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	-216.520704
Energy at 298.15K
HF Energy	-215.915224
Nuclear repulsion energy	115.957912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3266	3142
2	A'	3181	3060
3	A'	3160	3040
4	A'	3040	2925
5	A'	1723	1658
6	A'	1555	1496
7	A'	1473	1418
8	A'	1449	1394
9	A'	1329	1278
10	A'	1154	1110
11	A'	1029	990
12	A'	930	895
13	A'	608	585
14	A'	281	270
15	A"	3081	2964
16	A"	1272	1224
17	A"	1069	1029
18	A"	1005	967
19	A"	920	885
20	A"	557	536
21	A"	163	157

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-0.197	0.000
C2	0.000	0.962	0.000
C3	1.335	0.828	0.000
F4	-0.266	-1.411	0.000
H5	1.991	1.696	0.000
H6	1.802	-0.155	0.000
H7	-0.467	1.951	0.000
H8	-1.601	-0.174	0.891
H9	-1.601	-0.174	-0.891

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5019	2.5087	1.3963	3.5020	2.7576	2.2021	1.1008	1.1008
C2	1.5019		1.3414	2.3883	2.1219	2.1199	1.0932	2.1561	2.1561
C3	2.5087	1.3414		2.7525	1.0886	1.0878	2.1230	3.2275	3.2275
F4	1.3963	2.3883	2.7525		3.8408	2.4202	3.3678	2.0266	2.0266
H5	3.5020	2.1219	1.0886	3.8408		1.8604	2.4711	4.1467	4.1467
H6	2.7576	2.1199	1.0878	2.4202	1.8604		3.0952	3.5180	3.5180
H7	2.2021	1.0932	2.1230	3.3678	2.4711	3.0952		2.5679	2.5679
H8	1.1008	2.1561	3.2275	2.0266	4.1467	3.5180	2.5679		1.7822
H9	1.1008	2.1561	3.2275	2.0266	4.1467	3.5180	2.5679	1.7822

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

using model chemistry: CCSD(T)/6-31G*

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	123.746	C1	C2	H7	115.207
C2	C1	F4	110.935	C2	C1	H8	110.931
C2	C1	H9	110.931	C2	C3	H5	121.319
C2	C3	H6	121.197	C3	C2	H7	121.048
F4	C1	H8	107.913	F4	C1	H9	107.913
H5	C3	H6	117.484

	hartrees
Energy at 0K	-216.519570
Energy at 298.15K
HF Energy	-215.914500
Nuclear repulsion energy	113.530382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3245	3122
2	A	3178	3058
3	A	3157	3038
4	A	3102	2985
5	A	3050	2935
6	A	1719	1654
7	A	1557	1498
8	A	1491	1435
9	A	1420	1366
10	A	1327	1277
11	A	1278	1230
12	A	1203	1158
13	A	1082	1041
14	A	1017	978
15	A	999	961
16	A	943	908
17	A	928	893
18	A	643	619
19	A	438	422
20	A	327	315
21	A	107	103

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.450	0.299
C2	0.640	-0.380	0.244
C3	1.817	0.083	-0.207
F4	-1.656	-0.237	-0.329
H5	2.715	-0.532	-0.206
H6	1.923	1.099	-0.592
H7	0.548	-1.402	0.617
H8	-0.917	0.640	1.337
H9	-0.467	1.412	-0.212

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4990	2.5027	1.4031	3.5003	2.7589	2.2054	1.0999	1.0989
C2	1.4990		1.3427	2.3712	2.1283	2.1285	1.0920	2.1593	2.1557
C3	2.5027	1.3427		3.4902	1.0888	1.0909	2.1209	3.1890	2.6421
F4	1.4031	2.3712	3.4902		4.3830	3.8293	2.6664	2.0226	2.0369
H5	3.5003	2.1283	1.0888	4.3830		1.8539	2.4764	4.1168	3.7289
H6	2.7589	2.1285	1.0909	3.8293	1.8539		3.0997	3.4634	2.4395
H7	2.2054	1.0920	2.1209	2.6664	2.4764	3.0997		2.6144	3.1047
H8	1.0999	2.1593	3.1890	2.0226	4.1168	3.4634	2.6144		1.7890
H9	1.0989	2.1557	2.6421	2.0369	3.7289	2.4395	3.1047	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.367	C1	C2	H7	115.793
C2	C1	F4	109.541	C2	C1	H8	111.450
C2	C1	H9	111.224	C2	C3	H5	121.813
C2	C3	H6	121.652	C3	C2	H7	120.828
F4	C1	H8	107.196	F4	C1	H9	108.392
H5	C3	H6	116.534

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

using model chemistry: CCSD(T)/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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