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	-307.986757
Energy at 298.15K	-307.991278
Nuclear repulsion energy	296.971349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3424	3368	76.81
2	A	3149	3097	4.27
3	A	3136	3085	20.49
4	A	3117	3065	0.29
5	A	2159	2123	1.82
6	A	1615	1588	2.03
7	A	1491	1467	13.39
8	A	1207	1187	1.44
9	A	1176	1156	0.03
10	A	1032	1015	3.06
11	A	988	971	0.13
12	A	760	747	2.49
13	A	459	451	0.34
14	A	926	911	0.00
15	A	823	809	0.00
16	A	396	390	0.00
17	A	955	939	0.09
18	A	890	875	3.46
19	A	746	733	42.88
20	A	681	670	21.71
21	A	551	542	1.18
22	A	487	479	48.75
23	A	359	353	0.24
24	A	139	137	0.88
25	A	3145	3093	21.36
26	A	3126	3074	6.67
27	A	1585	1558	1.04
28	A	1445	1421	4.21
29	A	1356	1333	0.05
30	A	1301	1279	0.05
31	A	1161	1141	0.00
32	A	1081	1064	4.19
33	A	616	606	0.04
34	A	575	566	44.54
35	A	505	496	0.48
36	A	150	147	0.50

Atom	y (Å)	z (Å)
C1	0.000	0.598
C2	0.000	2.027
C3	1.220	-0.120
C4	-1.220	-0.120
C5	1.214	-1.518
C6	-1.214	-1.518
C7	0.000	-2.222
C8	0.000	3.249
H9	0.000	4.323
H10	2.163	0.433
H11	-2.163	0.433
H12	2.164	-2.063
H13	-2.164	-2.063
H14	0.000	-3.317

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4287	1.4152	1.4152	2.4400	2.4400	2.8200	2.6508	3.7248	2.1696	2.1696	3.4299	3.4299	3.9148
C2	1.4287		2.4688	2.4688	3.7473	3.7473	4.2487	1.2221	2.2961	2.6868	2.6868	4.6270	4.6270	5.3435
C3	1.4152	2.4688		2.4393	1.3987	2.8071	2.4304	3.5826	4.6070	1.0938	3.4279	2.1606	3.9020	3.4218
C4	1.4152	2.4688	2.4393		2.8071	1.3987	2.4304	3.5826	4.6070	3.4279	1.0938	3.9020	2.1606	3.4218
C5	2.4400	3.7473	1.3987	2.8071		2.4284	1.4033	4.9194	5.9661	2.1703	3.9009	1.0948	3.4218	2.1699
C6	2.4400	3.7473	2.8071	1.3987	2.4284		1.4033	4.9194	5.9661	3.9009	2.1703	3.4218	1.0948	2.1699
C7	2.8200	4.2487	2.4304	2.4304	1.4033	1.4033		5.4708	6.5448	3.4250	3.4250	2.1698	2.1698	1.0948
C8	2.6508	1.2221	3.5826	3.5826	4.9194	4.9194	5.4708		1.0740	3.5506	3.5506	5.7358	5.7358	6.5656
H9	3.7248	2.2961	4.6070	4.6070	5.9661	5.9661	6.5448	1.0740		4.4506	4.4506	6.7426	6.7426	7.6396
H10	2.1696	2.6868	1.0938	3.4279	2.1703	3.9009	3.4250	3.5506	4.4506		4.3267	2.4965	4.9958	4.3294
H11	2.1696	2.6868	3.4279	1.0938	3.9009	2.1703	3.4250	3.5506	4.4506	4.3267		4.9958	2.4965	4.3294
H12	3.4299	4.6270	2.1606	3.9020	1.0948	3.4218	2.1698	5.7358	6.7426	2.4965	4.9958		4.3279	2.5008
H13	3.4299	4.6270	3.9020	2.1606	3.4218	1.0948	2.1698	5.7358	6.7426	4.9958	2.4965	4.3279		2.5008
H14	3.9148	5.3435	3.4218	3.4218	2.1699	2.1699	1.0948	6.5656	7.6396	4.3294	4.3294	2.5008	2.5008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.254
C1	C3	H10	119.148	C1	C4	C6	120.254
C1	C4	H11	119.148	C2	C1	C3	120.477
C2	C1	C4	120.477	C2	C8	H9	180.000
C3	C1	C4	119.046	C3	C5	C7	120.312
C3	C5	H12	119.614	C4	C6	C7	120.312
C4	C6	H13	119.614	C5	C3	H10	120.598
C5	C7	C6	119.822	C5	C7	H14	120.089
C6	C4	H11	120.598	C6	C7	H14	120.089
C7	C5	H12	120.074	C7	C6	H13	120.074

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: PBEPBEultrafine/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

Number	Element	Mulliken
1	C	-0.011
2	C	0.356
3	C	-0.136
4	C	-0.136
5	C	-0.145
6	C	-0.145
7	C	-0.129
8	C	-0.587
9	H	0.201
10	H	0.151
11	H	0.151
12	H	0.144
13	H	0.144
14	H	0.142

<r²>	267.081
(<r²>)^1/2	16.343

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)