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	-57.496413
Energy at 298.15K	-57.506693
Nuclear repulsion energy	136.183688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3578	34.40
2	A	3664	3508	34.42
3	A	3614	3459	23.32
4	A	3173	3037	31.76
5	A	3163	3027	42.98
6	A	3081	2949	25.63
7	A	3079	2948	32.63
8	A	3040	2910	54.66
9	A	1823	1745	566.03
10	A	1635	1565	185.26
11	A	1522	1456	2.67
12	A	1493	1429	3.81
13	A	1487	1423	8.93
14	A	1459	1396	215.81
15	A	1440	1379	68.06
16	A	1410	1349	24.11
17	A	1341	1284	15.53
18	A	1288	1233	1.07
19	A	1209	1157	22.89
20	A	1149	1099	1.57
21	A	1123	1075	14.62
22	A	1069	1024	15.42
23	A	998	955	1.77
24	A	897	858	3.08
25	A	800	766	1.28
26	A	768	735	54.00
27	A	585	560	89.30
28	A	558	534	103.75
29	A	542	519	41.23
30	A	481	461	44.61
31	A	370	354	121.96
32	A	349	334	1.46
33	A	270	258	3.55
34	A	187	179	3.25
35	A	105	101	8.44
36	A	65	62	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.630	-0.227	0.044
H2	-2.673	-0.981	0.847
H3	-3.449	0.490	0.208
H4	-2.801	-0.732	-0.920
C5	-1.274	0.497	0.047
H6	-1.281	1.267	-0.749
H7	-1.124	1.022	1.008
N8	-0.194	-0.457	-0.197
H9	-0.399	-1.444	-0.076
N10	1.461	1.185	0.071
H11	2.456	1.353	-0.034
H12	0.868	1.848	-0.417
C13	1.150	-0.177	-0.022
O14	2.008	-1.059	0.075

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.1026	1.1007	1.1019	1.5363	2.1625	2.1805	2.4578	2.5441	4.3273	5.3262	4.0926	3.7806	4.7114
H2	1.1026		1.7816	1.7885	2.1870	3.0881	2.5376	2.7402	2.4976	4.7314	5.7042	4.7056	4.0025	4.7446
H3	1.1007	1.7816		1.7845	2.1805	2.4934	2.5156	3.4135	3.6226	4.9609	5.9730	4.5683	4.6529	5.6737
H4	1.1019	1.7885	1.7845		2.1856	2.5171	3.0994	2.7191	2.6439	4.7773	5.7251	4.5138	4.0900	4.9215
C5	1.5363	2.1870	2.1805	2.1856		1.1066	1.1054	1.4616	2.1330	2.8207	3.8286	2.5748	2.5175	3.6324
H6	2.1625	3.0881	2.4934	2.5171	1.1066		1.7803	2.1111	2.9290	2.8634	3.8065	2.2509	2.9197	4.1116
H7	2.1805	2.5376	2.5156	3.0994	1.1054	1.7803		2.1221	2.7895	2.7546	3.7435	2.5846	2.7694	3.8740
N8	2.4578	2.7402	3.4135	2.7191	1.4616	2.1111	2.1221		1.0152	2.3467	3.2140	2.5478	1.3846	2.2991
H9	2.5441	2.4976	3.6226	2.6439	2.1330	2.9290	2.7895	1.0152		3.2233	3.9971	3.5440	2.0019	2.4416
N10	4.3273	4.7314	4.9609	4.7773	2.8207	2.8634	2.7546	2.3467	3.2233		1.0149	1.0152	1.3996	2.3093
H11	5.3262	5.7042	5.9730	5.7251	3.8286	3.8065	3.7435	3.2140	3.9971	1.0149		1.7078	2.0117	2.4559
H12	4.0926	4.7056	4.5683	4.5138	2.5748	2.2509	2.5846	2.5478	3.5440	1.0152	1.7078		2.0828	3.1616
C13	3.7806	4.0025	4.6529	4.0900	2.5175	2.9197	2.7694	1.3846	2.0019	1.3996	2.0117	2.0828		1.2341
O14	4.7114	4.7446	5.6737	4.9215	3.6324	4.1116	3.8740	2.2991	2.4416	2.3093	2.4559	3.1616	1.2341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.720	C1	C5	H7	110.192
C1	C5	N8	110.115	H2	C1	H3	107.922
H2	C1	H4	108.450	H2	C1	C5	110.868
H3	C1	H4	108.232	H3	C1	C5	110.469
H4	C1	C5	110.800	C5	N8	H9	117.777
C5	N8	C13	124.364	H6	C5	H7	107.185
H6	C5	N8	109.803	H7	C5	N8	110.759
N8	C13	N10	114.889	N8	C13	O14	122.690
H9	N8	C13	112.149	N10	C13	O14	122.403
H11	N10	H12	114.546	H11	N10	C13	111.869
H12	N10	C13	118.326

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

using model chemistry: B1B95/CEP-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	-0.375
2	H	0.140
3	H	0.163
4	H	0.147
5	C	-0.320
6	H	0.128
7	H	0.164
8	N	-0.103
9	H	0.332
10	N	-0.410
11	H	0.336
12	H	0.314
13	C	-0.362
14	O	-0.154

	x	y	z	Total
	-3.371	2.785	-0.704	4.429
CHELPG
AIM
ESP

	x	y	z
x	9.186	-0.169	0.183
y	-0.169	7.362	-0.042
z	0.183	-0.042	5.088

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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