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	-232.228464
Energy at 298.15K	-232.232374
HF Energy	-232.228464
Nuclear repulsion energy	175.495242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3123	0.00
2	A_g	3152	3037	0.00
3	A_g	3135	3020	0.00
4	A_g	2299	2215	0.00
5	A_g	1647	1587	0.00
6	A_g	1444	1391	0.00
7	A_g	1328	1279	0.00
8	A_g	1093	1053	0.00
9	A_g	725	698	0.00
10	A_g	544	524	0.00
11	A_g	231	223	0.00
12	A_u	1011	974	33.63
13	A_u	949	915	95.55
14	A_u	684	659	12.12
15	A_u	179	172	7.56
16	A_u	52	50	0.14
17	B_g	1006	969	0.00
18	B_g	950	915	0.00
19	B_g	711	685	0.00
20	B_g	380	366	0.00
21	B_u	3241	3123	13.75
22	B_u	3152	3037	6.21
23	B_u	3135	3021	18.97
24	B_u	1676	1614	38.22
25	B_u	1464	1410	5.27
26	B_u	1326	1277	2.09
27	B_u	1217	1173	19.09
28	B_u	1022	984	1.01
29	B_u	535	515	11.28
30	B_u	110	106	2.80

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	0.000	-0.605
C3	0.000	2.021
C4	0.000	-2.021
C5	1.100	2.783
C6	-1.100	-2.783
H7	-0.977	2.498
H8	0.977	-2.498
H9	2.092	2.350
H10	1.026	3.863
H11	-2.092	-2.350
H12	-1.026	-3.863

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2107	1.4156	2.6263	2.4398	3.5625	2.1299	3.2535	2.7238	3.4152	3.6206	4.5844
C2	1.2107		2.6263	1.4156	3.5625	2.4398	3.2535	2.1299	3.6206	4.5844	2.7238	3.4152
C3	1.4156	2.6263		4.0419	1.3380	4.9284	1.0869	4.6234	2.1175	2.1082	4.8456	5.9725
C4	2.6263	1.4156	4.0419		4.9284	1.3380	4.6234	1.0869	4.8456	5.9725	2.1175	2.1082
C5	2.4398	3.5625	1.3380	4.9284		5.9852	2.0957	5.2828	1.0825	1.0821	6.0444	6.9776
C6	3.5625	2.4398	4.9284	1.3380	5.9852		5.2828	2.0957	6.0444	6.9776	1.0825	1.0821
H7	2.1299	3.2535	1.0869	4.6234	2.0957	5.2828		5.3644	3.0718	2.4231	4.9747	6.3611
H8	3.2535	2.1299	4.6234	1.0869	5.2828	2.0957	5.3644		4.9747	6.3611	3.0718	2.4231
H9	2.7238	3.6206	2.1175	4.8456	1.0825	6.0444	3.0718	4.9747		1.8507	6.2921	6.9510
H10	3.4152	4.5844	2.1082	5.9725	1.0821	6.9776	2.4231	6.3611	1.8507		6.9510	7.9934
H11	3.6206	2.7238	4.8456	2.1175	6.0444	1.0825	4.9747	3.0718	6.2921	6.9510		1.8507
H12	4.5844	3.4152	5.9725	2.1082	6.9776	1.0821	6.3611	2.4231	6.9510	7.9934	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.728
C1	C3	H7	116.042	C2	C1	C3	180.000
C2	C4	C6	124.728	C2	C4	H8	116.042
C3	C5	H9	121.680	C3	C5	H10	120.810
C4	C6	H11	121.680	C4	C6	H12	120.810
C5	C3	H7	119.231	C6	C4	H8	119.231
H9	C5	H10	117.510	H11	C6	H12	117.510

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)

using model chemistry: B3LYPultrafine/TZVP

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	0.042
2	C	0.042
3	C	-0.197
4	C	-0.197
5	C	-0.247
6	C	-0.247
7	H	0.145
8	H	0.145
9	H	0.135
10	H	0.122
11	H	0.135
12	H	0.122

	x	y	z
x	10.140	4.712	0.000
y	4.712	21.021	0.000
z	0.000	0.000	5.590

<r²>	248.158
(<r²>)^1/2	15.753

All results from a given calculation for C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)