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	-306.591726
Energy at 298.15K	-306.597502
HF Energy	-306.591726
Nuclear repulsion energy	313.628407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3301	3152	0.00
2	A_g	3278	3130	0.00
3	A_g	3268	3120	0.00
4	A_g	1666	1590	0.00
5	A_g	1568	1497	0.00
6	A_g	1382	1320	0.00
7	A_g	1327	1267	0.00
8	A_g	1201	1146	0.00
9	A_g	1146	1094	0.00
10	A_g	936	893	0.00
11	A_g	855	816	0.00
12	A_g	742	709	0.00
13	A_g	665	634	0.00
14	A_u	965	921	2.13
15	A_u	908	867	28.45
16	A_u	747	714	126.10
17	A_u	525	502	14.02
18	A_u	300	286	2.07
19	A_u	156	149	11.04
20	B_g	964	920	0.00
21	B_g	928	886	0.00
22	B_g	789	753	0.00
23	B_g	672	641	0.00
24	B_g	562	537	0.00
25	B_u	3301	3151	17.41
26	B_u	3279	3130	6.45
27	B_u	3269	3121	5.46
28	B_u	1668	1592	38.49
29	B_u	1555	1485	12.70
30	B_u	1365	1303	19.03
31	B_u	1293	1234	17.06
32	B_u	1156	1103	44.33
33	B_u	1060	1012	23.31
34	B_u	930	888	3.18
35	B_u	890	849	8.50
36	B_u	448	427	4.35

Atom	x (Å)	y (Å)
C1	1.348	1.096
C2	2.172	-0.170
C3	1.348	-1.246
C4	-1.348	-1.096
C5	-2.172	0.170
C6	-1.348	1.246
C7	0.045	0.737
C8	-0.045	-0.737
H9	1.772	2.090
H10	3.252	-0.181
H11	1.639	-2.285
H12	-1.772	-2.090
H13	-3.252	0.181
H14	-1.639	2.285

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5109	2.3420	3.4750	3.6402	2.7006	1.3519	2.3021	1.0805	2.2927	3.3931	4.4594	4.6905	3.2151
C2	1.5109		1.3550	3.6402	4.3580	3.7948	2.3126	2.2885	2.2953	1.0799	2.1804	4.3867	5.4359	4.5336
C3	2.3420	1.3550		2.7006	3.7948	3.6716	2.3726	1.4834	3.3626	2.1814	1.0785	3.2325	4.8167	4.6248
C4	3.4750	3.6402	2.7006		1.5109	2.3420	2.3021	1.3519	4.4594	4.6905	3.2151	1.0805	2.2927	3.3931
C5	3.6402	4.3580	3.7948	1.5109		1.3550	2.2885	2.3126	4.3867	5.4359	4.5336	2.2953	1.0799	2.1804
C6	2.7006	3.7948	3.6716	2.3420	1.3550		1.4834	2.3726	3.2325	4.8167	4.6248	3.3626	2.1814	1.0785
C7	1.3519	2.3126	2.3726	2.3021	2.2885	1.4834		1.4759	2.1942	3.3360	3.4159	3.3601	3.3436	2.2874
C8	2.3021	2.2885	1.4834	1.3519	2.3126	2.3726	1.4759		3.3601	3.3436	2.2874	2.1942	3.3360	3.4159
H9	1.0805	2.2953	3.3626	4.4594	4.3867	3.2325	2.1942	3.3601		2.7108	4.3764	5.4801	5.3746	3.4168
H10	2.2927	1.0799	2.1814	4.6905	5.4359	4.8167	3.3360	3.3436	2.7108		2.6506	5.3746	6.5145	5.4777
H11	3.3931	2.1804	1.0785	3.2151	4.5336	4.6248	3.4159	2.2874	4.3764	2.6506		3.4168	5.4777	5.6235
H12	4.4594	4.3867	3.2325	1.0805	2.2953	3.3626	3.3601	2.1942	5.4801	5.3746	3.4168		2.7108	4.3764
H13	4.6905	5.4359	4.8167	2.2927	1.0799	2.1814	3.3436	3.3360	5.3746	6.5145	5.4777	2.7108		2.6506
H14	3.2151	4.5336	4.6248	3.3931	2.1804	1.0785	2.2874	3.4159	3.4168	5.4777	5.6235	4.3764	2.6506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.489	C1	C2	H10	123.635
C1	C7	C6	144.498	C1	C7	C8	108.912
C2	C1	C7	107.636	C2	C1	H9	123.845
C2	C3	C8	107.374	C2	C3	H11	126.896
C3	C2	H10	126.876	C3	C8	C4	144.498
C3	C8	C7	106.589	C4	C5	C6	109.489
C4	C5	H13	123.635	C4	C8	C7	108.912
C5	C4	C8	107.636	C5	C4	H12	123.845
C5	C6	C7	107.374	C5	C6	H14	126.896
C6	C5	H13	126.876	C6	C7	C8	106.589
C7	C1	H9	128.519	C7	C6	H14	125.730
C8	C3	H11	125.730	C8	C4	H12	128.519

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: mPW1PW91/3-21G

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	-0.232
2	C	-0.242
3	C	-0.186
4	C	-0.232
5	C	-0.242
6	C	-0.186
7	C	-0.006
8	C	-0.006
9	H	0.223
10	H	0.222
11	H	0.220
12	H	0.223
13	H	0.222
14	H	0.220

	x	y	z
x	16.294	1.221	0.000
y	1.221	11.121	0.000
z	0.000	0.000	3.001

<r²>	218.769
(<r²>)^1/2	14.791

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)