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

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	CS	¹A^'
1	3	no	C2V	¹A₁

	hartrees
Energy at 0K	-225.002455
Energy at 298.15K	-225.008671
HF Energy	-224.079859
Nuclear repulsion energy	123.825671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3708	3571
2	A	3597	3464
3	A	1811	1744
4	A	1642	1581
5	A	1185	1141
6	A	950	915
7	A	614	592
8	A	470	453
9	A	389	375
10	B	3708	3571
11	B	3594	3461
12	B	1647	1586
13	B	1422	1370
14	B	1062	1023
15	B	790	760
16	B	582	560
17	B	549	529
18	B	448	432

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.363
N3	0.000	1.157	-0.616
N4	0.000	-1.157	-0.616
H5	0.242	1.969	-0.076
H6	0.473	1.102	-1.502
H7	-0.242	-1.969	-0.076
H8	-0.473	-1.102	-1.502

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2167	1.3859	1.3859	1.9966	2.0391	1.9966	2.0391
O2	1.2167		2.2931	2.2931	2.4511	3.1066	2.4511	3.1066
N3	1.3859	2.2931		2.3137	1.0055	1.0057	3.1818	2.4721
N4	1.3859	2.2931	2.3137		3.1818	2.4721	1.0055	1.0057
H5	1.9966	2.4511	1.0055	3.1818		1.6856	3.9683	3.4613
H6	2.0391	3.1066	1.0057	2.4721	1.6856		3.4613	2.3985
H7	1.9966	2.4511	3.1818	1.0055	3.9683	3.4613		1.6856
H8	2.0391	3.1066	2.4721	1.0057	3.4613	2.3985	1.6856

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.235	C1	N3	H6	116.083
C1	N4	H7	112.235	C1	N4	H8	116.083
O2	C1	N3	123.412	O2	C1	N4	123.412
N3	C1	N4	113.177	H5	N3	H6	113.874
H7	N4	H8	113.874

	hartrees
Energy at 0K	-225.000570
Energy at 298.15K	-225.006424
HF Energy	-224.078411
Nuclear repulsion energy	123.873265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3735	3596
2	A'	3619	3484
3	A'	1803	1737
4	A'	1656	1594
5	A'	1183	1139
6	A'	958	922
7	A'	777	748
8	A'	544	524
9	A'	491	473
10	A'	445	429
11	A"	3732	3593
12	A"	3611	3477
13	A"	1640	1579
14	A"	1428	1375
15	A"	1024	986
16	A"	569	548
17	A"	442	426
18	A"	200	193

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.142	0.000
O2	0.043	1.360	0.000
N3	0.043	-0.607	1.160
N4	0.043	-0.607	-1.160
H5	-0.186	-0.075	1.981
H6	-0.313	-1.545	1.144
H7	-0.186	-0.075	-1.981
H8	-0.313	-1.545	-1.144

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2181	1.3814	1.3814	2.0024	2.0639	2.0024	2.0639
O2	1.2181		2.2834	2.2834	2.4569	3.1423	2.4569	3.1423
N3	1.3814	2.2834		2.3204	1.0040	1.0036	3.1939	2.5131
N4	1.3814	2.2834	2.3204		3.1939	2.5131	1.0040	1.0036
H5	2.0024	2.4569	1.0040	3.1939		1.6959	3.9617	3.4553
H6	2.0639	3.1423	1.0036	2.5131	1.6959		3.4553	2.2877
H7	2.0024	2.4569	3.1939	1.0040	3.9617	3.4553		1.6959
H8	2.0639	3.1423	2.5131	1.0036	3.4553	2.2877	1.6959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.217	C1	N3	H6	119.007
C1	N4	H7	113.217	C1	N4	H8	119.007
O2	C1	N3	122.778	O2	C1	N4	122.778
N3	C1	N4	114.262	H5	N3	H6	115.290
H7	N4	H8	115.290

	hartrees
Energy at 0K	-224.999274
Energy at 298.15K
HF Energy	-224.078465
Nuclear repulsion energy	124.108077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3796	3655
2	A₁	3666	3530
3	A₁	1797	1730
4	A₁	1641	1580
5	A₁	1140	1097
6	A₁	972	936
7	A₁	474	456
8	A₂	362	349
9	A₂	450i	433i
10	B₁	777	749
11	B₁	571	550
12	B₁	355i	342i
13	B₂	3793	3653
14	B₂	3658	3522
15	B₂	1638	1577
16	B₂	1436	1383
17	B₂	985	948
18	B₂	559	538

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.363
N3	1.152	-0.599
N4	-1.152	-0.599
H5	2.016	-0.095
H6	1.167	-1.598
H7	-2.016	-0.095
H8	-1.167	-1.598

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2204	1.3704	1.3704	2.0303	2.0957	2.0303	2.0957
O2	1.2204		2.2754	2.2754	2.4886	3.1828	2.4886	3.1828
N3	1.3704	2.2754		2.3047	0.9999	0.9993	3.2084	2.5253
N4	1.3704	2.2754	2.3047		3.2084	2.5253	0.9999	0.9993
H5	2.0303	2.4886	0.9999	3.2084		1.7260	4.0326	3.5199
H6	2.0957	3.1828	0.9993	2.5253	1.7260		3.5199	2.3337
H7	2.0303	2.4886	3.2084	0.9999	4.0326	3.5199		1.7260
H8	2.0957	3.1828	2.5253	0.9993	3.5199	2.3337	1.7260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.008	C1	N3	H6	123.597
C1	N4	H7	117.008	C1	N4	H8	123.597
O2	C1	N3	122.766	O2	C1	N4	122.766
N3	C1	N4	114.469	H5	N3	H6	119.395
H7	N4	H8	119.395

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)