5	H13	112.873
N4	C6	H10	109.057	N4	C6	H12	108.409
N4	C6	H14	112.873	C5	N3	H7	115.517
C6	N4	H8	115.517	H9	C5	H11	109.171
H9	C5	H13	109.266	H10	C6	H12	109.171
H10	C6	H14	109.266	H11	C5	H13	108.001
H12	C6	H14	108.001

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

using model chemistry: B2PLYP/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

Number	Element	Mulliken
1	C	0.522
2	O	-0.407
3	N	-0.442
4	N	-0.442
5	C	-0.169
6	C	-0.169
7	H	0.205
8	H	0.205
9	H	0.105
10	H	0.105
11	H	0.136
12	H	0.136
13	H	0.107
14	H	0.107

	x	y	z
x	5.517	-0.461	0.000
y	-0.461	9.695	0.000
z	0.000	0.000	7.467

<r²>	192.393
(<r²>)^1/2	13.871

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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