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	-278.060135
Energy at 298.15K
HF Energy	-277.847239
Nuclear repulsion energy	125.363344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3081	2953	0.00	229.76	0.08	0.15
2	A_g	1511	1448	0.00	19.20	0.73	0.85
3	A_g	1458	1398	0.00	3.49	0.40	0.57
4	A_g	1106	1060	0.00	8.93	0.52	0.69
5	A_g	1077	1033	0.00	7.40	0.51	0.67
6	A_g	460	441	0.00	3.01	0.51	0.68
7	A_u	3156	3025	64.81	0.00	0.00	0.00
8	A_u	1228	1177	3.78	0.00	0.00	0.00
9	A_u	822	788	0.03	0.00	0.00	0.00
10	A_u	123	118	12.50	0.00	0.00	0.00
11	B_g	3130	3000	0.00	140.51	0.75	0.86
12	B_g	1299	1245	0.00	13.71	0.75	0.86
13	B_g	1178	1129	0.00	5.26	0.75	0.86
14	B_u	3084	2956	63.74	0.00	0.00	0.00
15	B_u	1520	1457	1.40	0.00	0.00	0.00
16	B_u	1357	1301	16.32	0.00	0.00	0.00
17	B_u	1090	1044	194.03	0.00	0.00	0.00
18	B_u	273	262	18.16	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.628	0.000
C2	-0.424	-0.628	0.000
F3	-0.424	1.728	0.000
F4	0.424	-1.728	0.000
H5	1.062	0.665	0.897
H6	1.062	0.665	-0.897
H7	-1.062	-0.665	0.897
H8	-1.062	-0.665	-0.897

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5164	1.3891	2.3560	1.1008	1.1008	2.1645	2.1645
C2	1.5164		2.3560	1.3891	2.1645	2.1645	1.1008	1.1008
F3	1.3891	2.3560		3.5583	2.0353	2.0353	2.6334	2.6334
F4	2.3560	1.3891	3.5583		2.6334	2.6334	2.0353	2.0353
H5	1.1008	2.1645	2.0353	2.6334		1.7938	2.5052	3.0812
H6	1.1008	2.1645	2.0353	2.6334	1.7938		3.0812	2.5052
H7	2.1645	1.1008	2.6334	2.0353	2.5052	3.0812		1.7938
H8	2.1645	1.1008	2.6334	2.0353	3.0812	2.5052	1.7938

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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	108.280	C1	C2	H7	110.587
C1	C2	H8	110.587	C2	C1	F3	108.280
C2	C1	H5	110.587	C2	C1	H6	110.587
F3	C1	H5	109.109	F3	C1	H6	109.109
F4	C2	H7	109.109	F4	C2	H8	109.109
H5	C1	H6	109.136	H7	C2	H8	109.136

	hartrees
Energy at 0K	-278.060704
Energy at 298.15K
HF Energy	-277.847524
Nuclear repulsion energy	127.428674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3124	2994	21.58	109.98	0.74	0.85
2	A	3073	2946	38.71	197.36	0.02	0.05
3	A	1486	1424	0.34	1.89	0.69	0.81
4	A	1451	1391	18.96	3.59	0.39	0.56
5	A	1306	1251	1.66	17.82	0.71	0.83
6	A	1136	1089	35.14	3.41	0.63	0.77
7	A	1132	1085	45.49	2.24	0.50	0.67
8	A	883	847	28.46	5.31	0.26	0.41
9	A	322	309	0.27	0.34	0.43	0.60
10	A	148	142	3.46	0.06	0.75	0.86
11	B	3137	3006	48.32	15.26	0.75	0.86
12	B	3060	2933	15.37	41.12	0.75	0.86
13	B	1482	1420	6.49	14.74	0.75	0.86
14	B	1407	1349	13.13	0.81	0.75	0.86
15	B	1261	1209	6.12	5.10	0.75	0.86
16	B	1097	1052	45.43	3.59	0.75	0.86
17	B	911	874	39.96	3.42	0.75	0.86
18	B	493	472	15.55	0.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.704	0.510
C2	-0.267	-0.704	0.510
F3	-0.267	1.427	-0.547
F4	0.267	-1.427	-0.547
H5	-0.010	1.203	1.454
H6	1.363	0.694	0.410
H7	0.010	-1.203	1.454
H8	-1.363	-0.694	0.410

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5054	1.3875	2.3790	1.1029	1.1014	2.1433	2.1498
C2	1.5054		2.3790	1.3875	2.1433	2.1498	1.1029	1.1014
F3	1.3875	2.3790		2.9040	2.0296	2.0275	3.3165	2.5729
F4	2.3790	1.3875	2.9040		3.3165	2.5729	2.0296	2.0275
H5	1.1029	2.1433	2.0296	3.3165		1.7985	2.4065	2.5537
H6	1.1014	2.1498	2.0275	2.5729	1.7985		2.5537	3.0600
H7	2.1433	1.1029	3.3165	2.0296	2.4065	2.5537		1.7985
H8	2.1498	1.1014	2.5729	2.0275	2.5537	3.0600	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.577	C1	C2	H7	109.547
C1	C2	H8	110.148	C2	C1	F3	110.577
C2	C1	H5	109.547	C2	C1	H6	110.148
F3	C1	H5	108.634	F3	C1	H6	108.552
F4	C2	H7	108.634	F4	C2	H8	108.552
H5	C1	H6	109.352	H7	C2	H8	109.352

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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