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	-302.523705
Energy at 298.15K	-302.533976
HF Energy	-301.912296
Nuclear repulsion energy	240.659118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3610	34.64
2	A	3649	3491	31.76
3	A	3632	3475	37.26
4	A	3158	3021	25.12
5	A	3157	3020	31.49
6	A	3068	2935	20.07
7	A	3068	2935	30.84
8	A	3026	2895	41.56
9	A	1748	1672	339.08
10	A	1697	1623	210.77
11	A	1611	1541	7.36
12	A	1578	1510	9.44
13	A	1568	1500	6.73
14	A	1509	1444	19.86
15	A	1486	1422	0.97
16	A	1457	1394	348.23
17	A	1418	1357	27.34
18	A	1339	1281	0.54
19	A	1226	1173	1.95
20	A	1218	1165	16.33
21	A	1141	1092	22.86
22	A	1084	1037	16.88
23	A	1007	963	2.23
24	A	909	869	3.37
25	A	869	831	0.71
26	A	723	692	84.84
27	A	579	554	55.40
28	A	554	530	136.87
29	A	539	516	46.68
30	A	464	444	9.17
31	A	368	353	9.09
32	A	340	326	243.19
33	A	268	257	1.39
34	A	201	192	5.07
35	A	86	82	4.67
36	A	50	48	2.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.648	-0.243	0.059
H2	-2.674	-0.924	0.920
H3	-3.479	0.468	0.157
H4	-2.802	-0.826	-0.859
C5	-1.305	0.508	0.004
H6	-1.316	1.211	-0.846
H7	-1.168	1.100	0.924
N8	-0.196	-0.453	-0.143
H9	-0.411	-1.443	-0.157
N10	1.479	1.186	0.040
H11	2.463	1.406	0.094
H12	0.846	1.911	-0.261
C13	1.159	-0.169	-0.016
O14	2.040	-1.076	0.059

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0983	1.0979	1.0983	1.5398	2.1695	2.1769	2.4689	2.5481	4.3676	5.3704	4.1167	3.8082	4.7612
H2	1.0983		1.7796	1.7863	2.1828	3.0858	2.5223	2.7367	2.5596	4.7410	5.7008	4.6713	4.0169	4.7942
H3	1.0979	1.7796		1.7794	2.1800	2.4973	2.5149	3.4226	3.6283	5.0112	6.0158	4.5781	4.6845	5.7314
H4	1.0983	1.7863	1.7794		2.1830	2.5214	3.0910	2.7276	2.5674	4.8150	5.7971	4.5993	4.1023	4.9342
C5	1.5398	2.1828	2.1800	2.1830		1.1034	1.1021	1.4745	2.1521	2.8656	3.8742	2.5813	2.5550	3.7010
H6	2.1695	3.0858	2.4973	2.5214	1.1034		1.7795	2.1261	2.8881	2.9326	3.8993	2.3465	2.9534	4.1610
H7	2.1769	2.5223	2.5149	3.0910	1.1021	1.7795		2.1199	2.8647	2.7925	3.7375	2.4735	2.8121	3.9714
N8	2.4689	2.7367	3.4226	2.7276	1.4745	2.1261	2.1199		1.0126	2.3515	3.2534	2.5867	1.3905	2.3299
H9	2.5481	2.5596	3.6283	2.5674	2.1521	2.8881	2.8647	1.0126		3.2440	4.0541	3.5832	2.0262	2.4872
N10	4.3676	4.7410	5.0112	4.8150	2.8656	2.9326	2.7925	2.3515	3.2440		1.0095	1.0085	1.3941	2.3307
H11	5.3704	5.7008	6.0158	5.7971	3.8742	3.8993	3.7375	3.2534	4.0541	1.0095		1.7313	2.0478	2.5175
H12	4.1167	4.6713	4.5781	4.5993	2.5813	2.3465	2.4735	2.5867	3.5832	1.0085	1.7313		2.1182	3.2327
C13	3.8082	4.0169	4.6845	4.1023	2.5550	2.9534	2.8121	1.3905	2.0262	1.3941	2.0478	2.1182		1.2663
O14	4.7612	4.7942	5.7314	4.9342	3.7010	4.1610	3.9714	2.3299	2.4872	2.3307	2.5175	3.2327	1.2663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.214	C1	C5	H7	109.870
C1	C5	N8	109.963	H2	C1	H3	108.254
H2	C1	H4	108.816	H2	C1	C5	110.552
H3	C1	H4	108.229	H3	C1	C5	110.354
H4	C1	C5	110.564	C5	N8	H9	118.650
C5	N8	C13	126.176	H6	C5	H7	107.581
H6	C5	N8	110.293	H7	C5	N8	109.882
N8	C13	N10	115.230	N8	C13	O14	122.494
H9	N8	C13	114.027	N10	C13	O14	122.272
H11	N10	H12	118.174	H11	N10	C13	115.934
H12	N10	C13	122.865

All results from a given calculation for NH₂CONHC₂H₅ (Urea, ethyl-)

using model chemistry: MP2/6-31G

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

All results from a given calculation for NH2CONHC2H5 (Urea, ethyl-)

using model chemistry: MP2/6-31G

States and conformations

All results from a given calculation for NH₂CONHC₂H₅ (Urea, ethyl-)