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	-216.519315
Energy at 298.15K
HF Energy	-215.950139
Nuclear repulsion energy	116.259691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3360	4.73
2	A'	3273	3273	6.62
3	A'	3256	3256	6.69
4	A'	3144	3144	34.51
5	A'	1794	1794	3.97
6	A'	1540	1540	1.83
7	A'	1500	1500	9.89
8	A'	1465	1465	12.69
9	A'	1356	1356	0.33
10	A'	1178	1178	64.29
11	A'	1044	1044	34.31
12	A'	947	947	3.47
13	A'	624	624	8.56
14	A'	271	271	2.58
15	A"	3191	3191	21.11
16	A"	1306	1306	0.04
17	A"	1090	1090	14.74
18	A"	1050	1050	6.71
19	A"	1024	1024	46.99
20	A"	585	585	10.35
21	A"	176	176	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.208	0.000
C2	0.000	0.953	0.000
C3	1.329	0.851	0.000
F4	-0.268	-1.417	0.000
H5	1.954	1.738	0.000
H6	1.821	-0.116	0.000
H7	-0.480	1.931	0.000
H8	-1.587	-0.190	0.889
H9	-1.587	-0.190	-0.889

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4985	2.5105	1.3870	3.4935	2.7699	2.1891	1.0959	1.0959
C2	1.4985		1.3328	2.3855	2.1058	2.1117	1.0891	2.1486	2.1486
C3	2.5105	1.3328		2.7740	1.0852	1.0851	2.1067	3.2215	3.2215
F4	1.3870	2.3855	2.7740		3.8592	2.4612	3.3547	2.0097	2.0097
H5	3.4935	2.1058	1.0852	3.8592		1.8588	2.4417	4.1289	4.1289
H6	2.7699	2.1117	1.0851	2.4612	1.8588		3.0797	3.5233	3.5233
H7	2.1891	1.0891	2.1067	3.3547	2.4417	3.0797		2.5520	2.5520
H8	1.0959	2.1486	3.2215	2.0097	4.1289	3.5233	2.5520		1.7789
H9	1.0959	2.1486	3.2215	2.0097	4.1289	3.5233	2.5520	1.7789

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

using model chemistry: CID/daug-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	124.814	C1	C2	H7	114.637
C2	C1	F4	111.469	C2	C1	H8	110.866
C2	C1	H9	110.866	C2	C3	H5	120.780
C2	C3	H6	121.369	C3	C2	H7	120.549
F4	C1	H8	107.494	F4	C1	H9	107.494
H5	C3	H6	117.851

	hartrees
Energy at 0K	-216.519298
Energy at 298.15K
HF Energy	-215.950142
Nuclear repulsion energy	114.038339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3343	3343	10.28
2	A	3278	3278	5.23
3	A	3245	3245	7.53
4	A	3215	3215	18.53
5	A	3156	3156	30.57
6	A	1790	1790	0.25
7	A	1548	1548	4.71
8	A	1512	1512	18.78
9	A	1435	1435	16.97
10	A	1358	1358	0.06
11	A	1308	1308	4.52
12	A	1222	1222	4.22
13	A	1096	1096	132.08
14	A	1070	1070	23.43
15	A	1031	1031	47.13
16	A	1018	1018	11.40
17	A	957	957	2.62
18	A	682	682	7.25
19	A	445	445	1.99
20	A	348	348	7.99
21	A	119	119	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.610	0.424	0.333
C2	0.647	-0.385	0.251
C3	1.797	0.100	-0.220
F4	-1.637	-0.220	-0.358
H5	2.700	-0.502	-0.240
H6	1.871	1.117	-0.598
H7	0.587	-1.408	0.617
H8	-0.948	0.532	1.369
H9	-0.477	1.414	-0.112

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4971	2.4912	1.3955	3.4850	2.7392	2.2066	1.0951	1.0938
C2	1.4971		1.3341	2.3697	2.1145	2.1153	1.0882	2.1532	2.1521
C3	2.4912	1.3341		3.4520	1.0856	1.0875	2.1070	3.2013	2.6288
F4	1.3955	2.3697	3.4520		4.3485	3.7620	2.7035	2.0064	2.0194
H5	3.4850	2.1145	1.0856	4.3485		1.8540	2.4540	4.1192	3.7126
H6	2.7392	2.1153	1.0875	3.7620	1.8540		3.0823	3.4866	2.4159
H7	2.2066	1.0882	2.1070	2.7035	2.4540	3.0823		2.5859	3.1028
H8	1.0951	2.1532	3.2013	2.0064	4.1192	3.4866	2.5859		1.7867
H9	1.0938	2.1521	2.6288	2.0194	3.7126	2.4159	3.1028	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.158	C1	C2	H7	116.297
C2	C1	F4	109.966	C2	C1	H8	111.385
C2	C1	H9	111.377	C2	C3	H5	121.481
C2	C3	H6	121.402	C3	C2	H7	120.537
F4	C1	H8	106.711	F4	C1	H9	107.817
H5	C3	H6	117.117

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

using model chemistry: CID/daug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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