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	-411.918485
Energy at 298.15K	-411.926362
HF Energy	-411.918485
Nuclear repulsion energy	415.284358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3530	102.42
2	A'	3267	3126	0.39
3	A'	3209	3071	12.24
4	A'	3197	3059	12.57
5	A'	1683	1610	69.89
6	A'	1646	1575	86.55
7	A'	1554	1487	31.33
8	A'	1510	1445	1.73
9	A'	1452	1390	71.22
10	A'	1433	1371	25.46
11	A'	1388	1328	57.03
12	A'	1331	1274	18.61
13	A'	1316	1259	8.39
14	A'	1296	1240	43.62
15	A'	1219	1167	5.74
16	A'	1154	1104	7.34
17	A'	1098	1051	16.63
18	A'	954	913	0.75
19	A'	918	878	11.01
20	A'	817	782	13.02
21	A'	663	634	0.21
22	A'	571	547	3.41
23	A'	451	431	13.37
24	A"	988	946	0.06
25	A"	934	894	12.22
26	A"	886	848	8.90
27	A"	792	758	8.27
28	A"	667	638	3.41
29	A"	619	593	29.19
30	A"	533	510	93.50
31	A"	411	393	1.63
32	A"	241	231	0.24
33	A"	222	212	4.32

Atom	x (Å)	y (Å)
N1	-1.803	-1.246
C2	-2.093	0.067
N3	-1.264	1.092
C4	0.000	0.698
C5	0.448	-0.622
C6	-0.535	-1.600
N7	1.822	-0.683
C8	2.172	0.566
N9	1.123	1.458
H10	-3.146	0.305
H11	-0.311	-2.659
H12	3.197	0.895
H13	1.166	2.460

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3449	2.3998	2.6519	2.3361	1.3165	3.6693	4.3694	3.9841	2.0516	2.0547	5.4396	4.7493
C2	1.3449		1.3181	2.1860	2.6324	2.2816	3.9866	4.2945	3.5035	1.0799	3.2566	5.3544	4.0435
N3	2.3998	1.3181		1.3244	2.4226	2.7892	3.5610	3.4768	2.4149	2.0402	3.8703	4.4658	2.7892
C4	2.6519	2.1860	1.3244		1.3938	2.3597	2.2868	2.1764	1.3555	3.1709	3.3714	3.2031	2.1131
C5	2.3361	2.6324	2.4226	1.3938		1.3869	1.3761	2.0943	2.1862	3.7117	2.1739	3.1400	3.1646
C6	1.3165	2.2816	2.7892	2.3597	1.3869		2.5298	3.4677	3.4783	3.2320	1.0822	4.4896	4.4024
N7	3.6693	3.9866	3.5610	2.2868	1.3761	2.5298		1.2975	2.2522	5.0661	2.9080	2.0930	3.2111
C8	4.3694	4.2945	3.4768	2.1764	2.0943	3.4677	1.2975		1.3770	5.3253	4.0707	1.0761	2.1445
N9	3.9841	3.5035	2.4149	1.3555	2.1862	3.4783	2.2522	1.3770		4.4221	4.3591	2.1492	1.0035
H10	2.0516	1.0799	2.0402	3.1709	3.7117	3.2320	5.0661	5.3253	4.4221		4.1013	6.3709	4.8214
H11	2.0547	3.2566	3.8703	3.3714	2.1739	1.0822	2.9080	4.0707	4.3591	4.1013		4.9939	5.3280
H12	5.4396	5.3544	4.4658	3.2031	3.1400	4.4896	2.0930	1.0761	2.1492	6.3709	4.9939		2.5639
H13	4.7493	4.0435	2.7892	2.1131	3.1646	4.4024	3.2111	2.1445	1.0035	4.8214	5.3280	2.5639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.617	N1	C2	H10	115.145
N1	C6	C5	119.549	N1	C6	H11	117.537
C2	N1	C6	118.026	C2	N3	C4	111.635
N3	C2	H10	116.238	N3	C4	C5	126.050
N3	C4	N9	128.611	C4	C5	C6	116.123
C4	C5	N7	111.294	C4	N9	C8	105.588
C4	N9	H13	126.562	C5	C4	N9	105.339
C5	C6	H11	122.914	C5	N7	C8	103.091
C6	C5	N7	132.584	N7	C8	N9	114.689
N7	C8	H12	123.438	C8	N9	H13	127.850
N9	C8	H12	121.873

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B1B95/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

Number	Element	Mulliken
1	N	-0.066
2	C	-0.066
3	N	-0.044
4	C	-0.155
5	C	0.021
6	C	-0.175
7	N	-0.037
8	C	-0.035
9	N	-0.083
10	H	0.120
11	H	0.122
12	H	0.135
13	H	0.262

	x	y	z	Total
	2.229	2.985	0.000	3.726
CHELPG
AIM
ESP

	x	y	z
x	15.475	1.307	0.000
y	1.307	12.240	0.000
z	0.000	0.000	6.040

<r²>	251.219
(<r²>)^1/2	15.850

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)