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

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	C1 gauche	¹A

	hartrees
Energy at 0K	-216.585794
Energy at 298.15K
HF Energy	-215.932542
Nuclear repulsion energy	115.582843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3268	3115
2	A'	3174	3025
3	A'	3159	3011
4	A'	3035	2892
5	A'	1701	1621
6	A'	1494	1424
7	A'	1441	1373
8	A'	1416	1350
9	A'	1296	1235
10	A'	1142	1088
11	A'	1008	960
12	A'	918	875
13	A'	602	574
14	A'	274	261
15	A"	3080	2936
16	A"	1262	1203
17	A"	1037	989
18	A"	996	950
19	A"	919	876
20	A"	547	522
21	A"	172	164

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-0.203	0.000
C2	0.000	0.964	0.000
C3	1.344	0.831	0.000
F4	-0.273	-1.413	0.000
H5	2.000	1.710	0.000
H6	1.810	-0.161	0.000
H7	-0.470	1.960	0.000
H8	-1.607	-0.171	0.897
H9	-1.607	-0.171	-0.897

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5086	2.5214	1.3892	3.5211	2.7655	2.2170	1.1090	1.1090
C2	1.5086		1.3506	2.3931	2.1349	2.1313	1.1011	2.1625	2.1625
C3	2.5214	1.3506		2.7663	1.0971	1.0965	2.1365	3.2432	3.2432
F4	1.3892	2.3931	2.7663		3.8633	2.4300	3.3790	2.0315	2.0315
H5	3.5211	2.1349	1.0971	3.8633		1.8815	2.4828	4.1663	4.1663
H6	2.7655	2.1313	1.0965	2.4300	1.8815		3.1141	3.5326	3.5326
H7	2.2170	1.1011	2.1365	3.3790	2.4828	3.1141		2.5766	2.5766
H8	1.1090	2.1625	3.2432	2.0315	4.1663	3.5326	2.5766		1.7935
H9	1.1090	2.1625	3.2432	2.0315	4.1663	3.5326	2.5766	1.7935

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.647	C1	C2	H7	115.436
C2	C1	F4	111.282	C2	C1	H8	110.477
C2	C1	H9	110.477	C2	C3	H5	121.088
C2	C3	H6	120.783	C3	C2	H7	120.917
F4	C1	H8	108.291	F4	C1	H9	108.291
H5	C3	H6	118.129

	hartrees
Energy at 0K	-216.584262
Energy at 298.15K
HF Energy	-215.931334
Nuclear repulsion energy	113.154695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3248	3096
2	A	3174	3025
3	A	3148	3001
4	A	3100	2955
5	A	3044	2901
6	A	1699	1619
7	A	1496	1426
8	A	1456	1388
9	A	1390	1325
10	A	1294	1234
11	A	1264	1205
12	A	1177	1122
13	A	1074	1024
14	A	999	952
15	A	980	934
16	A	925	882
17	A	921	878
18	A	638	608
19	A	428	408
20	A	324	309
21	A	109	104

Atom	x (Å)	y (Å)	z (Å)
C1	-0.616	0.433	0.315
C2	0.644	-0.389	0.243
C3	1.822	0.095	-0.212
F4	-1.657	-0.225	-0.343
H5	2.730	-0.521	-0.222
H6	1.910	1.127	-0.582
H7	0.567	-1.426	0.602
H8	-0.929	0.581	1.368
H9	-0.467	1.424	-0.156

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5065	2.5174	1.3959	3.5210	2.7695	2.2222	1.1082	1.1072
C2	1.5065		1.3518	2.3803	2.1409	2.1398	1.1005	2.1643	2.1633
C3	2.5174	1.3518		3.4961	1.0975	1.0995	2.1332	3.2097	2.6476
F4	1.3959	2.3803	3.4961		4.3987	3.8220	2.6990	2.0263	2.0414
H5	3.5210	2.1409	1.0975	4.3987		1.8753	2.4851	4.1395	3.7431
H6	2.7695	2.1398	1.0995	3.8220	1.8753		3.1180	3.4877	2.4338
H7	2.2222	1.1005	2.1332	2.6990	2.4851	3.1180		2.6181	3.1250
H8	1.1082	2.1643	3.2097	2.0263	4.1395	3.4877	2.6181		1.8013
H9	1.1072	2.1633	2.6476	2.0414	3.7431	2.4338	3.1250	1.8013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.370	C1	C2	H7	116.075
C2	C1	F4	110.136	C2	C1	H8	110.810
C2	C1	H9	110.794	C2	C3	H5	121.533
C2	C3	H6	121.257	C3	C2	H7	120.547
F4	C1	H8	107.481	F4	C1	H9	108.736
H5	C3	H6	117.209

All results from a given calculation for CH2CHCH2F (Allyl Fluoride)

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)