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	-303.641281
Energy at 298.15K	-303.651376
HF Energy	-303.641281
Nuclear repulsion energy	252.794609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3555	27.45
2	A	3488	3446	14.13
3	A	3086	3049	1.46
4	A	3047	3010	9.95
5	A	3002	2966	18.51
6	A	2985	2949	46.06
7	A	2938	2902	74.25
8	A	2910	2875	69.50
9	A	1700	1680	377.39
10	A	1569	1550	125.49
11	A	1490	1472	70.66
12	A	1454	1437	11.82
13	A	1446	1428	13.61
14	A	1445	1427	14.72
15	A	1423	1406	53.41
16	A	1377	1361	120.09
17	A	1376	1360	11.89
18	A	1262	1246	21.26
19	A	1232	1217	47.74
20	A	1128	1115	2.21
21	A	1088	1075	3.09
22	A	1061	1048	54.29
23	A	1047	1035	8.19
24	A	997	985	34.27
25	A	754	745	3.89
26	A	740	731	29.80
27	A	583	576	17.89
28	A	546	539	164.85
29	A	498	492	4.57
30	A	425	419	29.14
31	A	378	374	11.45
32	A	305	302	10.33
33	A	184	182	3.13
34	A	143	141	1.59
35	A	130	129	3.45
36	A	97	96	2.72

Atom	x (Å)	y (Å)	z (Å)
H1	2.555	0.662	0.163
O2	1.242	-1.341	-0.073
C3	0.764	-0.207	-0.026
N4	-0.593	0.041	-0.023
H5	1.293	1.709	0.585
N6	1.588	0.929	0.003
H7	-2.194	-1.109	-0.777
H8	-2.114	-1.009	1.005
H9	-0.920	-2.002	0.109
C10	-1.510	-1.080	0.086
H11	-1.366	1.792	0.932
H12	-2.132	1.327	-0.603
H13	-0.516	2.054	-0.626
C14	-1.171	1.372	-0.071

	H1	O2	C3	N4	H5	N6	H7	H8	H9	C10	H11	H12	H13	C14
H1		2.4064	1.9990	3.2138	1.6926	1.0160	5.1546	5.0303	4.3787	4.4227	4.1524	4.7952	3.4629	3.8000
O2	2.4064		1.2318	2.2983	3.1202	2.2980	3.5150	3.5408	2.2682	2.7688	4.1989	4.3341	3.8637	3.6309
C3	1.9990	1.2318		1.3800	2.0786	1.4034	3.1827	3.1612	2.4652	2.4385	3.0745	3.3278	2.6671	2.4980
N4	3.2138	2.2983	1.3800		2.5898	2.3548	2.1107	2.1155	2.0733	1.4525	2.1391	2.0873	2.1028	1.4513
H5	1.6926	3.1202	2.0786	2.5898		1.0159	4.6856	4.3789	4.3465	3.9851	2.6832	3.6454	2.2045	2.5723
N6	1.0160	2.2980	1.4034	2.3548	1.0159		4.3663	4.2974	3.8590	3.6930	3.2144	3.7896	2.4673	2.7949
H7	5.1546	3.5150	3.1827	2.1107	4.6856	4.3663		1.7869	1.7896	1.1017	3.4680	2.4432	3.5842	2.7750
H8	5.0303	3.5408	3.1612	2.1155	4.3789	4.2974	1.7869		1.7930	1.1025	2.9007	2.8365	3.8212	2.7783
H9	4.3787	2.2682	2.4652	2.0733	4.3465	3.8590	1.7896	1.7930		1.0943	3.9079	3.6131	4.1419	3.3876
C10	4.4227	2.7688	2.4385	1.4525	3.9851	3.6930	1.1017	1.1025	1.0943		2.9978	2.5798	3.3644	2.4801
H11	4.1524	4.1989	3.0745	2.1391	2.6832	3.2144	3.4680	2.9007	3.9079	2.9978		1.7782	1.7944	1.1055
H12	4.7952	4.3341	3.3278	2.0873	3.6454	3.7896	2.4432	2.8365	3.6131	2.5798	1.7782		1.7721	1.0993
H13	3.4629	3.8637	2.6671	2.1028	2.2045	2.4673	3.5842	3.8212	4.1419	3.3644	1.7944	1.7721		1.0966
C14	3.8000	3.6309	2.4980	1.4513	2.5723	2.7949	2.7750	2.7783	3.3876	2.4801	1.1055	1.0993	1.0966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N6	C3	110.399	H1	N6	H5	112.816
O2	C3	N4	123.178	O2	C3	N6	121.252
C3	N4	C10	118.820	C3	N4	C14	123.815
C3	N6	H5	117.554	N4	C3	N6	115.560
N4	C10	H7	110.706	N4	C10	H8	111.052
N4	C10	H9	108.170	N4	C14	H11	112.870
N4	C14	H12	109.066	N4	C14	H13	110.464
H7	C10	H8	108.327	H7	C10	H9	109.155
H8	C10	H9	109.406	C10	N4	C14	117.320
H11	C14	H12	107.509	H11	C14	H13	109.141
H12	C14	H13	107.614

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.174
2	O	-0.365
3	C	0.219
4	N	-0.066
5	H	0.149
6	N	-0.287
7	H	0.087
8	H	0.088
9	H	0.108
10	C	-0.177
11	H	0.096
12	H	0.089
13	H	0.098
14	C	-0.213

	x	y	z	Total
	-1.809	3.293	0.988	3.885
CHELPG
AIM
ESP

	x	y	z
x	10.538	-0.005	-0.040
y	-0.005	9.656	0.166
z	-0.040	0.166	6.559

<r²>	167.097
(<r²>)^1/2	12.927

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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