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	-224.990515
Energy at 298.15K	-224.996762
HF Energy	-224.085599
Nuclear repulsion energy	124.484938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3551	46.91
2	A	3636	3458	4.57
3	A	1849	1759	463.03
4	A	1670	1588	0.15
5	A	1210	1151	5.41
6	A	977	929	11.71
7	A	596	567	84.38
8	A	483	460	1.22
9	A	379	361	70.38
10	B	3734	3551	28.80
11	B	3631	3453	53.68
12	B	1675	1593	179.78
13	B	1451	1380	207.29
14	B	1083	1030	25.37
15	B	811	772	67.73
16	B	593	564	139.03
17	B	561	534	145.40
18	B	454	432	86.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.352
N3	0.000	1.152	-0.609
N4	0.000	-1.152	-0.609
H5	0.208	1.974	-0.073
H6	0.441	1.115	-1.509
H7	-0.208	-1.974	-0.073
H8	-0.441	-1.115	-1.509

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2066	1.3774	1.3774	1.9965	2.0433	1.9965	2.0433
O2	1.2066		2.2749	2.2749	2.4436	3.1023	2.4436	3.1023
N3	1.3774	2.2749		2.3039	1.0027	1.0025	3.1779	2.4783
N4	1.3774	2.2749	2.3039		3.1779	2.4783	1.0027	1.0025
H5	1.9965	2.4436	1.0027	3.1779		1.6889	3.9689	3.4669
H6	2.0433	3.1023	1.0025	2.4783	1.6889		3.4669	2.3975
H7	1.9965	2.4436	3.1779	1.0027	3.9689	3.4669		1.6889
H8	2.0433	3.1023	2.4783	1.0025	3.4669	2.3975	1.6889

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD=FULL/aug-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	113.101	C1	N3	H6	117.452
C1	N4	H7	113.101	C1	N4	H8	117.452
O2	C1	N3	123.242	O2	C1	N4	123.242
N3	C1	N4	113.515	H5	N3	H6	114.759
H7	N4	H8	114.759

	hartrees
Energy at 0K	-224.988841
Energy at 298.15K	-224.994612
HF Energy	-224.084469
Nuclear repulsion energy	124.545985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3583	51.89
2	A'	3660	3481	8.23
3	A'	1836	1746	496.28
4	A'	1679	1597	10.83
5	A'	1200	1141	5.12
6	A'	986	937	14.88
7	A'	802	762	24.65
8	A'	548	521	28.73
9	A'	487	464	16.36
10	A'	406	386	348.54
11	A"	3765	3581	32.12
12	A"	3651	3473	59.85
13	A"	1667	1585	203.14
14	A"	1454	1383	213.52
15	A"	1042	991	20.32
16	A"	581	553	24.38
17	A"	412	392	65.35
18	A"	169	160	35.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.140	0.000
O2	0.037	1.349	0.000
N3	0.037	-0.599	1.156
N4	0.037	-0.599	-1.156
H5	-0.161	-0.074	1.985
H6	-0.272	-1.551	1.149
H7	-0.161	-0.074	-1.985
H8	-0.272	-1.551	-1.149

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2096	1.3722	1.3722	2.0035	2.0634	2.0035	2.0634
O2	1.2096		2.2655	2.2655	2.4505	3.1345	2.4505	3.1345
N3	1.3722	2.2655		2.3114	1.0010	1.0003	3.1902	2.5123
N4	1.3722	2.2655	2.3114		3.1902	2.5123	1.0010	1.0003
H5	2.0035	2.4505	1.0010	3.1902		1.7003	3.9695	3.4659
H6	2.0634	3.1345	1.0003	2.5123	1.7003		3.4659	2.2978
H7	2.0035	2.4505	3.1902	1.0010	3.9695	3.4659		1.7003
H8	2.0634	3.1345	2.5123	1.0003	3.4659	2.2978	1.7003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.273	C1	N3	H6	120.036
C1	N4	H7	114.273	C1	N4	H8	120.036
O2	C1	N3	122.558	O2	C1	N4	122.558
N3	C1	N4	114.753	H5	N3	H6	116.337
H7	N4	H8	116.337

	hartrees
Energy at 0K	-224.988141
Energy at 298.15K
HF Energy	-224.084450
Nuclear repulsion energy	124.710141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3814	3627	69.17
2	A₁	3692	3511	9.31
3	A₁	1824	1734	545.10
4	A₁	1663	1581	0.13
5	A₁	1158	1101	0.88
6	A₁	995	946	14.19
7	A₁	485	462	2.78
8	A₂	380	362	0.00
9	A₂	389i	370i	0.00
10	B₁	800	761	5.39
11	B₁	582	554	9.70
12	B₁	300i	285i	439.66
13	B₂	3812	3626	39.00
14	B₂	3683	3502	84.22
15	B₂	1659	1578	264.31
16	B₂	1457	1386	235.05
17	B₂	1002	953	11.41
18	B₂	573	545	14.93

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.352
N3	1.150	-0.593
N4	-1.150	-0.593
H5	2.011	-0.089
H6	1.167	-1.590
H7	-2.011	-0.089
H8	-1.167	-1.590

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2115	1.3642	1.3642	2.0238	2.0872	2.0238	2.0872
O2	1.2115		2.2598	2.2598	2.4736	3.1651	2.4736	3.1651
N3	1.3642	2.2598		2.3000	0.9978	0.9970	3.2008	2.5221
N4	1.3642	2.2598	2.3000		3.2008	2.5221	0.9978	0.9970
H5	2.0238	2.4736	0.9978	3.2008		1.7225	4.0216	3.5144
H6	2.0872	3.1651	0.9970	2.5221	1.7225		3.5144	2.3334
H7	2.0238	2.4736	3.2008	0.9978	4.0216	3.5144		1.7225
H8	2.0872	3.1651	2.5221	0.9970	3.5144	2.3334	1.7225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.079	C1	N3	H6	123.501
C1	N4	H7	117.079	C1	N4	H8	123.501
O2	C1	N3	122.541	O2	C1	N4	122.541
N3	C1	N4	114.917	H5	N3	H6	119.419
H7	N4	H8	119.419

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)