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	-285.330284
Energy at 298.15K	-285.336785
HF Energy	-285.330284
Nuclear repulsion energy	224.412562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3299	3156	0.36
2	A	3277	3135	0.00
3	A	3165	3027	6.57
4	A	3135	2998	13.07
5	A	3066	2933	15.10
6	A	1653	1581	31.43
7	A	1525	1458	3.89
8	A	1503	1437	21.48
9	A	1485	1421	9.88
10	A	1464	1400	46.30
11	A	1412	1350	0.96
12	A	1309	1252	2.15
13	A	1181	1130	20.25
14	A	1097	1049	9.73
15	A	1071	1025	2.70
16	A	1046	1001	1.61
17	A	986	943	11.55
18	A	977	935	9.49
19	A	933	892	14.48
20	A	901	862	0.55
21	A	790	756	48.47
22	A	674	645	0.04
23	A	671	642	5.14
24	A	623	596	5.46
25	A	338	323	6.86
26	A	275	263	5.89
27	A	114	110	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.122	0.029	-0.000
H2	2.508	0.542	0.884
H3	2.491	-0.997	-0.000
H4	2.508	0.542	-0.884
C5	-1.481	0.567	-0.000
O6	-1.364	-0.763	-0.000
N7	-0.023	-1.103	0.000
C8	0.631	0.030	-0.000
C9	-0.259	1.140	0.000
H10	-0.017	2.189	0.000
H11	-2.488	0.953	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0925	1.0899	1.0925	3.6428	3.5751	2.4251	1.4914	2.6278	3.0403	4.7014
H2	1.0925		1.7745	1.7678	4.0857	4.1808	3.1451	2.1374	2.9659	3.1417	5.0900
H3	1.0899	1.7745		1.7745	4.2688	3.8626	2.5163	2.1249	3.4829	4.0549	5.3469
H4	1.0925	1.7678	1.7745		4.0856	4.1808	3.1452	2.1374	2.9660	3.1419	5.0899
C5	3.6428	4.0857	4.2688	4.0856		1.3353	2.2168	2.1787	1.3491	2.1850	1.0782
O6	3.5751	4.1808	3.8626	4.1808	1.3353		1.3838	2.1466	2.2006	3.2453	2.0508
N7	2.4251	3.1451	2.5163	3.1452	2.2168	1.3838		1.3073	2.2551	3.2921	3.2094
C8	1.4914	2.1374	2.1249	2.1374	2.1787	2.1466	1.3073		1.4230	2.2548	3.2521
C9	2.6278	2.9659	3.4829	2.9660	1.3491	2.2006	2.2551	1.4230		1.0770	2.2363
H10	3.0403	3.1417	4.0549	3.1419	2.1850	3.2453	3.2921	2.2548	1.0770		2.7630
H11	4.7014	5.0900	5.3469	5.0899	1.0782	2.0508	3.2094	3.2521	2.2363	2.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.962	C1	C8	C9	128.735
H2	C1	H3	108.798	H2	C1	H4	108.007
H2	C1	C8	110.677	H3	C1	H4	108.798
H3	C1	C8	109.826	H4	C1	C8	110.678
C5	O6	N7	109.216	C5	C9	C8	103.585
C5	C9	H10	128.123	O6	C5	C9	110.118
O6	C5	H11	115.948	O6	N7	C8	105.778
N7	C8	C9	111.303	C8	C9	H10	128.292
C9	C5	H11	133.934

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: wB97X-D/6-311G**

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	-0.283
2	H	0.137
3	H	0.147
4	H	0.137
5	C	0.173
6	O	-0.191
7	N	-0.158
8	C	0.110
9	C	-0.337
10	H	0.124
11	H	0.141

	x	y	z	Total
	0.505	2.987	-0.001	3.029
CHELPG
AIM
ESP

	x	y	z
x	9.349	-0.103	0.000
y	-0.103	7.428	0.000
z	0.000	0.000	4.465

<r²>	135.778
(<r²>)^1/2	11.652

All results from a given calculation for C4H5NO (3-Methylisoxazole)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)