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	-411.606680
Energy at 298.15K	-411.614614
HF Energy	-411.606680
Nuclear repulsion energy	414.104998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3548	75.81
2	A'	3262	3130	1.83
3	A'	3203	3074	20.03
4	A'	3189	3060	18.95
5	A'	1688	1620	68.38
6	A'	1648	1582	85.40
7	A'	1554	1491	28.57
8	A'	1509	1448	2.55
9	A'	1454	1395	52.53
10	A'	1442	1384	37.07
11	A'	1387	1331	65.28
12	A'	1331	1278	12.91
13	A'	1324	1271	16.73
14	A'	1297	1245	33.11
15	A'	1219	1170	6.97
16	A'	1152	1105	7.08
17	A'	1101	1057	16.19
18	A'	956	917	1.51
19	A'	922	885	12.40
20	A'	818	785	14.18
21	A'	666	639	0.34
22	A'	574	551	3.82
23	A'	448	430	13.10
24	A"	999	959	0.34
25	A"	947	909	11.44
26	A"	883	847	5.47
27	A"	826	793	12.49
28	A"	674	647	4.83
29	A"	631	606	31.10
30	A"	560	537	105.23
31	A"	423	405	3.57
32	A"	249	239	0.42
33	A"	233	224	5.39

Atom	x (Å)	y (Å)
N1	-1.810	-1.249
C2	-2.094	0.068
N3	-1.265	1.097
C4	0.000	0.701
C5	0.451	-0.623
C6	-0.538	-1.602
N7	1.827	-0.687
C8	2.175	0.565
N9	1.125	1.460
H10	-3.151	0.307
H11	-0.314	-2.665
H12	3.202	0.896
H13	1.167	2.464

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3470	2.4084	2.6604	2.3453	1.3197	3.6798	4.3782	3.9937	2.0543	2.0595	5.4518	4.7593
C2	1.3470		1.3216	2.1879	2.6369	2.2825	3.9932	4.2979	3.5072	1.0834	3.2611	5.3609	4.0474
N3	2.4084	1.3216		1.3258	2.4298	2.7956	3.5702	3.4810	2.4175	2.0441	3.8803	4.4721	2.7905
C4	2.6604	2.1879	1.3258		1.3989	2.3654	2.2947	2.1791	1.3569	3.1752	3.3805	3.2083	2.1147
C5	2.3453	2.6369	2.4298	1.3989		1.3915	1.3779	2.0943	2.1896	3.7196	2.1801	3.1434	3.1698
C6	1.3197	2.2825	2.7956	2.3654	1.3915		2.5360	3.4727	3.4847	3.2360	1.0859	4.4982	4.4098
N7	3.6798	3.9932	3.5702	2.2947	1.3779	2.5360		1.3002	2.2592	5.0761	2.9146	2.0974	3.2201
C8	4.3782	4.2979	3.4810	2.1791	2.0943	3.4727	1.3002		1.3794	5.3318	4.0779	1.0794	2.1498
N9	3.9937	3.5072	2.4175	1.3569	2.1896	3.4847	2.2592	1.3794		4.4281	4.3686	2.1526	1.0053
H10	2.0543	1.0834	2.0441	3.1752	3.7196	3.2360	5.0761	5.3318	4.4281		4.1085	6.3802	4.8267
H11	2.0595	3.2611	3.8803	3.3805	2.1801	1.0859	2.9146	4.0779	4.3686	4.1085		5.0046	5.3389
H12	5.4518	5.3609	4.4721	3.2083	3.1434	4.4982	2.0974	1.0794	2.1526	6.3802	5.0046		2.5692
H13	4.7593	4.0474	2.7905	2.1147	3.1698	4.4098	3.2201	2.1498	1.0053	4.8267	5.3389	2.5692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.969	N1	C2	H10	114.974
N1	C6	C5	119.757	N1	C6	H11	117.439
C2	N1	C6	117.720	C2	N3	C4	111.461
N3	C2	H10	116.056	N3	C4	C5	126.170
N3	C4	N9	128.613	C4	C5	C6	115.923
C4	C5	N7	111.457	C4	N9	C8	105.564
C4	N9	H13	126.426	C5	C4	N9	105.217
C5	C6	H11	122.804	C5	N7	C8	102.852
C6	C5	N7	132.620	N7	C8	N9	114.910
N7	C8	H12	123.363	C8	N9	H13	128.010
N9	C8	H12	121.727

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HSEh1PBE/6-311G*

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	N	-0.319
2	C	0.012
3	N	-0.335
4	C	0.471
5	C	-0.063
6	C	0.020
7	N	-0.341
8	C	0.098
9	N	-0.612
10	H	0.221
11	H	0.236
12	H	0.238
13	H	0.374

	x	y	z	Total
	2.234	3.025	0.000	3.761
CHELPG
AIM
ESP

	x	y	z
x	14.917	1.372	0.000
y	1.372	11.627	0.000
z	0.000	0.000	5.026

<r²>	252.199
(<r²>)^1/2	15.881

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)