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	C2H anti	¹A_g
1	2	no	C2 gauche	¹A

	hartrees
Energy at 0K	-277.282822
Energy at 298.15K
HF Energy	-276.837935
Nuclear repulsion energy	122.533186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3082	2957	0.00
2	A_g	1575	1511	0.00
3	A_g	1474	1414	0.00
4	A_g	1106	1061	0.00
5	A_g	1027	985	0.00
6	A_g	442	425	0.00
7	A_u	3157	3029	50.60
8	A_u	1215	1166	3.56
9	A_u	842	808	0.02
10	A_u	129	124	20.72
11	B_g	3133	3006	0.00
12	B_g	1325	1271	0.00
13	B_g	1170	1123	0.00
14	B_u	3087	2962	37.57
15	B_u	1584	1520	1.87
16	B_u	1377	1321	10.74
17	B_u	1037	995	110.74
18	B_u	268	257	29.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.443	0.622	0.000
C2	-0.443	-0.622	0.000
F3	-0.443	1.770	0.000
F4	0.443	-1.770	0.000
H5	1.069	0.672	0.900
H6	1.069	0.672	-0.900
H7	-1.069	-0.672	0.900
H8	-1.069	-0.672	-0.900

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5277	1.4507	2.3922	1.0973	1.0973	2.1847	2.1847
C2	1.5277		2.3922	1.4507	2.1847	2.1847	1.0973	1.0973
F3	1.4507	2.3922		3.6497	2.0746	2.0746	2.6770	2.6770
F4	2.3922	1.4507	3.6497		2.6770	2.6770	2.0746	2.0746
H5	1.0973	2.1847	2.0746	2.6770		1.7997	2.5261	3.1017
H6	1.0973	2.1847	2.0746	2.6770	1.7997		3.1017	2.5261
H7	2.1847	1.0973	2.6770	2.0746	2.5261	3.1017		1.7997
H8	2.1847	1.0973	2.6770	2.0746	3.1017	2.5261	1.7997

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 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	F4	106.836	C1	C2	H7	111.611
C1	C2	H8	111.611	C2	C1	F3	106.836
C2	C1	H5	111.611	C2	C1	H6	111.611
F3	C1	H5	108.216	F3	C1	H6	108.216
F4	C2	H7	108.216	F4	C2	H8	108.216
H5	C1	H6	110.178	H7	C2	H8	110.178

	hartrees
Energy at 0K	-277.281870
Energy at 298.15K
HF Energy	-276.836314
Nuclear repulsion energy	124.592651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	2997	13.40
2	A	3070	2946	25.25
3	A	1555	1492	0.35
4	A	1453	1394	10.06
5	A	1293	1240	0.53
6	A	1149	1102	1.54
7	A	1103	1058	32.96
8	A	876	841	27.15
9	A	321	308	0.73
10	A	140	135	6.18
11	B	3135	3008	32.36
12	B	3059	2935	11.84
13	B	1558	1495	4.13
14	B	1448	1390	9.19
15	B	1239	1189	2.88
16	B	1072	1029	14.28
17	B	911	874	34.94
18	B	481	462	22.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	0.702	0.533
C2	-0.288	-0.702	0.533
F3	-0.288	1.456	-0.561
F4	0.288	-1.456	-0.561
H5	0.034	1.230	1.464
H6	1.376	0.683	0.391
H7	-0.034	-1.230	1.464
H8	-1.376	-0.683	0.391

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5175	1.4485	2.4198	1.1001	1.0980	2.1683	2.1701
C2	1.5175		2.4198	1.4485	2.1683	2.1701	1.1001	1.0980
F3	1.4485	2.4198		2.9686	2.0636	2.0673	3.3736	2.5824
F4	2.4198	1.4485	2.9686		3.3736	2.5824	2.0636	2.0673
H5	1.1001	2.1683	2.0636	3.3736		1.8040	2.4600	2.6076
H6	1.0980	2.1701	2.0673	2.5824	1.8040		2.6076	3.0734
H7	2.1683	1.1001	3.3736	2.0636	2.4600	2.6076		1.8040
H8	2.1701	1.0980	2.5824	2.0673	2.6076	3.0734	1.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.324	C1	C2	H7	110.852
C1	C2	H8	111.123	C2	C1	F3	109.324
C2	C1	H5	110.852	C2	C1	H6	111.123
F3	C1	H5	107.346	F3	C1	H6	107.758
F4	C2	H7	107.346	F4	C2	H8	107.758
H5	C1	H6	110.308	H7	C2	H8	110.308

All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)