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	-302.301804
Energy at 298.15K	-302.312063
Nuclear repulsion energy	254.967062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3562	41.17
2	A	3503	3438	22.69
3	A	3089	3031	1.62
4	A	3064	3007	4.38
5	A	3013	2956	2.10
6	A	3005	2949	50.51
7	A	2949	2894	67.79
8	A	2922	2868	61.40
9	A	1795	1762	325.03
10	A	1560	1531	288.10
11	A	1512	1484	47.71
12	A	1448	1421	26.04
13	A	1442	1415	30.56
14	A	1439	1412	23.16
15	A	1427	1401	38.43
16	A	1389	1363	13.86
17	A	1355	1330	34.96
18	A	1333	1308	10.30
19	A	1253	1230	37.97
20	A	1132	1111	2.49
21	A	1088	1067	4.50
22	A	1067	1047	18.03
23	A	1049	1029	2.47
24	A	1026	1007	51.99
25	A	786	771	2.65
26	A	750	736	47.48
27	A	597	585	5.45
28	A	553	543	186.57
29	A	500	491	3.94
30	A	445	437	36.03
31	A	379	372	16.28
32	A	316	310	17.02
33	A	196	193	3.43
34	A	169	166	1.00
35	A	149	147	5.62
36	A	108	106	4.09

Atom	x (Å)	y (Å)	z (Å)
H1	2.530	0.678	0.127
O2	1.233	-1.330	-0.072
C3	0.755	-0.200	-0.014
N4	-0.594	0.042	-0.011
H5	1.247	1.732	0.554
N6	1.551	0.930	0.004
H7	-2.174	-1.108	-0.780
H8	-2.077	-1.057	1.010
H9	-0.846	-1.982	0.069
C10	-1.477	-1.079	0.080
H11	-1.396	1.780	0.926
H12	-2.100	1.323	-0.647
H13	-0.472	2.036	-0.599
C14	-1.158	1.353	-0.071

	H1	O2	C3	N4	H5	N6	H7	H8	H9	C10	H11	H12	H13	C14
H1		2.3993	1.9853	3.1915	1.7147	1.0184	5.1127	5.0012	4.2991	4.3758	4.1560	4.7384	3.3737	3.7542
O2	2.3993		1.2283	2.2853	3.1257	2.2837	3.4862	3.4926	2.1834	2.7254	4.1931	4.2983	3.8094	3.5931
C3	1.9853	1.2283		1.3708	2.0729	1.3821	3.1608	3.1308	2.3977	2.4009	3.0715	3.2973	2.6165	2.4643
N4	3.1915	2.2853	1.3708		2.5625	2.3218	2.0994	2.1087	2.0411	1.4296	2.1317	2.0770	2.0826	1.4282
H5	1.7147	3.1257	2.0729	2.5625		1.0190	4.6417	4.3623	4.2910	3.9430	2.6700	3.5793	2.0920	2.5133
N6	1.0184	2.2837	1.3821	2.3218	1.0190		4.3176	4.2565	3.7726	3.6346	3.2033	3.7293	2.3830	2.7425
H7	5.1127	3.4862	3.1608	2.0994	4.6417	4.3176		1.7928	1.8020	1.1066	3.4427	2.4356	3.5792	2.7546
H8	5.0012	3.4926	3.1308	2.1087	4.3623	4.2565	1.7928		1.8045	1.1072	2.9178	2.8997	3.8375	2.7958
H9	4.2991	2.1834	2.3977	2.0411	4.2910	3.7726	1.8020	1.8045		1.1015	3.8975	3.6068	4.0903	3.3522
C10	4.3758	2.7254	2.4009	1.4296	3.9430	3.6346	1.1066	1.1072	1.1015		2.9828	2.5859	3.3426	2.4572
H11	4.1560	4.1931	3.0715	2.1317	2.6700	3.2033	3.4427	2.9178	3.8975	2.9828		1.7831	1.8024	1.1110
H12	4.7384	4.2983	3.2973	2.0770	3.5793	3.7293	2.4356	2.8997	3.6068	2.5859	1.7831		1.7779	1.1048
H13	3.3737	3.8094	2.6165	2.0826	2.0920	2.3830	3.5792	3.8375	4.0903	3.3426	1.8024	1.7779		1.1028
C14	3.7542	3.5931	2.4643	1.4282	2.5133	2.7425	2.7546	2.7958	3.3522	2.4572	1.1110	1.1048	1.1028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N6	C3	110.673	H1	N6	H5	114.616
O2	C3	N4	123.009	O2	C3	N6	121.946
C3	N4	C10	118.026	C3	N4	C14	123.371
C3	N6	H5	118.601	N4	C3	N6	115.004
N4	C10	H7	111.101	N4	C10	H8	111.824
N4	C10	H9	106.777	N4	C14	H11	113.588
N4	C14	H12	109.504	N4	C14	H13	110.075
H7	C10	H8	108.159	H7	C10	H9	109.386
H8	C10	H9	109.568	C10	N4	C14	118.594
H11	C14	H12	107.158	H11	C14	H13	109.005
H12	C14	H13	107.284

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

using model chemistry: LSDA/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	0.300
2	O	-0.475
3	C	0.590
4	N	-0.342
5	H	0.279
6	N	-0.651
7	H	0.140
8	H	0.140
9	H	0.190
10	C	-0.310
11	H	0.144
12	H	0.155
13	H	0.163
14	C	-0.322

	x	y	z	Total
	-1.478	3.261	1.064	3.735
CHELPG
AIM
ESP

	x	y	z
x	9.207	0.004	-0.050
y	0.004	8.234	0.239
z	-0.050	0.239	5.125

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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