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	no	CS cis	¹A^'
1	2	yes	C1 gauche	¹A

	hartrees
Energy at 0K	-216.635918
Energy at 298.15K
HF Energy	-215.946430
Nuclear repulsion energy	115.014691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3252	3130
2	A'	3160	3042
3	A'	3146	3028
4	A'	3033	2919
5	A'	1685	1622
6	A'	1480	1425
7	A'	1438	1384
8	A'	1397	1344
9	A'	1294	1245
10	A'	1112	1070
11	A'	989	952
12	A'	907	873
13	A'	592	569
14	A'	262	252
15	A"	3081	2966
16	A"	1244	1197
17	A"	1027	988
18	A"	982	945
19	A"	926	891
20	A"	544	523
21	A"	166	160

Atom	x (Å)	y (Å)	z (Å)
C1	-0.961	-0.198	0.000
C2	0.000	0.965	0.000
C3	1.348	0.844	0.000
F4	-0.272	-1.428	0.000
H5	1.989	1.732	0.000
H6	1.828	-0.140	0.000
H7	-0.475	1.957	0.000
H8	-1.605	-0.183	0.900
H9	-1.605	-0.183	-0.900

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5083	2.5329	1.4100	3.5252	2.7900	2.2084	1.1064	1.1064
C2	1.5083		1.3529	2.4082	2.1319	2.1360	1.1000	2.1686	2.1686
C3	2.5329	1.3529		2.7907	1.0954	1.0952	2.1355	3.2531	3.2531
F4	1.4100	2.4082	2.7907		3.8860	2.4643	3.3908	2.0335	2.0335
H5	3.5252	2.1319	1.0954	3.8860		1.8789	2.4746	4.1707	4.1707
H6	2.7900	2.1360	1.0952	2.4643	1.8789		3.1148	3.5495	3.5495
H7	2.2084	1.1000	2.1355	3.3908	2.4746	3.1148		2.5814	2.5814
H8	1.1064	2.1686	3.2531	2.0335	4.1707	3.5495	2.5814		1.7990
H9	1.1064	2.1686	3.2531	2.0335	4.1707	3.5495	2.5814	1.7990

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

using model chemistry: CCSD(T)/aug-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	124.480	C1	C2	H7	114.808
C2	C1	F4	111.177	C2	C1	H8	111.147
C2	C1	H9	111.147	C2	C3	H5	120.738
C2	C3	H6	121.143	C3	C2	H7	120.712
F4	C1	H8	107.204	F4	C1	H9	107.204
H5	C3	H6	118.119

	hartrees
Energy at 0K	-216.636017
Energy at 298.15K
HF Energy	-215.946340
Nuclear repulsion energy	112.760973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3235	3114
2	A	3170	3051
3	A	3133	3016
4	A	3105	2989
5	A	3045	2931
6	A	1679	1616
7	A	1487	1432
8	A	1447	1393
9	A	1358	1307
10	A	1295	1247
11	A	1237	1191
12	A	1172	1128
13	A	1016	978
14	A	985	948
15	A	966	929
16	A	931	896
17	A	915	881
18	A	641	617
19	A	421	406
20	A	323	311
21	A	97	93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	0.427	0.347
C2	0.650	-0.391	0.261
C3	1.813	0.102	-0.229
F4	-1.651	-0.220	-0.371
H5	2.725	-0.505	-0.254
H6	1.879	1.128	-0.612
H7	0.592	-1.422	0.634
H8	-0.966	0.525	1.390
H9	-0.476	1.429	-0.097

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5058	2.5129	1.4199	3.5162	2.7591	2.2251	1.1053	1.1046
C2	1.5058		1.3544	2.3925	2.1413	2.1399	1.0987	2.1739	2.1696
C3	2.5129	1.3544		3.4821	1.0959	1.0979	2.1349	3.2439	2.6490
F4	1.4199	2.3925	3.4821		4.3876	3.7867	2.7366	2.0304	2.0438
H5	3.5162	2.1413	1.0959	4.3876		1.8740	2.4864	4.1703	3.7432
H6	2.7591	2.1399	1.0979	3.7867	1.8740		3.1169	3.5306	2.4288
H7	2.2251	1.0987	2.1349	2.7366	2.4864	3.1169		2.6059	3.1315
H8	1.1053	2.1739	3.2439	2.0304	4.1703	3.5306	2.6059		1.8079
H9	1.1046	2.1696	2.6490	2.0438	3.7432	2.4288	3.1315	1.8079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.861	C1	C2	H7	116.501
C2	C1	F4	109.690	C2	C1	H8	111.808
C2	C1	H9	111.511	C2	C3	H5	121.473
C2	C3	H6	121.172	C3	C2	H7	120.631
F4	C1	H8	106.368	F4	C1	H9	107.455
H5	C3	H6	117.354

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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