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	C2H anti	¹A_g
1	2	yes	C2 gauche	¹A

	hartrees
Energy at 0K	-277.639974
Energy at 298.15K
HF Energy	-276.943163
Nuclear repulsion energy	124.878811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3131	3131
2	A_g	1559	1559
3	A_g	1473	1473
4	A_g	1115	1115
5	A_g	1053	1053
6	A_g	456	456
7	A_u	3213	3213
8	A_u	1240	1240
9	A_u	822	822
10	A_u	120	120
11	B_g	3191	3191
12	B_g	1313	1313
13	B_g	1188	1188
14	B_u	3135	3135
15	B_u	1564	1564
16	B_u	1370	1370
17	B_u	1060	1060
18	B_u	280	280

Atom	x (Å)	y (Å)	z (Å)
C1	0.432	0.623	0.000
C2	-0.432	-0.623	0.000
F3	-0.432	1.734	0.000
F4	0.432	-1.734	0.000
H5	1.053	0.676	0.894
H6	1.053	0.676	-0.894
H7	-1.053	-0.676	0.894
H8	-1.053	-0.676	-0.894

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5163	1.4076	2.3568	1.0894	1.0894	2.1656	2.1656
C2	1.5163		2.3568	1.4076	2.1656	2.1656	1.0894	1.0894
F3	1.4076	2.3568		3.5738	2.0305	2.0305	2.6439	2.6439
F4	2.3568	1.4076	3.5738		2.6439	2.6439	2.0305	2.0305
H5	1.0894	2.1656	2.0305	2.6439		1.7879	2.5015	3.0748
H6	1.0894	2.1656	2.0305	2.6439	1.7879		3.0748	2.5015
H7	2.1656	1.0894	2.6439	2.0305	2.5015	3.0748		1.7879
H8	2.1656	1.0894	2.6439	2.0305	3.0748	2.5015	1.7879

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

using model chemistry: QCISD(T)=FULL/6-31+G**

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	107.364	C1	C2	H7	111.373
C1	C2	H8	111.373	C2	C1	F3	107.364
C2	C1	H5	111.373	C2	C1	H6	111.373
F3	C1	H5	108.143	F3	C1	H6	108.143
F4	C2	H7	108.143	F4	C2	H8	108.143
H5	C1	H6	110.291	H7	C2	H8	110.291

	hartrees
Energy at 0K	-277.640516
Energy at 298.15K
HF Energy	-276.943013
Nuclear repulsion energy	127.118200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3179	3179
2	A	3117	3117
3	A	1535	1535
4	A	1465	1465
5	A	1309	1309
6	A	1150	1150
7	A	1122	1122
8	A	884	884
9	A	325	325
10	A	150	150
11	B	3190	3190
12	B	3107	3107
13	B	1532	1532
14	B	1423	1423
15	B	1266	1266
16	B	1088	1088
17	B	910	910
18	B	499	499

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.702	0.522
C2	-0.271	-0.702	0.522
F3	-0.271	1.422	-0.554
F4	0.271	-1.422	-0.554
H5	-0.016	1.216	1.443
H6	1.355	0.703	0.410
H7	0.016	-1.216	1.443
H8	-1.355	-0.703	0.410

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5051	1.4035	2.3813	1.0923	1.0901	2.1429	2.1518
C2	1.5051		2.3813	1.4035	2.1429	2.1518	1.0923	1.0901
F3	1.4035	2.3813		2.8952	2.0232	2.0222	3.3209	2.5730
F4	2.3813	1.4035	2.8952		3.3209	2.5730	2.0232	2.0222
H5	1.0923	2.1429	2.0232	3.3209		1.7914	2.4327	2.5581
H6	1.0901	2.1518	2.0222	2.5730	1.7914		2.5581	3.0531
H7	2.1429	1.0923	3.3209	2.0232	2.4327	2.5581		1.7914
H8	2.1518	1.0901	2.5730	2.0222	2.5581	3.0531	1.7914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.862	C1	C2	H7	110.167
C1	C2	H8	111.013	C2	C1	F3	109.862
C2	C1	H5	110.167	C2	C1	H6	111.013
F3	C1	H5	107.664	F3	C1	H6	107.713
F4	C2	H7	107.664	F4	C2	H8	107.713
H5	C1	H6	110.330	H7	C2	H8	110.330

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

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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