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	-303.884328
Energy at 298.15K	-303.894781
Nuclear repulsion energy	243.332202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3532	24.54
2	A	3604	3461	22.18
3	A	3565	3424	14.81
4	A	3136	3011	25.86
5	A	3121	2997	34.04
6	A	3054	2933	21.19
7	A	3037	2917	37.05
8	A	3013	2893	42.43
9	A	1820	1748	434.39
10	A	1657	1591	139.36
11	A	1558	1496	2.75
12	A	1533	1472	4.84
13	A	1524	1464	6.19
14	A	1477	1418	14.94
15	A	1445	1388	32.62
16	A	1439	1382	240.24
17	A	1379	1324	33.01
18	A	1314	1262	6.13
19	A	1207	1159	17.54
20	A	1176	1129	2.12
21	A	1139	1094	37.80
22	A	1073	1030	13.62
23	A	995	955	1.86
24	A	904	868	1.51
25	A	831	798	0.76
26	A	777	746	78.78
27	A	613	589	56.87
28	A	584	561	129.59
29	A	554	532	42.61
30	A	501	481	45.99
31	A	405	389	91.42
32	A	362	347	0.43
33	A	275	264	2.38
34	A	198	190	2.43
35	A	117	113	7.64
36	A	60	58	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.630	-0.215	-0.003
H2	-2.709	-1.041	0.715
H3	-3.444	0.486	0.203
H4	-2.771	-0.622	-1.011
C5	-1.279	0.485	0.116
H6	-1.251	1.324	-0.594
H7	-1.162	0.915	1.122
N8	-0.195	-0.445	-0.190
H9	-0.390	-1.427	-0.041
N10	1.478	1.175	0.043
H11	2.472	1.331	-0.067
H12	0.898	1.836	-0.458
C13	1.151	-0.175	-0.023
O14	1.990	-1.061	0.078

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0966	1.0945	1.0953	1.5266	2.1491	2.1677	2.4525	2.5469	4.3373	5.3312	4.1064	3.7809	4.6969
H2	1.0966		1.7699	1.7765	2.1756	3.0708	2.5269	2.7378	2.4703	4.7852	5.7517	4.7610	4.0246	4.7422
H3	1.0945	1.7699		1.7754	2.1671	2.4789	2.4972	3.4024	3.6123	4.9729	5.9819	4.5951	4.6477	5.6510
H4	1.0953	1.7765	1.7754		2.1733	2.5038	3.0823	2.7096	2.6946	4.7328	5.6742	4.4511	4.0694	4.9040
C5	1.5266	2.1756	2.1671	2.1733		1.0994	1.1003	1.4604	2.1146	2.8429	3.8490	2.6256	2.5215	3.6157
H6	2.1491	3.0708	2.4789	2.5038	1.0994		1.7667	2.0992	2.9350	2.8069	3.7601	2.2140	2.8883	4.0794
H7	2.1677	2.5269	2.4972	3.0823	1.1003	1.7667		2.1229	2.7269	2.8643	3.8460	2.7552	2.8019	3.8636
N8	2.4525	2.7378	3.4024	2.7096	1.4604	2.0992	2.1229		1.0122	2.3408	3.2066	2.5436	1.3830	2.2859
H9	2.5469	2.4703	3.6123	2.6946	2.1146	2.9350	2.7269	1.0122		3.2044	3.9746	3.5327	1.9854	2.4106
N10	4.3373	4.7852	4.9729	4.7328	2.8429	2.8069	2.8643	2.3408	3.2044		1.0116	1.0120	1.3908	2.2938
H11	5.3312	5.7517	5.9819	5.6742	3.8490	3.7601	3.8460	3.2066	3.9746	1.0116		1.6979	2.0038	2.4444
H12	4.1064	4.7610	4.5951	4.4511	2.6256	2.2140	2.7552	2.5436	3.5327	1.0120	1.6979		2.0727	3.1415
C13	3.7809	4.0246	4.6477	4.0694	2.5215	2.8883	2.8019	1.3830	1.9854	1.3908	2.0038	2.0727		1.2241
O14	4.6969	4.7422	5.6510	4.9040	3.6157	4.0794	3.8636	2.2859	2.4106	2.2938	2.4444	3.1415	1.2241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.758	C1	C5	H7	110.160
C1	C5	N8	110.360	H2	C1	H3	107.753
H2	C1	H4	108.286	H2	C1	C5	111.004
H3	C1	H4	108.340	H3	C1	C5	110.452
H4	C1	C5	110.897	C5	N8	H9	116.388
C5	N8	C13	124.926	H6	C5	H7	106.871
H6	C5	N8	109.374	H7	C5	N8	111.222
N8	C13	N10	115.111	N8	C13	O14	122.396
H9	N8	C13	111.030	N10	C13	O14	122.484
H11	N10	H12	114.086	H11	N10	C13	112.078
H12	N10	C13	118.376

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	C	-0.473	-0.352	-0.399
2	H	0.156	0.099	0.114
3	H	0.159	0.072	0.088
4	H	0.164	0.097	0.110
5	C	-0.107	0.513	0.463
6	H	0.138	-0.052	-0.033
7	H	0.157	-0.051	-0.033
8	N	-0.597	-0.802	-0.764
9	H	0.331	0.349	0.349
10	N	-0.751	-0.917	-0.911
11	H	0.339	0.379	0.384
12	H	0.323	0.370	0.370
13	C	0.683	0.898	0.847
14	O	-0.523	-0.604	-0.587

	x	y	z	Total
	-2.985	2.551	-0.641	3.979
CHELPG	-3.007	2.541	-0.689	3.996
AIM
ESP	-3.007	2.541	-0.694	3.997

	x	y	z
x	8.982	-0.155	0.140
y	-0.155	7.399	-0.125
z	0.140	-0.125	4.874

<r²>	203.504
(<r²>)^1/2	14.265

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

using model chemistry: B3LYP/6-31G*

States and conformations

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