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	-303.774652
Energy at 298.15K	-303.784473
HF Energy	-303.774652
Nuclear repulsion energy	245.324187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3488	3461	2.84
2	A	3090	3066	8.00
3	A	3019	2995	7.69
4	A	2939	2916	2.71
5	A	1720	1707	185.11
6	A	1499	1487	14.61
7	A	1471	1460	0.11
8	A	1436	1424	7.22
9	A	1410	1399	11.46
10	A	1153	1144	0.78
11	A	1139	1131	0.37
12	A	1111	1102	6.91
13	A	891	885	0.86
14	A	517	513	54.35
15	A	421	417	38.33
16	A	222	221	2.32
17	A	176	174	0.03
18	A	81	80	0.39
19	B	3483	3456	4.89
20	B	3090	3066	1.79
21	B	3019	2995	72.88
22	B	2938	2915	156.38
23	B	1517	1505	154.75
24	B	1478	1467	14.03
25	B	1458	1446	164.84
26	B	1413	1402	11.28
27	B	1206	1197	274.38
28	B	1124	1116	36.45
29	B	1107	1098	12.88
30	B	1005	998	1.16
31	B	716	711	2.47
32	B	705	700	35.50
33	B	488	484	113.93
34	B	322	320	46.76
35	B	118	117	8.61
36	B	84	83	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.106
O2	0.000	0.000	1.344
N3	0.000	1.172	-0.664
N4	0.000	-1.172	-0.664
C5	-0.252	2.455	0.001
C6	0.252	-2.455	0.001
H7	-0.381	1.083	-1.605
H8	0.381	-1.083	-1.605
H9	0.183	3.271	-0.596
H10	-0.183	-3.271	-0.596
H11	0.231	2.425	0.985
H12	-0.231	-2.425	0.985
H13	-1.328	2.661	0.156
H14	1.328	-2.661	0.156

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2381	1.4021	1.4021	2.4703	2.4703	2.0612	2.0612	3.3504	3.3504	2.5892	2.5892	2.9743	2.9743
O2	1.2381		2.3249	2.3249	2.8100	2.8100	3.1653	3.1653	3.8074	3.8074	2.4619	2.4619	3.2025	3.2025
N3	1.4021	2.3249		2.3437	1.4671	3.6960	1.0197	2.4735	2.1082	4.4470	2.0834	3.9629	2.1571	4.1382
N4	1.4021	2.3249	2.3437		3.6960	1.4671	2.4735	1.0197	4.4470	2.1082	3.9629	2.0834	4.1382	2.1571
C5	2.4703	2.8100	1.4671	3.6960		4.9362	2.1162	3.9374	1.1006	5.7575	1.0968	4.9779	1.1064	5.3567
C6	2.4703	2.8100	3.6960	1.4671	4.9362		3.9374	2.1162	5.7575	1.1006	4.9779	1.0968	5.3567	1.1064
H7	2.0612	3.1653	1.0197	2.4735	2.1162	3.9374		2.2972	2.4745	4.4742	2.9804	4.3631	2.5468	4.4770
H8	2.0612	3.1653	2.4735	1.0197	3.9374	2.1162	2.2972		4.4742	2.4745	4.3631	2.9804	4.4770	2.5468
H9	3.3504	3.8074	2.1082	4.4470	1.1006	5.7575	2.4745	4.4742		6.5521	1.7936	5.9252	1.7952	6.0877
H10	3.3504	3.8074	4.4470	2.1082	5.7575	1.1006	4.4742	2.4745	6.5521		5.9252	1.7936	6.0877	1.7952
H11	2.5892	2.4619	2.0834	3.9629	1.0968	4.9779	2.9804	4.3631	1.7936	5.9252		4.8711	1.7820	5.2678
H12	2.5892	2.4619	3.9629	2.0834	4.9779	1.0968	4.3631	2.9804	5.9252	1.7936	4.8711		5.2678	1.7820
H13	2.9743	3.2025	2.1571	4.1382	1.1064	5.3567	2.5468	4.4770	1.7952	6.0877	1.7820	5.2678		5.9477
H14	2.9743	3.2025	4.1382	2.1571	5.3567	1.1064	4.4770	2.5468	6.0877	1.7952	5.2678	1.7820	5.9477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.835	C1	N3	H7	115.759
C1	N4	C6	118.835	C1	N4	H8	115.759
O2	C1	N3	123.307	O2	C1	N4	123.307
N3	C1	N4	113.387	N3	C5	H9	109.550
N3	C5	H11	107.827	N3	C5	H13	113.157
N4	C6	H10	109.550	N4	C6	H12	107.827
N4	C6	H14	113.157	C5	N3	H7	115.456
C6	N4	H8	115.456	H9	C5	H11	109.422
H9	C5	H13	108.859	H10	C6	H12	109.422
H10	C6	H14	108.859	H11	C5	H13	107.962
H12	C6	H14	107.962

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

using model chemistry: BLYP/6-31G**

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	0.680
2	O	-0.506
3	N	-0.500
4	N	-0.500
5	C	-0.150
6	C	-0.150
7	H	0.229
8	H	0.229
9	H	0.093
10	H	0.093
11	H	0.142
12	H	0.142
13	H	0.099
14	H	0.099

	x	y	z
x	5.168	-0.561	0.000
y	-0.561	10.326	0.000
z	0.000	0.000	7.415

<r²>	196.284
(<r²>)^1/2	14.010

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

using model chemistry: BLYP/6-31G**

States and conformations

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