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	-265.547114
Energy at 298.15K	-265.554903
HF Energy	-265.547114
Nuclear repulsion energy	226.014631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3700	3540	53.38
2	A	3300	3157	1.93
3	A	3270	3128	4.66
4	A	3172	3034	3.42
5	A	3118	2983	14.48
6	A	3060	2927	26.17
7	A	1624	1553	41.53
8	A	1543	1476	8.02
9	A	1516	1450	7.11
10	A	1488	1423	7.85
11	A	1462	1398	43.38
12	A	1426	1364	0.07
13	A	1402	1342	1.11
14	A	1288	1232	13.88
15	A	1198	1146	4.53
16	A	1148	1098	3.43
17	A	1111	1063	28.44
18	A	1073	1027	1.01
19	A	1015	971	7.67
20	A	976	934	2.66
21	A	935	894	2.07
22	A	908	869	7.11
23	A	765	732	57.55
24	A	705	674	3.00
25	A	686	657	0.69
26	A	653	624	10.11
27	A	552	528	71.37
28	A	349	334	5.47
29	A	258	247	6.21
30	A	39	38	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	2.103	-0.025	0.000
H2	2.489	0.486	0.884
H3	2.479	-1.044	-0.001
H4	2.489	0.487	-0.883
N5	-0.165	1.042	-0.000
H6	0.160	1.990	-0.001
C7	0.617	-0.069	-0.000
N8	-0.121	-1.151	-0.000
C9	-1.423	-0.721	-0.000
H10	-2.245	-1.417	-0.000
C11	-1.477	0.637	0.000
H12	-2.293	1.334	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0909	1.0866	1.0909	2.5060	2.7985	1.4865	2.4934	3.5948	4.5654	3.6403	4.6018
H2	1.0909		1.7673	1.7666	2.8516	2.9097	2.1427	3.2050	4.1884	5.1775	4.0655	4.9366
H3	1.0866	1.7673		1.7673	3.3673	3.8183	2.1013	2.6021	3.9156	4.7382	4.2976	5.3321
H4	1.0909	1.7666	1.7673		2.8510	2.9081	2.1427	3.2056	4.1887	5.1780	4.0653	4.9363
N5	2.5060	2.8516	3.3673	2.8510		1.0022	1.3585	2.1930	2.1659	3.2201	1.3729	2.1487
H6	2.7985	2.9097	3.8183	2.9081	1.0022		2.1089	3.1532	3.1394	4.1697	2.1236	2.5396
C7	1.4865	2.1427	2.1013	2.1427	1.3585	2.1089		1.3100	2.1425	3.1635	2.2097	3.2315
N8	2.4934	3.2050	2.6021	3.2056	2.1930	3.1532	1.3100		1.3714	2.1401	2.2434	3.3009
C9	3.5948	4.1884	3.9156	4.1887	2.1659	3.1394	2.1425	1.3714		1.0763	1.3587	2.2320
H10	4.5654	5.1775	4.7382	5.1780	3.2201	4.1697	3.1635	2.1401	1.0763		2.1922	2.7514
C11	3.6403	4.0655	4.2976	4.0653	1.3729	2.1236	2.2097	2.2434	1.3587	2.1922		1.0743
H12	4.6018	4.9366	5.3321	4.9363	2.1487	2.5396	3.2315	3.3009	2.2320	2.7514	1.0743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.434	C1	C7	N8	126.041
H2	C1	H3	108.505	H2	C1	H4	108.133
H2	C1	C7	111.555	H3	C1	H4	108.505
H3	C1	C7	108.499	H4	C1	C7	111.556
N5	C7	N8	110.525	N5	C11	C9	104.915
N5	C11	H12	122.337	H6	N5	C7	125.924
H6	N5	C11	126.079	C7	N5	C11	107.998
C7	N8	C9	106.050	N8	C9	H10	121.469
N8	C9	C11	110.512	C9	C11	H12	132.748
H10	C9	C11	128.018

All results from a given calculation for C₄H₆N₂ (1H-Imidazole, 2-methyl-)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	C	-0.618
2	H	0.262
3	H	0.267
4	H	0.262
5	N	0.026
6	H	-0.036
7	C	0.098
8	N	-0.455
9	C	-0.273
10	H	0.466
11	C	-0.477
12	H	0.478

	x	y	z	Total
	0.622	3.611	-0.000	3.665
CHELPG
AIM
ESP

	x	y	z
x	11.308	-0.018	0.000
y	-0.018	9.453	-0.000
z	0.000	-0.000	6.452

<r²>	138.050
(<r²>)^1/2	11.749

All results from a given calculation for C4H6N2 (1H-Imidazole, 2-methyl-)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆N₂ (1H-Imidazole, 2-methyl-)