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	-265.345223
Energy at 298.15K	-265.353054
HF Energy	-265.345223
Nuclear repulsion energy	226.092483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3689	3545	48.62
2	A	3289	3161	2.21
3	A	3257	3131	5.21
4	A	3165	3042	2.66
5	A	3099	2979	15.04
6	A	3045	2927	28.60
7	A	1617	1554	40.91
8	A	1536	1476	4.38
9	A	1504	1446	6.58
10	A	1478	1421	7.69
11	A	1450	1393	36.80
12	A	1422	1367	0.23
13	A	1396	1342	0.81
14	A	1288	1238	13.80
15	A	1202	1155	3.39
16	A	1145	1100	3.84
17	A	1110	1067	28.53
18	A	1060	1019	1.27
19	A	1012	973	8.49
20	A	971	934	1.64
21	A	934	898	2.91
22	A	881	846	8.17
23	A	741	713	48.47
24	A	701	674	5.05
25	A	688	662	0.93
26	A	652	627	10.92
27	A	541	520	66.20
28	A	348	335	5.24
29	A	256	246	5.94
30	A	79	76	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	2.081	-0.032	0.002
H2	2.469	0.147	1.006
H3	2.456	-0.989	-0.349
H4	2.459	0.756	-0.655
N5	-0.170	1.022	-0.002
H6	0.145	1.954	-0.002
C7	0.611	-0.057	-0.001
N8	-0.134	-1.130	-0.002
C9	-1.401	-0.721	0.002
H10	-2.231	-1.363	0.002
C11	-1.440	0.639	0.001
H12	-2.276	1.272	0.003

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0920	1.0860	1.0930	2.4853	2.7732	1.4698	2.4719	3.5487	4.5125	3.5838	4.5472
H2	1.0920		1.7688	1.7692	2.9570	3.1111	2.1229	3.0696	4.0908	5.0375	4.0654	4.9779
H3	1.0860	1.7688		1.7711	3.3258	3.7578	2.0962	2.6171	3.8816	4.7150	4.2368	5.2557
H4	1.0930	1.7692	1.7711		2.7221	2.6864	2.1219	3.2718	4.1843	5.1882	3.9553	4.8079
N5	2.4853	2.9570	3.3258	2.7221		0.9835	1.3319	2.1521	2.1341	3.1525	1.3262	2.1204
H6	2.7732	3.1111	3.7578	2.6864	0.9835		2.0639	3.0961	3.0897	4.0803	2.0590	2.5149
C7	1.4698	2.1229	2.0962	2.1219	1.3319	2.0639		1.3064	2.1185	3.1280	2.1657	3.1777
N8	2.4719	3.0696	2.6171	3.2718	2.1521	3.0961	1.3064		1.3305	2.1098	2.1986	3.2175
C9	3.5487	4.0908	3.8816	4.1843	2.1341	3.0897	2.1185	1.3305		1.0496	1.3613	2.1769
H10	4.5125	5.0375	4.7150	5.1882	3.1525	4.0803	3.1280	2.1098	1.0496		2.1533	2.6355
C11	3.5838	4.0654	4.2368	3.9553	1.3262	2.0590	2.1657	2.1986	1.3613	2.1533		1.0482
H12	4.5472	4.9779	5.2557	4.8079	2.1204	2.5149	3.1777	3.2175	2.1769	2.6355	1.0482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	124.944	C1	C7	N8	125.743
H2	C1	H3	108.605	H2	C1	H4	108.136
H2	C1	C7	111.074	H3	C1	H4	108.747
H3	C1	C7	109.287	H4	C1	C7	110.929
N5	C7	N8	109.313	N5	C11	C9	105.128
N5	C11	H12	126.108	H6	N5	C7	125.413
H6	N5	C11	125.462	C7	N5	C11	109.124
C7	N8	C9	106.916	N8	C9	H10	124.434
N8	C9	C11	109.518	C9	C11	H12	128.764
H10	C9	C11	126.048

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

using model chemistry: HSEh1PBE/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	-0.291
2	H	0.101
3	H	0.122
4	H	0.101
5	N	-0.058
6	H	0.153
7	C	0.100
8	N	-0.214
9	C	-0.104
10	H	0.120
11	C	-0.158
12	H	0.127

	x	y	z	Total
	0.592	3.535	-0.003	3.585
CHELPG
AIM
ESP

	x	y	z
x	10.831	0.037	-0.000
y	0.037	8.741	-0.000
z	-0.000	-0.000	5.456

<r²>	137.826
(<r²>)^1/2	11.740

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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