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	-303.905101
Energy at 298.15K	-303.915487
HF Energy	-303.905101
Nuclear repulsion energy	254.720065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3571	34.58
2	A	3622	3464	24.98
3	A	3181	3043	0.83
4	A	3141	3005	12.07
5	A	3102	2967	16.68
6	A	3088	2954	42.07
7	A	3031	2899	69.58
8	A	3009	2878	60.95
9	A	1779	1701	495.81
10	A	1645	1574	158.62
11	A	1551	1484	105.83
12	A	1526	1459	15.55
13	A	1510	1444	3.96
14	A	1507	1441	20.33
15	A	1494	1429	57.63
16	A	1448	1386	131.67
17	A	1443	1380	9.76
18	A	1327	1270	24.14
19	A	1284	1228	50.87
20	A	1181	1130	3.59
21	A	1140	1091	2.78
22	A	1114	1066	44.08
23	A	1096	1049	15.73
24	A	1044	998	33.36
25	A	789	754	29.22
26	A	787	753	5.51
27	A	608	582	8.87
28	A	543	520	146.67
29	A	526	504	7.40
30	A	450	431	38.56
31	A	398	380	30.39
32	A	327	313	15.66
33	A	196	187	2.41
34	A	167	160	1.79
35	A	137	131	2.91
36	A	101	97	4.32

Atom	x (Å)	y (Å)	z (Å)
H1	2.540	0.638	0.172
O2	1.227	-1.328	-0.079
C3	0.757	-0.205	-0.036
N4	-0.587	0.042	-0.026
H5	1.294	1.675	0.603
N6	1.585	0.913	0.013
H7	-2.188	-1.094	-0.757
H8	-2.095	-0.984	1.010
H9	-0.933	-1.992	0.118
C10	-1.504	-1.070	0.094
H11	-1.322	1.791	0.920
H12	-2.127	1.311	-0.576
H13	-0.530	2.038	-0.655
C14	-1.160	1.367	-0.077

	H1	O2	C3	N4	H5	N6	H7	H8	H9	C10	H11	H12	H13	C14
H1		2.3783	1.9835	3.1894	1.6773	1.0069	5.1203	4.9818	4.3576	4.3909	4.0998	4.7743	3.4738	3.7793
O2	2.3783		1.2180	2.2732	3.0797	2.2715	3.4888	3.5119	2.2681	2.7482	4.1499	4.2962	3.8404	3.5996
C3	1.9835	1.2180		1.3663	2.0563	1.3919	3.1593	3.1360	2.4648	2.4243	3.0368	3.3026	2.6591	2.4793
N4	3.1894	2.2732	1.3663		2.5681	2.3398	2.0947	2.0980	2.0686	1.4464	2.1201	2.0701	2.0937	1.4443
H5	1.6773	3.0797	2.0563	2.5681		1.0060	4.6508	4.3260	4.3170	3.9515	2.6377	3.6359	2.2443	2.5641
N6	1.0069	2.2715	1.3919	2.3398	1.0060		4.3418	4.2581	3.8460	3.6712	3.1693	3.7789	2.4864	2.7832
H7	5.1203	3.4888	3.1593	2.0947	4.6508	4.3418		1.7733	1.7741	1.0924	3.4471	2.4124	3.5454	2.7520
H8	4.9818	3.5119	3.1360	2.0980	4.3260	4.2581	1.7733		1.7774	1.0930	2.8819	2.7906	3.7892	2.7537
H9	4.3576	2.2681	2.4648	2.0686	4.3170	3.8460	1.7741	1.7774		1.0850	3.8864	3.5804	4.1238	3.3722
C10	4.3909	2.7482	2.4243	1.4464	3.9515	3.6712	1.0924	1.0930	1.0850		2.9826	2.5507	3.3422	2.4665
H11	4.0998	4.1499	3.0368	2.1201	2.6377	3.1693	3.4471	2.8819	3.8864	2.9826		1.7654	1.7806	1.0954
H12	4.7743	4.2962	3.3026	2.0701	3.6359	3.7789	2.4124	2.7906	3.5804	2.5507	1.7654		1.7566	1.0898
H13	3.4738	3.8404	2.6591	2.0937	2.2443	2.4864	3.5454	3.7892	4.1238	3.3422	1.7806	1.7566		1.0873
C14	3.7793	3.5996	2.4793	1.4443	2.5641	2.7832	2.7520	2.7537	3.3722	2.4665	1.0954	1.0898	1.0873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N6	C3	110.530	H1	N6	H5	112.873
O2	C3	N4	123.093	O2	C3	N6	120.853
C3	N4	C10	119.039	C3	N4	C14	123.775
C3	N6	H5	117.170	N4	C3	N6	116.053
N4	C10	H7	110.415	N4	C10	H8	110.651
N4	C10	H9	108.766	N4	C14	H11	112.461
N4	C14	H12	108.743	N4	C14	H13	110.796
H7	C10	H8	108.470	H7	C10	H9	109.130
H8	C10	H9	109.386	C10	N4	C14	117.139
H11	C14	H12	107.776	H11	C14	H13	109.320
H12	C14	H13	107.578

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

using model chemistry: wB97X-D/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	H	0.040
2	O	-0.741
3	C	0.338
4	N	0.243
5	H	0.095
6	N	-0.159
7	H	0.340
8	H	0.294
9	H	0.338
10	C	-0.873
11	H	0.302
12	H	0.279
13	H	0.369
14	C	-0.867

	x	y	z	Total
	-1.976	3.504	0.979	4.140
CHELPG
AIM
ESP

	x	y	z
x	10.206	-0.044	-0.053
y	-0.044	9.547	0.064
z	-0.053	0.064	6.796

<r²>	164.822
(<r²>)^1/2	12.838

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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