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	-277.898109
Energy at 298.15K
HF Energy	-277.030029
Nuclear repulsion energy	126.013947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3086	2943	0.00
2	A_g	1545	1474	0.00
3	A_g	1476	1407	0.00
4	A_g	1117	1065	0.00
5	A_g	1094	1043	0.00
6	A_g	467	445	0.00
7	A_u	3159	3013	39.43
8	A_u	1260	1202	4.95
9	A_u	824	786	0.00
10	A_u	126	120	13.86
11	B_g	3134	2989	0.00
12	B_g	1317	1256	0.00
13	B_g	1202	1146	0.00
14	B_u	3090	2947	51.17
15	B_u	1552	1480	4.08
16	B_u	1381	1317	8.77
17	B_u	1103	1052	212.75
18	B_u	285	272	20.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.627	0.000
C2	-0.425	-0.627	0.000
F3	-0.425	1.718	0.000
F4	0.425	-1.718	0.000
H5	1.051	0.674	0.891
H6	1.051	0.674	-0.891
H7	-1.051	-0.674	0.891
H8	-1.051	-0.674	-0.891

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5151	1.3819	2.3450	1.0901	1.0901	2.1597	2.1597
C2	1.5151		2.3450	1.3819	2.1597	2.1597	1.0901	1.0901
F3	1.3819	2.3450		3.5386	2.0147	2.0147	2.6280	2.6280
F4	2.3450	1.3819	3.5386		2.6280	2.6280	2.0147	2.0147
H5	1.0901	2.1597	2.0147	2.6280		1.7826	2.4964	3.0675
H6	1.0901	2.1597	2.0147	2.6280	1.7826		3.0675	2.4964
H7	2.1597	1.0901	2.6280	2.0147	2.4964	3.0675		1.7826
H8	2.1597	1.0901	2.6280	2.0147	3.0675	2.4964	1.7826

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

using model chemistry: QCISD/6-311+G(3df,2p)

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	107.995	C1	C2	H7	110.935
C1	C2	H8	110.935	C2	C1	F3	107.995
C2	C1	H5	110.935	C2	C1	H6	110.935
F3	C1	H5	108.604	F3	C1	H6	108.604
F4	C2	H7	108.604	F4	C2	H8	108.604
H5	C1	H6	109.691	H7	C2	H8	109.691

	hartrees
Energy at 0K	-277.899217
Energy at 298.15K
HF Energy	-277.030621
Nuclear repulsion energy	128.196837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	2984	12.08
2	A	3079	2937	36.59
3	A	1519	1448	0.64
4	A	1469	1401	12.16
5	A	1326	1264	3.15
6	A	1154	1101	14.93
7	A	1150	1097	75.73
8	A	893	851	23.27
9	A	327	312	0.39
10	A	153	146	3.79
11	B	3141	2996	30.88
12	B	3069	2927	8.66
13	B	1518	1447	7.82
14	B	1426	1360	7.79
15	B	1288	1228	6.83
16	B	1119	1067	52.58
17	B	924	881	41.14
18	B	507	484	17.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.704	0.512
C2	-0.265	-0.704	0.512
F3	-0.265	1.413	-0.547
F4	0.265	-1.413	-0.547
H5	-0.024	1.206	1.438
H6	1.351	0.706	0.412
H7	0.024	-1.206	1.438
H8	-1.351	-0.706	0.412

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5039	1.3796	2.3669	1.0925	1.0907	2.1361	2.1466
C2	1.5039		2.3669	1.3796	2.1361	2.1466	1.0925	1.0907
F3	1.3796	2.3669		2.8756	2.0099	2.0068	3.2988	2.5674
F4	2.3669	1.3796	2.8756		3.2988	2.5674	2.0099	2.0068
H5	1.0925	2.1361	2.0099	3.2988		1.7867	2.4122	2.5436
H6	1.0907	2.1466	2.0068	2.5674	1.7867		2.5436	3.0486
H7	2.1361	1.0925	3.2988	2.0099	2.4122	2.5436		1.7867
H8	2.1466	1.0907	2.5674	2.0068	2.5436	3.0486	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.268	C1	C2	H7	109.707
C1	C2	H8	110.642	C2	C1	F3	110.268
C2	C1	H5	109.707	C2	C1	H6	110.642
F3	C1	H5	108.235	F3	C1	H6	108.090
F4	C2	H7	108.235	F4	C2	H8	108.090
H5	C1	H6	109.850	H7	C2	H8	109.850

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

using model chemistry: QCISD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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