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	¹A_g
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-749.562657
Energy at 298.15K
HF Energy	-748.013864
Nuclear repulsion energy	559.314275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1913	1802	0.00
2	A_g	1466	1382	0.00
3	A_g	1361	1283	0.00
4	A_g	1207	1137	0.00
5	A_g	719	678	0.00
6	A_g	586	552	0.00
7	A_g	378	356	0.00
8	A_g	353	333	0.00
9	A_g	221	208	0.00
10	A_u	542	511	5.32
11	A_u	338	318	6.47
12	A_u	108	102	0.21
13	A_u	37i	35i	0.17
14	B_g	565	533	0.00
15	B_g	456	430	0.00
16	B_g	179	169	0.00
17	B_u	1846	1740	290.39
18	B_u	1380	1300	432.71
19	B_u	1243	1171	279.12
20	B_u	971	915	263.60
21	B_u	620	584	8.53
22	B_u	493	465	6.41
23	B_u	291	274	7.37
24	B_u	136	128	0.88

Atom	x (Å)	y (Å)
C1	0.154	1.863
C2	0.464	0.564
C3	-0.464	-0.564
C4	-0.154	-1.863
F5	1.074	2.816
F6	-1.074	2.356
F7	1.776	0.237
F8	-1.776	-0.237
F9	1.074	-2.356
F10	-1.074	-2.816

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3353	2.5049	3.7390	1.3245	1.3231	2.2973	2.8521	4.3184	4.8374
C2	1.3353		1.4612	2.5049	2.3327	2.3612	1.3525	2.3791	2.9835	3.7137
C3	2.5049	1.4612		1.3353	3.7137	2.9835	2.3791	1.3525	2.3612	2.3327
C4	3.7390	2.5049	1.3353		4.8374	4.3184	2.8521	2.2973	1.3231	1.3245
F5	1.3245	2.3327	3.7137	4.8374		2.1966	2.6731	4.1763	5.1719	6.0274
F6	1.3231	2.3612	2.9835	4.3184	2.1966		3.5518	2.6861	5.1786	5.1719
F7	2.2973	1.3525	2.3791	2.8521	2.6731	3.5518		3.5838	2.6861	4.1763
F8	2.8521	2.3791	1.3525	2.2973	4.1763	2.6861	3.5838		3.5518	2.6731
F9	4.3184	2.9835	2.3612	1.3231	5.1719	5.1786	2.6861	3.5518		2.1966
F10	4.8374	3.7137	2.3327	1.3245	6.0274	5.1719	4.1763	2.6731	2.1966

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: CCD/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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	127.146	C1	C2	F7	117.452
C2	C1	F5	122.569	C2	C1	F6	125.302
C2	C3	C4	127.146	C2	C3	F8	115.402
C3	C2	F7	115.402	C3	C4	F9	125.302
C3	C4	F10	122.569	C4	C3	F8	117.452
F5	C1	F6	112.129	F9	C4	F10	112.129

	hartrees
Energy at 0K	-749.567062
Energy at 298.15K	-749.568176
HF Energy	-748.017165
Nuclear repulsion energy	562.687073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1907	1797	59.08
2	A	1441	1358	20.80
3	A	1377	1298	163.91
4	A	1167	1100	269.04
5	A	719	677	0.16
6	A	647	610	1.20
7	A	532	502	0.16
8	A	472	445	1.08
9	A	380	358	1.49
10	A	259	244	0.08
11	A	186	175	0.36
12	A	95	90	0.40
13	A	45	42	0.00
14	B	1876	1768	200.60
15	B	1377	1297	289.86
16	B	1233	1162	122.24
17	B	990	933	184.88
18	B	625	589	8.81
19	B	613	578	1.92
20	B	555	523	5.36
21	B	422	398	5.72
22	B	292	275	5.58
23	B	207	195	3.96
24	B	106	100	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	1.585	-0.363
C2	0.290	0.669	0.585
C3	-0.290	-0.669	0.585
C4	-0.100	-1.585	-0.363
F5	0.663	2.779	-0.366
F6	-0.663	1.388	-1.429
F7	1.070	0.986	1.647
F8	-1.070	-0.986	1.647
F9	0.663	-1.388	-1.429
F10	-0.663	-2.779	-0.366

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3319	2.4756	3.1761	1.3201	1.3253	2.3107	3.4666	3.2077	4.4299
C2	1.3319		1.4574	2.4756	2.3446	2.3408	1.3554	2.3903	2.9023	3.7010
C3	2.4756	1.4574		1.3319	3.7010	2.9023	2.3903	1.3554	2.3408	2.3446
C4	3.1761	2.4756	1.3319		4.4299	3.2077	3.4666	2.3107	1.3253	1.3201
F5	1.3201	2.3446	3.7010	4.4299		2.1958	2.7264	4.6076	4.2999	5.7136
F6	1.3253	2.3408	2.9023	3.2077	2.1958		3.5530	3.9066	3.0758	4.2999
F7	2.3107	1.3554	2.3903	3.4666	2.7264	3.5530		2.9094	3.9066	4.6076
F8	3.4666	2.3903	1.3554	2.3107	4.6076	3.9066	2.9094		3.5530	2.7264
F9	3.2077	2.9023	2.3408	1.3253	4.2999	3.0758	3.9066	3.5530		2.1958
F10	4.4299	3.7010	2.3446	1.3201	5.7136	4.2999	4.6076	2.7264	2.1958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.072	C1	C2	F7	118.598
C2	C1	F5	124.278	C2	C1	F6	123.506
C2	C3	C4	125.072	C2	C3	F8	116.328
C3	C2	F7	116.328	C3	C4	F9	123.506
C3	C4	F10	124.278	C4	C3	F8	118.598
F5	C1	F6	112.205	F9	C4	F10	112.205

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: CCD/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)