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	-303.547735
Energy at 298.15K	-303.558032
HF Energy	-303.253117
Nuclear repulsion energy	253.231583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3503	23.52
2	A	3581	3399	19.97
3	A	3224	3060	0.49
4	A	3182	3020	10.19
5	A	3127	2968	21.12
6	A	3114	2956	50.17
7	A	3062	2906	66.15
8	A	3040	2885	60.86
9	A	1798	1706	349.38
10	A	1677	1592	130.89
11	A	1583	1503	41.14
12	A	1559	1480	14.16
13	A	1549	1471	13.60
14	A	1548	1469	12.39
15	A	1519	1441	65.40
16	A	1472	1398	12.83
17	A	1465	1391	160.65
18	A	1324	1257	38.10
19	A	1298	1232	44.96
20	A	1196	1136	3.51
21	A	1156	1098	3.91
22	A	1130	1073	72.22
23	A	1109	1052	11.34
24	A	1047	994	29.77
25	A	791	751	117.13
26	A	780	740	3.20
27	A	631	599	158.02
28	A	599	569	16.12
29	A	517	490	9.30
30	A	449	426	28.77
31	A	396	376	14.27
32	A	322	305	8.43
33	A	190	181	6.09
34	A	157	149	1.53
35	A	133	127	5.83
36	A	79	75	1.49

Atom	x (Å)	y (Å)	z (Å)
H1	-2.584	0.310	0.073
O2	-0.959	-1.349	0.407
C3	-0.705	-0.228	-0.028
N4	0.574	0.176	-0.400
H5	-1.749	1.063	-1.143
N6	-1.695	0.734	-0.179
H7	1.635	-1.189	0.837
H8	2.535	-0.522	-0.550
H9	1.291	-1.766	-0.805
C10	1.566	-0.895	-0.212
H11	0.272	2.178	0.211
H12	1.970	1.702	0.016
H13	1.051	1.148	1.433
C14	0.989	1.373	0.361

	H1	O2	C3	N4	H5	N6	H7	H8	H9	C10	H11	H12	H13	C14
H1		2.3460	1.9577	3.1964	1.6567	1.0167	4.5425	5.2238	4.4826	4.3308	3.4164	4.7627	3.9703	3.7394
O2	2.3460		1.2286	2.3080	2.9739	2.2855	2.6346	3.7159	2.5891	2.6391	3.7411	4.2470	3.3654	3.3475
C3	1.9577	1.2286		1.3918	2.0005	1.3893	2.6734	3.2946	2.6358	2.3735	2.6085	3.2987	2.6665	2.3633
N4	3.1964	2.3080	1.3918		2.5954	2.3474	2.1260	2.0869	2.1087	1.4716	2.1150	2.1095	2.1289	1.4781
H5	1.6567	2.9739	2.0005	2.5954		1.0205	4.5219	4.6064	4.1660	3.9609	2.6768	3.9481	3.8056	3.1399
N6	1.0167	2.2855	1.3893	2.3474	1.0205		3.9778	4.4284	3.9441	3.6454	2.4719	3.7961	3.2107	2.8118
H7	4.5425	2.6346	2.6734	2.1260	4.5219	3.9778		1.7826	1.7739	1.0921	3.6861	3.0231	2.4817	2.6846
H8	5.2238	3.7159	3.2946	2.0869	4.6064	4.4284	1.7826		1.7775	1.0919	3.6040	2.3630	2.9873	2.6098
H9	4.4826	2.5891	2.6358	2.1087	4.1660	3.9441	1.7739	1.7775		1.0884	4.1978	3.6272	3.6815	3.3616
C10	4.3308	2.6391	2.3735	1.4716	3.9609	3.6454	1.0921	1.0919	1.0884		3.3609	2.6376	2.6732	2.4093
H11	3.4164	3.7411	2.6085	2.1150	2.6768	2.4719	3.6861	3.6040	4.1978	3.3609		1.7740	1.7776	1.0884
H12	4.7627	4.2470	3.2987	2.1095	3.9481	3.7961	3.0231	2.3630	3.6272	2.6376	1.7740		1.7769	1.0905
H13	3.9703	3.3654	2.6665	2.1289	3.8056	3.2107	2.4817	2.9873	3.6815	2.6732	1.7776	1.7769		1.0966
C14	3.7394	3.3475	2.3633	1.4781	3.1399	2.8118	2.6846	2.6098	3.3616	2.4093	1.0884	1.0905	1.0966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N6	C3	107.910	H1	N6	H5	108.820
O2	C3	N4	123.357	O2	C3	N6	121.502
C3	N4	C10	111.942	C3	N4	C14	110.831
C3	N6	H5	111.307	N4	C3	N6	115.141
N4	C10	H7	111.189	N4	C10	H8	108.077
N4	C10	H9	110.022	N4	C14	H11	110.062
N4	C14	H12	109.500	N4	C14	H13	110.677
H7	C10	H8	109.414	H7	C10	H9	108.885
H8	C10	H9	109.227	C10	N4	C14	109.529
H11	C14	H12	109.011	H11	C14	H13	108.883
H12	C14	H13	108.672

All results from a given calculation for N(CH₃)₂CONH₂ (Urea, N,N-dimethyl-)

using model chemistry: B2PLYP/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	H	0.360
2	O	-0.584
3	C	0.800
4	N	-0.515
5	H	0.343
6	N	-0.825
7	H	0.156
8	H	0.152
9	H	0.221
10	C	-0.308
11	H	0.190
12	H	0.155
13	H	0.174
14	C	-0.319

	x	y	z
x	8.543	-0.108	-0.053
y	-0.108	7.730	0.246
z	-0.053	0.246	4.869

<r²>	166.137
(<r²>)^1/2	12.889

All results from a given calculation for N(CH3)2CONH2 (Urea, N,N-dimethyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for N(CH₃)₂CONH₂ (Urea, N,N-dimethyl-)