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	-410.932423
Energy at 298.15K	-410.939706
HF Energy	-409.586736
Nuclear repulsion energy	413.561019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3722	3528	112.39
2	A'	3295	3124	0.69
3	A'	3244	3075	13.10
4	A'	3229	3061	10.06
5	A'	1700	1611	65.26
6	A'	1667	1580	73.90
7	A'	1574	1492	33.81
8	A'	1533	1453	11.38
9	A'	1470	1394	94.12
10	A'	1455	1379	8.59
11	A'	1401	1328	55.29
12	A'	1350	1280	28.44
13	A'	1323	1254	6.79
14	A'	1235	1171	14.42
15	A'	1232	1168	40.86
16	A'	1151	1092	9.36
17	A'	1111	1053	17.15
18	A'	966	916	0.03
19	A'	936	888	13.09
20	A'	820	778	11.85
21	A'	672	637	0.15
22	A'	582	551	2.40
23	A'	452	428	13.65
24	A"	920	872	0.03
25	A"	857	813	6.12
26	A"	847	803	22.79
27	A"	658	624	11.62
28	A"	642	608	0.09
29	A"	532	504	25.38
30	A"	368	349	10.75
31	A"	297	281	80.93
32	A"	193	183	10.67
33	A"	148	140	0.68

Atom	x (Å)	y (Å)
N1	-1.809	-1.257
C2	-2.097	0.065
N3	-1.271	1.096
C4	0.000	0.700
C5	0.449	-0.620
C6	-0.536	-1.604
N7	1.832	-0.686
C8	2.176	0.569
N9	1.125	1.464
H10	-3.151	0.302
H11	-0.308	-2.662
H12	3.200	0.901
H13	1.169	2.468

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3527	2.4137	2.6652	2.3466	1.3200	3.6860	4.3839	4.0014	2.0560	2.0566	5.4541	4.7688
C2	1.3527		1.3217	2.1915	2.6371	2.2859	4.0009	4.3033	3.5128	1.0794	3.2619	5.3627	4.0547
N3	2.4137	1.3217		1.3308	2.4294	2.7988	3.5783	3.4868	2.4233	2.0410	3.8798	4.4744	2.7984
C4	2.6652	2.1915	1.3308		1.3943	2.3663	2.2977	2.1802	1.3596	3.1756	3.3767	3.2060	2.1191
C5	2.3466	2.6371	2.4294	1.3943		1.3930	1.3847	2.0968	2.1907	3.7158	2.1785	3.1430	3.1705
C6	1.3200	2.2859	2.7988	2.3663	1.3930		2.5401	3.4759	3.4893	3.2357	1.0821	4.4983	4.4149
N7	3.6860	4.0009	3.5783	2.2977	1.3847	2.5401		1.3018	2.2639	5.0798	2.9132	2.0952	3.2234
C8	4.3839	4.3033	3.4868	2.1802	2.0968	3.4759	1.3018		1.3808	5.3335	4.0762	1.0759	2.1496
N9	4.0014	3.5128	2.4233	1.3596	2.1907	3.4893	2.2639	1.3808		4.4304	4.3682	2.1500	1.0048
H10	2.0560	1.0794	2.0410	3.1756	3.7158	3.2357	5.0798	5.3335	4.4304		4.1067	6.3784	4.8319
H11	2.0566	3.2619	3.8798	3.3767	2.1785	1.0821	2.9132	4.0762	4.3682	4.1067		5.0004	5.3387
H12	5.4541	5.3627	4.4744	3.2060	3.1430	4.4983	2.0952	1.0759	2.1500	6.3784	5.0004		2.5652
H13	4.7688	4.0547	2.7984	2.1191	3.1705	4.4149	3.2234	2.1496	1.0048	4.8319	5.3387	2.5652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.976	N1	C2	H10	114.963
N1	C6	C5	119.731	N1	C6	H11	117.441
C2	N1	C6	117.579	C2	N3	C4	111.418
N3	C2	H10	116.061	N3	C4	C5	126.104
N3	C4	N9	128.501	C4	C5	C6	116.193
C4	C5	N7	111.546	C4	N9	C8	105.411
C4	N9	H13	126.690	C5	C4	N9	105.395
C5	C6	H11	122.828	C5	N7	C8	102.568
C6	C5	N7	132.261	N7	C8	N9	115.079
N7	C8	H12	123.295	C8	N9	H13	127.900
N9	C8	H12	121.625

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CCD/TZVP

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 C5H4N4 (purine)

using model chemistry: CCD/TZVP

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)