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	-304.011185
Energy at 298.15K	-304.021022
HF Energy	-304.011185
Nuclear repulsion energy	247.988269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3592	3467	14.48
2	A	3140	3030	7.45
3	A	3084	2976	8.01
4	A	3008	2903	3.38
5	A	1739	1679	262.65
6	A	1535	1481	17.44
7	A	1503	1450	0.58
8	A	1477	1426	7.71
9	A	1445	1395	14.26
10	A	1188	1147	0.38
11	A	1167	1127	1.59
12	A	1141	1101	7.37
13	A	913	882	2.83
14	A	510	492	30.73
15	A	390	376	45.03
16	A	218	210	3.91
17	A	173	167	0.01
18	A	74	71	0.21
19	B	3587	3462	6.00
20	B	3139	3030	2.59
21	B	3084	2977	57.28
22	B	3007	2902	137.27
23	B	1560	1505	284.01
24	B	1516	1463	17.11
25	B	1494	1442	101.58
26	B	1448	1398	13.41
27	B	1249	1206	253.57
28	B	1152	1112	35.58
29	B	1137	1097	3.41
30	B	1031	995	1.83
31	B	757	731	5.72
32	B	714	689	23.08
33	B	478	461	115.38
34	B	316	305	42.05
35	B	117	113	11.53
36	B	77	74	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.097
O2	0.000	0.000	1.321
N3	0.000	1.160	-0.653
N4	0.000	-1.160	-0.653
C5	-0.226	2.435	0.009
C6	0.226	-2.435	0.009
H7	-0.324	1.085	-1.605
H8	0.324	-1.085	-1.605
H9	0.157	3.237	-0.622
H10	-0.157	-3.237	-0.622
H11	0.314	2.429	0.953
H12	-0.314	-2.429	0.953
H13	-1.285	2.618	0.221
H14	1.285	-2.618	0.221

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2241	1.3813	1.3813	2.4475	2.4475	2.0441	2.0441	3.3200	3.3200	2.5947	2.5947	2.9190	2.9190
O2	1.2241		2.2897	2.2897	2.7755	2.7755	3.1375	3.1375	3.7790	3.7790	2.4770	2.4770	3.1168	3.1168
N3	1.3813	2.2897		2.3198	1.4549	3.6628	1.0084	2.4596	2.0837	4.4002	2.0710	3.9446	2.1312	4.0851
N4	1.3813	2.2897	2.3198		3.6628	1.4549	2.4596	1.0084	4.4002	2.0837	3.9446	2.0710	4.0851	2.1312
C5	2.4475	2.7755	1.4549	3.6628		4.8919	2.1071	3.9116	1.0903	5.7083	1.0876	4.9561	1.0953	5.2788
C6	2.4475	2.7755	3.6628	1.4549	4.8919		3.9116	2.1071	5.7083	1.0903	4.9561	1.0876	5.2788	1.0953
H7	2.0441	3.1375	1.0084	2.4596	2.1071	3.9116		2.2641	2.4149	4.4356	2.9594	4.3464	2.5711	4.4311
H8	2.0441	3.1375	2.4596	1.0084	3.9116	2.1071	2.2641		4.4356	2.4149	4.3464	2.9594	4.4311	2.5711
H9	3.3200	3.7790	2.0837	4.4002	1.0903	5.7083	2.4149	4.4356		6.4825	1.7771	5.9003	1.7822	6.0223
H10	3.3200	3.7790	4.4002	2.0837	5.7083	1.0903	4.4356	2.4149	6.4825		5.9003	1.7771	6.0223	1.7822
H11	2.5947	2.4770	2.0710	3.9446	1.0876	4.9561	2.9594	4.3464	1.7771	5.9003		4.8990	1.7691	5.1914
H12	2.5947	2.4770	3.9446	2.0710	4.9561	1.0876	4.3464	2.9594	5.9003	1.7771	4.8990		5.1914	1.7691
H13	2.9190	3.1168	2.1312	4.0851	1.0953	5.2788	2.5711	4.4311	1.7822	6.0223	1.7691	5.1914		5.8327
H14	2.9190	3.1168	4.0851	2.1312	5.2788	1.0953	4.4311	2.5711	6.0223	1.7822	5.1914	1.7691	5.8327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.275	C1	N3	H7	116.745
C1	N4	C6	119.275	C1	N4	H8	116.745
O2	C1	N3	122.888	O2	C1	N4	122.888
N3	C1	N4	114.224	N3	C5	H9	109.059
N3	C5	H11	108.219	N3	C5	H13	112.614
N4	C6	H10	109.059	N4	C6	H12	108.219
N4	C6	H14	112.614	C5	N3	H7	116.435
C6	N4	H8	116.435	H9	C5	H11	109.368
H9	C5	H13	109.255	H10	C6	H12	109.368
H10	C6	H14	109.255	H11	C5	H13	108.277
H12	C6	H14	108.277

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.454
2	O	-0.731
3	N	-0.004
4	N	-0.004
5	C	-0.273
6	C	-0.273
7	H	-0.030
8	H	-0.030
9	H	0.118
10	H	0.118
11	H	0.224
12	H	0.224
13	H	0.103
14	H	0.103

	x	y	z
x	6.943	-0.501	0.000
y	-0.501	11.689	0.000
z	0.000	0.000	8.847

<r²>	193.118
(<r²>)^1/2	13.897

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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