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	-265.209148
Energy at 298.15K	-265.216730
Nuclear repulsion energy	223.499803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3549	3499	23.40
2	A	3220	3174	4.99
3	A	3189	3143	7.53
4	A	3100	3056	3.40
5	A	3029	2985	18.87
6	A	2976	2933	35.35
7	A	1559	1536	33.48
8	A	1495	1474	2.61
9	A	1471	1450	2.11
10	A	1466	1445	8.26
11	A	1410	1390	38.33
12	A	1391	1371	0.33
13	A	1368	1348	1.01
14	A	1252	1234	14.43
15	A	1172	1156	2.33
16	A	1112	1096	6.06
17	A	1084	1069	20.49
18	A	1035	1020	2.11
19	A	980	966	9.34
20	A	942	928	0.62
21	A	896	883	3.44
22	A	806	794	13.10
23	A	688	678	26.85
24	A	666	657	1.38
25	A	663	653	8.52
26	A	624	615	19.68
27	A	492	485	66.76
28	A	337	332	4.91
29	A	241	238	5.48
30	A	86	85	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	2.119	-0.021	0.000
H2	2.522	0.492	0.893
H3	2.496	-1.055	-0.001
H4	2.522	0.493	-0.892
N5	-0.170	1.057	0.000
H6	0.152	2.023	-0.001
C7	0.625	-0.069	-0.000
N8	-0.120	-1.171	-0.000
C9	-1.432	-0.733	0.000
H10	-2.262	-1.440	0.000
C11	-1.492	0.645	0.000
H12	-2.317	1.355	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.1056	1.0998	1.1056	2.5303	2.8367	1.4953	2.5175	3.6216	4.6048	3.6724	4.6446
H2	1.1056		1.7860	1.7844	2.8920	2.9597	2.1708	3.2472	4.2344	5.2357	4.1152	4.9958
H3	1.0998	1.7860		1.7860	3.4008	3.8681	2.1148	2.6189	3.9408	4.7731	4.3353	5.3822
H4	1.1056	1.7844	1.7860		2.8914	2.9579	2.1708	3.2479	4.2348	5.2363	4.1150	4.9954
N5	2.5303	2.8920	3.4008	2.8914		1.0179	1.3786	2.2289	2.1906	3.2578	1.3850	2.1676
H6	2.8367	2.9597	3.8681	2.9579	1.0179		2.1448	3.2055	3.1790	4.2213	2.1452	2.5578
C7	1.4953	2.1708	2.1148	2.1708	1.3786	2.1448		1.3300	2.1609	3.1952	2.2342	3.2682
N8	2.5175	3.2472	2.6189	3.2479	2.2289	3.2055	1.3300		1.3825	2.1580	2.2762	3.3475
C9	3.6216	4.2344	3.9408	4.2348	2.1906	3.1790	2.1609	1.3825		1.0901	1.3800	2.2682
H10	4.6048	5.2357	4.7731	5.2363	3.2578	4.2213	3.1952	2.1580	1.0901		2.2230	2.7958
C11	3.6724	4.1152	4.3353	4.1150	1.3850	2.1452	2.2342	2.2762	1.3800	2.2230		1.0880
H12	4.6446	4.9958	5.3822	4.9954	2.1676	2.5578	3.2682	3.3475	2.2682	2.7958	1.0880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.346	C1	C7	N8	125.913
H2	C1	H3	108.159	H2	C1	H4	107.606
H2	C1	C7	112.287	H3	C1	H4	108.161
H3	C1	C7	108.189	H4	C1	C7	112.289
N5	C7	N8	110.741	N5	C11	C9	104.792
N5	C11	H12	121.984	H6	N5	C7	126.362
H6	N5	C11	125.750	C7	N5	C11	107.888
C7	N8	C9	105.611	N8	C9	H10	121.118
N8	C9	C11	110.967	C9	C11	H12	133.225
H10	C9	C11	127.915

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

using model chemistry: PBEPBE/6-31G*

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	-0.578
2	H	0.174
3	H	0.205
4	H	0.174
5	N	-0.570
6	H	0.326
7	C	0.468
8	N	-0.443
9	C	-0.054
10	H	0.138
11	C	0.009
12	H	0.153

	x	y	z	Total
	0.514	3.509	-0.001	3.547
CHELPG
AIM
ESP

	x	y	z
x	10.306	0.119	0.000
y	0.119	8.168	-0.000
z	0.000	-0.000	4.107

<r²>	140.127
(<r²>)^1/2	11.838

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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