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	-411.816153
Energy at 298.15K	-411.824036
HF Energy	-411.816153
Nuclear repulsion energy	414.055747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3544	102.49
2	A'	3285	3143	0.41
3	A'	3227	3087	12.15
4	A'	3213	3074	11.82
5	A'	1695	1621	69.08
6	A'	1656	1584	91.63
7	A'	1565	1497	33.63
8	A'	1516	1450	2.39
9	A'	1461	1397	81.87
10	A'	1439	1377	23.58
11	A'	1393	1333	53.26
12	A'	1339	1281	18.69
13	A'	1332	1274	13.65
14	A'	1302	1245	28.45
15	A'	1221	1168	5.51
16	A'	1156	1105	7.91
17	A'	1104	1056	15.43
18	A'	950	909	0.53
19	A'	916	876	10.40
20	A'	816	781	13.31
21	A'	660	631	0.21
22	A'	568	544	3.57
23	A'	450	431	13.44
24	A"	1001	958	0.06
25	A"	945	904	11.91
26	A"	892	853	8.57
27	A"	800	765	8.99
28	A"	666	637	4.71
29	A"	621	594	26.67
30	A"	542	518	98.37
31	A"	417	398	2.67
32	A"	245	234	0.34
33	A"	229	219	4.99

Atom	x (Å)	y (Å)
N1	-1.807	-1.252
C2	-2.097	0.064
N3	-1.267	1.094
C4	0.000	0.700
C5	0.451	-0.623
C6	-0.534	-1.605
N7	1.827	-0.683
C8	2.174	0.571
N9	1.122	1.462
H10	-3.152	0.301
H11	-0.308	-2.666
H12	3.199	0.904
H13	1.164	2.468

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3477	2.4069	2.6596	2.3441	1.3209	3.6784	4.3784	3.9930	2.0549	2.0605	5.4504	4.7603
C2	1.3477		1.3222	2.1910	2.6392	2.2869	3.9946	4.3008	3.5094	1.0817	3.2639	5.3620	4.0509
N3	2.4069	1.3222		1.3269	2.4290	2.7970	3.5682	3.4806	2.4175	2.0449	3.8801	4.4701	2.7925
C4	2.6596	2.1910	1.3269		1.3976	2.3663	2.2915	2.1778	1.3566	3.1773	3.3798	3.2055	2.1166
C5	2.3441	2.6392	2.4290	1.3976		1.3916	1.3773	2.0960	2.1901	3.7202	2.1796	3.1435	3.1715
C6	1.3209	2.2869	2.7970	2.3663	1.3916		2.5352	3.4744	3.4860	3.2389	1.0843	4.4983	4.4128
N7	3.6784	3.9946	3.5682	2.2915	1.3773	2.5352		1.3012	2.2579	5.0759	2.9141	2.0978	3.2195
C8	4.3784	4.3008	3.4806	2.1778	2.0960	3.4744	1.3012		1.3784	5.3330	4.0792	1.0778	2.1485
N9	3.9930	3.5094	2.4175	1.3566	2.1901	3.4860	2.2579	1.3784		4.4291	4.3687	2.1504	1.0064
H10	2.0549	1.0817	2.0449	3.1773	3.7202	3.2389	5.0759	5.3330	4.4291		4.1102	6.3797	4.8294
H11	2.0605	3.2639	3.8801	3.3798	2.1796	1.0843	2.9141	4.0792	4.3687	4.1102		5.0046	5.3404
H12	5.4504	5.3620	4.4701	3.2055	3.1435	4.4983	2.0978	1.0778	2.1504	6.3797	5.0046		2.5660
H13	4.7603	4.0509	2.7925	2.1166	3.1715	4.4128	3.2195	2.1485	1.0064	4.8294	5.3404	2.5660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.706	N1	C2	H10	115.089
N1	C6	C5	119.559	N1	C6	H11	117.553
C2	N1	C6	117.951	C2	N3	C4	111.595
N3	C2	H10	116.205	N3	C4	C5	126.114
N3	C4	N9	128.543	C4	C5	C6	116.074
C4	C5	N7	111.343	C4	N9	C8	105.553
C4	N9	H13	126.575	C5	C4	N9	105.343
C5	C6	H11	122.888	C5	N7	C8	102.952
C6	C5	N7	132.583	N7	C8	N9	114.808
N7	C8	H12	123.458	C8	N9	H13	127.872
N9	C8	H12	121.734

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B1B95/6-31+G**

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	-0.222
2	C	0.059
3	N	-0.276
4	C	0.106
5	C	0.281
6	C	-0.241
7	N	-0.342
8	C	0.239
9	N	-0.415
10	H	0.151
11	H	0.167
12	H	0.168
13	H	0.326

	x	y	z	Total
	2.251	3.010	0.000	3.758
CHELPG
AIM
ESP

	x	y	z
x	15.949	1.297	0.000
y	1.297	12.767	0.000
z	0.000	0.000	6.338

<r²>	252.673
(<r²>)^1/2	15.896

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)