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	-303.711532
Energy at 298.15K	-303.721627
HF Energy	-303.711532
Nuclear repulsion energy	247.197140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3501	19.30
2	A	3202	3031	0.24
3	A	3131	2964	0.00
4	A	3065	2902	1.63
5	A	1743	1650	185.70
6	A	1586	1501	47.38
7	A	1557	1474	0.00
8	A	1538	1456	3.05
9	A	1485	1406	53.30
10	A	1234	1168	3.70
11	A	1205	1141	16.18
12	A	1186	1123	0.00
13	A	944	894	6.89
14	A	513	485	1.07
15	A	355	336	0.00
16	A	241	228	1.85
17	A	175	166	0.00
18	A	89	84	0.00
19	B	3692	3494	8.93
20	B	3201	3030	0.19
21	B	3131	2964	90.83
22	B	3063	2900	150.39
23	B	1633	1546	394.16
24	B	1558	1475	24.20
25	B	1547	1464	126.41
26	B	1492	1413	0.11
27	B	1316	1246	222.47
28	B	1192	1129	2.04
29	B	1181	1118	52.72
30	B	1085	1027	0.30
31	B	768	727	61.55
32	B	713	675	4.12
33	B	577	546	313.78
34	B	369	349	32.66
35	B	132	125	14.67
36	B	109	103	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.093
O2	0.000	0.000	1.345
N3	0.000	1.160	-0.646
N4	0.000	-1.160	-0.646
C5	0.004	2.459	-0.004
C6	-0.004	-2.459	-0.004
H7	0.000	1.119	-1.650
H8	-0.000	-1.119	-1.650
H9	0.897	3.035	-0.268
H10	-0.897	-3.035	-0.268
H11	0.005	2.284	1.072
H12	-0.005	-2.284	1.072
H13	-0.885	3.040	-0.267
H14	0.885	-3.040	-0.267

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2517	1.3750	1.3750	2.4606	2.4606	2.0715	2.0715	3.1853	3.1853	2.4848	2.4848	3.1869	3.1869
O2	1.2517		2.3036	2.3036	2.8041	2.8041	3.1972	3.1972	3.5519	3.5519	2.2998	2.2998	3.5529	3.5529
N3	1.3750	2.3036		2.3196	1.4488	3.6750	1.0055	2.4905	2.1128	4.3064	2.0529	3.8482	2.1126	4.3091
N4	1.3750	2.3036	2.3196		3.6750	1.4488	2.4905	1.0055	4.3064	2.1128	3.8482	2.0529	4.3091	2.1126
C5	2.4606	2.8041	1.4488	3.6750		4.9173	2.1228	3.9384	1.0946	5.5735	1.0902	4.8629	1.0946	5.5753
C6	2.4606	2.8041	3.6750	1.4488	4.9173		3.9384	2.1228	5.5735	1.0946	4.8629	1.0902	5.5753	1.0946
H7	2.0715	3.1972	1.0055	2.4905	2.1228	3.9384		2.2380	2.5272	4.4692	2.9613	4.3579	2.5279	4.4719
H8	2.0715	3.1972	2.4905	1.0055	3.9384	2.1228	2.2380		4.4692	2.5272	4.3579	2.9613	4.4719	2.5279
H9	3.1853	3.5519	2.1128	4.3064	1.0946	5.5735	2.5272	4.4692		6.3297	1.7766	5.5586	1.7814	6.0756
H10	3.1853	3.5519	4.3064	2.1128	5.5735	1.0946	4.4692	2.5272	6.3297		5.5586	1.7766	6.0756	1.7814
H11	2.4848	2.2998	2.0529	3.8482	1.0902	4.8629	2.9613	4.3579	1.7766	5.5586		4.5673	1.7766	5.5599
H12	2.4848	2.2998	3.8482	2.0529	4.8629	1.0902	4.3579	2.9613	5.5586	1.7766	4.5673		5.5599	1.7766
H13	3.1869	3.5529	2.1126	4.3091	1.0946	5.5753	2.5279	4.4719	1.7814	6.0756	1.7766	5.5599		6.3331
H14	3.1869	3.5529	4.3091	2.1126	5.5753	1.0946	4.4719	2.5279	6.0756	1.7814	5.5599	1.7766	6.3331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	121.209	C1	N3	H7	120.165
C1	N4	C6	121.209	C1	N4	H8	120.165
O2	C1	N3	122.490	O2	C1	N4	122.490
N3	C1	N4	115.020	N3	C5	H9	111.578
N3	C5	H11	107.064	N3	C5	H13	111.569
N4	C6	H10	111.578	N4	C6	H12	107.064
N4	C6	H14	111.569	C5	N3	H7	118.626
C6	N4	H8	118.626	H9	C5	H11	108.809
H9	C5	H13	108.923	H10	C6	H12	108.809
H10	C6	H14	108.923	H11	C5	H13	108.814
H12	C6	H14	108.814

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

using model chemistry: mPW1PW91/6-31G

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	C	0.774
2	O	-0.516
3	N	-0.719
4	N	-0.719
5	C	-0.309
6	C	-0.309
7	H	0.327
8	H	0.327
9	H	0.170
10	H	0.170
11	H	0.232
12	H	0.232
13	H	0.170
14	H	0.170

	x	y	z
x	4.522	0.007	0.000
y	0.007	9.436	0.000
z	0.000	0.000	6.807

<r²>	194.350
(<r²>)^1/2	13.941

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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