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	-307.471911
Energy at 298.15K	-307.476672
HF Energy	-306.397590
Nuclear repulsion energy	296.022092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3474	3333	73.64
2	A	3236	3104	7.18
3	A	3222	3091	13.43
4	A	3202	3072	0.40
5	A	2193	2104	0.29
6	A	1679	1611	2.29
7	A	1535	1473	15.44
8	A	1226	1176	1.67
9	A	1196	1148	0.01
10	A	1053	1010	2.91
11	A	1014	972	0.30
12	A	771	740	2.57
13	A	467	448	0.19
14	A	974	934	0.00
15	A	862	827	0.00
16	A	403	386	0.00
17	A	976	936	0.02
18	A	923	886	2.09
19	A	755	725	66.65
20	A	659	632	1.97
21	A	605	581	28.63
22	A	514	493	10.89
23	A	355	340	1.36
24	A	141	135	1.48
25	A	3230	3099	19.57
26	A	3212	3082	2.56
27	A	1650	1583	1.15
28	A	1483	1423	4.85
29	A	1342	1288	0.28
30	A	1295	1243	0.67
31	A	1169	1122	0.13
32	A	1102	1057	3.73
33	A	645	619	35.00
34	A	629	603	0.40
35	A	510	489	1.63
36	A	152	145	0.95

Atom	y (Å)	z (Å)
C1	0.000	0.590
C2	0.000	2.042
C3	1.220	-0.122
C4	-1.220	-0.122
C5	1.217	-1.525
C6	-1.217	-1.525
C7	0.000	-2.230
C8	0.000	3.268
H9	0.000	4.346
H10	2.165	0.432
H11	-2.165	0.432
H12	2.167	-2.070
H13	-2.167	-2.070
H14	0.000	-3.326

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4520	1.4126	1.4126	2.4404	2.4404	2.8202	2.6779	3.7556	2.1708	2.1708	3.4313	3.4313	3.9159
C2	1.4520		2.4841	2.4841	3.7692	3.7692	4.2722	1.2260	2.3036	2.6982	2.6982	4.6483	4.6483	5.3679
C3	1.4126	2.4841		2.4403	1.4035	2.8123	2.4360	3.6027	4.6311	1.0951	3.4301	2.1663	3.9079	3.4285
C4	1.4126	2.4841	2.4403		2.8123	1.4035	2.4360	3.6027	4.6311	3.4301	1.0951	3.9079	2.1663	3.4285
C5	2.4404	3.7692	1.4035	2.8123		2.4338	1.4063	4.9453	5.9957	2.1746	3.9073	1.0956	3.4279	2.1732
C6	2.4404	3.7692	2.8123	1.4035	2.4338		1.4063	4.9453	5.9957	3.9073	2.1746	3.4279	1.0956	2.1732
C7	2.8202	4.2722	2.4360	2.4360	1.4063	1.4063		5.4982	6.5758	3.4312	3.4312	2.1734	2.1734	1.0957
C8	2.6779	1.2260	3.6027	3.6027	4.9453	4.9453	5.4982		1.0776	3.5681	3.5681	5.7613	5.7613	6.5939
H9	3.7556	2.3036	4.6311	4.6311	5.9957	5.9957	6.5758	1.0776		4.4727	4.4727	6.7719	6.7719	7.6715
H10	2.1708	2.6982	1.0951	3.4301	2.1746	3.9073	3.4312	3.5681	4.4727		4.3300	2.5018	5.0029	4.3367
H11	2.1708	2.6982	3.4301	1.0951	3.9073	2.1746	3.4312	3.5681	4.4727	4.3300		5.0029	2.5018	4.3367
H12	3.4313	4.6483	2.1663	3.9079	1.0956	3.4279	2.1734	5.7613	6.7719	2.5018	5.0029		4.3349	2.5050
H13	3.4313	4.6483	3.9079	2.1663	3.4279	1.0956	2.1734	5.7613	6.7719	5.0029	2.5018	4.3349		2.5050
H14	3.9159	5.3679	3.4285	3.4285	2.1732	2.1732	1.0957	6.5939	7.6715	4.3367	4.3367	2.5050	2.5050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.128
C1	C3	H10	119.374	C1	C4	C6	120.128
C1	C4	H11	119.374	C2	C1	C3	120.261
C2	C1	C4	120.261	C2	C8	H9	180.000
C3	C1	C4	119.478	C3	C5	C7	120.215
C3	C5	H12	119.681	C4	C6	C7	120.215
C4	C6	H13	119.681	C5	C3	H10	120.498
C5	C7	C6	119.836	C5	C7	H14	120.082
C6	C4	H11	120.498	C6	C7	H14	120.082
C7	C5	H12	120.104	C7	C6	H13	120.104

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)