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

	hartrees
Energy at 0K	-308.059085
Energy at 298.15K
HF Energy	-307.710537
Nuclear repulsion energy	298.474306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3515	3335	73.56
2	A₁	3242	3076	7.14
3	A₁	3231	3065	17.92
4	A₁	3212	3048	0.41
5	A₁	2197	2085	0.24
6	A₁	1670	1584	2.27
7	A₁	1549	1469	16.33
8	A₁	1238	1175	1.59
9	A₁	1221	1159	0.02
10	A₁	1063	1008	2.86
11	A₁	1023	971	0.10
12	A₁	781	741	2.66
13	A₁	473	449	0.26
14	A₂	951	902	0.00
15	A₂	854	810	0.00
16	A₂	410	388	0.00
17	B₁	965	915	0.00
18	B₁	913	866	2.69
19	B₁	757	718	68.07
20	B₁	677	643	4.39
21	B₁	568	539	8.20
22	B₁	501	475	39.17
23	B₁	365	346	0.08
24	B₁	144	137	0.91
25	B₂	3238	3072	23.16
26	B₂	3221	3056	4.56
27	B₂	1640	1556	1.33
28	B₂	1498	1422	5.23
29	B₂	1382	1311	0.28
30	B₂	1350	1280	0.00
31	B₂	1206	1144	0.00
32	B₂	1117	1060	3.42
33	B₂	639	606	0.03
34	B₂	612	581	44.71
35	B₂	525	498	0.15
36	B₂	158	149	0.60

Atom	y (Å)	z (Å)
C1	0.000	0.592
C2	0.000	2.025
C3	1.212	-0.120
C4	-1.212	-0.120
C5	1.208	-1.514
C6	-1.208	-1.514
C7	0.000	-2.213
C8	0.000	3.240
H9	0.000	4.304
H10	2.148	0.427
H11	-2.148	0.427
H12	2.149	-2.055
H13	-2.149	-2.055
H14	0.000	-3.299

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4326	1.4058	1.4058	2.4276	2.4276	2.8054	2.6477	3.7124	2.1544	2.1544	3.4091	3.4091	3.8905
C2	1.4326		2.4635	2.4635	3.7389	3.7389	4.2380	1.2151	2.2798	2.6771	2.6771	4.6107	4.6107	5.3231
C3	1.4058	2.4635		2.4244	1.3936	2.7928	2.4190	3.5718	4.5875	1.0839	3.4044	2.1495	3.8779	3.4017
C4	1.4058	2.4635	2.4244		2.7928	1.3936	2.4190	3.5718	4.5875	3.4044	1.0839	3.8779	2.1495	3.4017
C5	2.4276	3.7389	1.3936	2.7928		2.4162	1.3961	4.9045	5.9422	2.1562	3.8768	1.0851	3.4000	2.1552
C6	2.4276	3.7389	2.7928	1.3936	2.4162		1.3961	4.9045	5.9422	3.8768	2.1562	3.4000	1.0851	2.1552
C7	2.8054	4.2380	2.4190	2.4190	1.3961	1.3961		5.4531	6.5178	3.4037	3.4037	2.1544	2.1544	1.0851
C8	2.6477	1.2151	3.5718	3.5718	4.9045	4.9045	5.4531		1.0647	3.5392	3.5392	5.7139	5.7139	6.5382
H9	3.7124	2.2798	4.5875	4.5875	5.9422	5.9422	6.5178	1.0647		4.4328	4.4328	6.7124	6.7124	7.6029
H10	2.1544	2.6771	1.0839	3.4044	2.1562	3.8768	3.4037	3.5392	4.4328		4.2961	2.4817	4.9618	4.3003
H11	2.1544	2.6771	3.4044	1.0839	3.8768	2.1562	3.4037	3.5392	4.4328	4.2961		4.9618	2.4817	4.3003
H12	3.4091	4.6107	2.1495	3.8779	1.0851	3.4000	2.1544	5.7139	6.7124	2.4817	4.9618		4.2972	2.4826
H13	3.4091	4.6107	3.8779	2.1495	3.4000	1.0851	2.1544	5.7139	6.7124	4.9618	2.4817	4.2972		2.4826
H14	3.8905	5.3231	3.4017	3.4017	2.1552	2.1552	1.0851	6.5382	7.6029	4.3003	4.3003	2.4826	2.4826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.261
C1	C3	H10	119.267	C1	C4	C6	120.261
C1	C4	H11	119.267	C2	C1	C3	120.430
C2	C1	C4	120.430	C2	C8	H9	180.000
C3	C1	C4	119.141	C3	C5	C7	120.247
C3	C5	H12	119.747	C4	C6	C7	120.247
C4	C6	H13	119.747	C5	C3	H10	120.471
C5	C7	C6	119.843	C5	C7	H14	120.079
C6	C4	H11	120.471	C6	C7	H14	120.079
C7	C5	H12	120.006	C7	C6	H13	120.006

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

	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

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)