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	-303.053109
Energy at 298.15K	-303.063391
HF Energy	-302.066939
Nuclear repulsion energy	247.380357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3473	14.99
2	A	3185	3056	13.50
3	A	3136	3009	9.89
4	A	3049	2926	5.70
5	A	1830	1756	229.34
6	A	1528	1466	13.37
7	A	1496	1435	0.23
8	A	1482	1422	2.01
9	A	1453	1394	2.03
10	A	1218	1169	0.47
11	A	1188	1139	0.66
12	A	1144	1097	8.25
13	A	935	897	0.00
14	A	600	576	143.13
15	A	464	445	20.83
16	A	226	217	2.70
17	A	206	197	0.50
18	A	117	113	0.65
19	B	3618	3471	9.97
20	B	3185	3056	8.39
21	B	3136	3009	56.74
22	B	3048	2925	107.22
23	B	1583	1519	342.02
24	B	1509	1448	0.27
25	B	1488	1428	55.17
26	B	1456	1397	6.95
27	B	1289	1236	213.46
28	B	1162	1115	15.13
29	B	1150	1103	16.27
30	B	1069	1026	1.47
31	B	785	753	49.69
32	B	748	717	14.38
33	B	519	498	72.96
34	B	324	311	38.84
35	B	130	124	3.30
36	B	124	119	2.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.096
O2	0.000	0.000	1.317
N3	0.000	1.163	-0.677
N4	0.000	-1.163	-0.677
C5	-0.294	2.412	0.021
C6	0.294	-2.412	0.021
H7	-0.495	1.052	-1.559
H8	0.495	-1.052	-1.559
H9	-0.132	3.253	-0.674
H10	0.132	-3.253	-0.674
H11	0.397	2.515	0.872
H12	-0.397	-2.515	0.872
H13	-1.328	2.459	0.416
H14	1.328	-2.459	0.416

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2215	1.3962	1.3962	2.4313	2.4313	2.0225	2.0225	3.3455	3.3455	2.6620	2.6620	2.8128	2.8128
O2	1.2215		2.3085	2.3085	2.7542	2.7542	3.1025	3.1025	3.8164	3.8164	2.5850	2.5850	2.9364	2.9364
N3	1.3962	2.3085		2.3257	1.4612	3.6546	1.0174	2.4351	2.0944	4.4179	2.0942	4.0105	2.1534	4.0093
N4	1.3962	2.3085	2.3257		3.6546	1.4612	2.4351	1.0174	4.4179	2.0944	4.0105	2.0942	4.0093	2.1534
C5	2.4313	2.7542	1.4612	3.6546		4.8604	2.0947	3.8888	1.1029	5.7238	1.1006	5.0015	1.1079	5.1492
C6	2.4313	2.7542	3.6546	1.4612	4.8604		3.8888	2.0947	5.7238	1.1029	5.0015	1.1006	5.1492	1.1079
H7	2.0225	3.1025	1.0174	2.4351	2.0947	3.8888		2.3256	2.3998	4.4398	2.9741	4.3180	2.5636	4.4216
H8	2.0225	3.1025	2.4351	1.0174	3.8888	2.0947	2.3256		4.4398	2.3998	4.3180	2.9741	4.4216	2.5636
H9	3.3455	3.8164	2.0944	4.4179	1.1029	5.7238	2.3998	4.4398		6.5114	1.7927	5.9777	1.8025	5.9953
H10	3.3455	3.8164	4.4179	2.0944	5.7238	1.1029	4.4398	2.3998	6.5114		5.9777	1.7927	5.9953	1.8025
H11	2.6620	2.5850	2.0942	4.0105	1.1006	5.0015	2.9741	4.3180	1.7927	5.9777		5.0926	1.7852	5.0809
H12	2.6620	2.5850	4.0105	2.0942	5.0015	1.1006	4.3180	2.9741	5.9777	1.7927	5.0926		5.0809	1.7852
H13	2.8128	2.9364	2.1534	4.0093	1.1079	5.1492	2.5636	4.4216	1.8025	5.9953	1.7852	5.0809		5.5891
H14	2.8128	2.9364	4.0093	2.1534	5.1492	1.1079	4.4216	2.5636	5.9953	1.8025	5.0809	1.7852	5.5891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	116.598	C1	N3	H7	112.912
C1	N4	C6	116.598	C1	N4	H8	112.912
O2	C1	N3	123.606	O2	C1	N4	123.606
N3	C1	N4	112.789	N3	C5	H9	108.729
N3	C5	H11	108.851	N3	C5	H13	113.178
N4	C6	H10	108.729	N4	C6	H12	108.851
N4	C6	H14	113.178	C5	N3	H7	114.176
C6	N4	H8	114.176	H9	C5	H11	108.897
H9	C5	H13	109.238	H10	C6	H12	108.897
H10	C6	H14	109.238	H11	C5	H13	107.870
H12	C6	H14	107.870

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

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

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