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	-43.658595
Energy at 298.15K	-43.665614
HF Energy	-43.658595
Nuclear repulsion energy	129.971584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3098	27.84
2	A₁	3154	3074	15.32
3	A₁	3137	3057	9.37
4	A₁	3107	3028	15.04
5	A₁	1580	1540	1.01
6	A₁	1507	1469	7.13
7	A₁	1492	1454	4.64
8	A₁	1276	1243	2.03
9	A₁	1192	1161	0.05
10	A₁	1021	995	2.09
11	A₁	984	959	0.72
12	A₁	812	791	0.35
13	A₁	528	515	0.25
14	A₂	988	963	0.00
15	A₂	863	841	0.00
16	A₂	507	494	0.00
17	A₂	395	385	0.00
18	B₁	1010	985	1.42
19	B₁	937	914	23.29
20	B₁	826	805	99.13
21	B₁	757	737	2.65
22	B₁	689	671	44.82
23	B₁	489	476	14.40
24	B₁	206	201	1.35
25	B₂	3219	3137	22.15
26	B₂	3163	3082	73.32
27	B₂	3140	3060	1.95
28	B₂	1562	1523	0.99
29	B₂	1460	1423	6.17
30	B₂	1355	1320	0.53
31	B₂	1337	1303	0.72
32	B₂	1183	1153	0.04
33	B₂	1113	1084	3.40
34	B₂	974	949	1.73
35	B₂	623	607	0.01
36	B₂	356	347	0.15

Atom	y (Å)	z (Å)
C1	0.000	1.006
C2	1.234	0.256
C3	1.228	-1.149
C4	0.000	-1.864
C5	-1.228	-1.149
C6	-1.234	0.256
C7	0.000	2.433
H8	2.178	0.799
H9	2.171	-1.691
H10	0.000	-2.952
H11	-2.171	-1.691
H12	-2.178	0.799
H13	0.931	2.997
H14	-0.931	2.997

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4439	2.4800	2.8700	2.4800	1.4439	1.4271	2.1880	3.4627	3.9578	3.4627	2.1880	2.1978	2.1978
C2	1.4439		1.4048	2.4530	2.8343	2.4677	2.5023	1.0890	2.1614	3.4370	3.9227	3.4549	2.7573	3.4926
C3	2.4800	1.4048		1.4210	2.4557	2.8343	3.7864	2.1667	1.0883	2.1815	3.4421	3.9233	4.1560	4.6739
C4	2.8700	2.4530	1.4210		1.4210	2.4530	4.2970	3.4400	2.1780	1.0878	2.1780	3.4400	4.9491	4.9491
C5	2.4800	2.8343	2.4557	1.4210		1.4048	3.7864	3.9233	3.4421	2.1815	1.0883	2.1667	4.6739	4.1560
C6	1.4439	2.4677	2.8343	2.4530	1.4048		2.5023	3.4549	3.9227	3.4370	2.1614	1.0890	3.4926	2.7573
C7	1.4271	2.5023	3.7864	4.2970	3.7864	2.5023		2.7233	4.6611	5.3849	4.6611	2.7233	1.0885	1.0885
H8	2.1880	1.0890	2.1667	3.4400	3.9233	3.4549	2.7233		2.4900	4.3370	5.0117	4.3563	2.5273	3.8079
H9	3.4627	2.1614	1.0883	2.1780	3.4421	3.9227	4.6611	2.4900		2.5104	4.3423	5.0117	4.8494	5.6217
H10	3.9578	3.4370	2.1815	1.0878	2.1815	3.4370	5.3849	4.3370	2.5104		2.5104	4.3370	6.0210	6.0210
H11	3.4627	3.9227	3.4421	2.1780	1.0883	2.1614	4.6611	5.0117	4.3423	2.5104		2.4900	5.6217	4.8494
H12	2.1880	3.4549	3.9233	3.4400	2.1667	1.0890	2.7233	4.3563	5.0117	4.3370	2.4900		3.8079	2.5273
H13	2.1978	2.7573	4.1560	4.9491	4.6739	3.4926	1.0885	2.5273	4.8494	6.0210	5.6217	3.8079		1.8624
H14	2.1978	3.4926	4.6739	4.9491	4.1560	2.7573	1.0885	3.8079	5.6217	6.0210	4.8494	2.5273	1.8624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.045	C1	C2	H8	118.835
C1	C6	C5	121.045	C1	C6	H12	118.835
C1	C7	H13	121.187	C1	C7	H14	121.187
C2	C1	C6	117.420	C2	C1	C7	121.290
C2	C3	C4	120.468	C2	C3	H9	119.674
C3	C2	H8	120.120	C3	C4	C5	119.554
C3	C4	H10	120.223	C4	C3	H9	119.858
C4	C5	C6	120.468	C4	C5	H11	119.858
C5	C1	C7	150.323	C5	C4	H10	120.223
C5	C6	H12	120.120	C6	C5	H11	119.674
H13	C7	H14	117.626

All results from a given calculation for C₆H₅CH₂ (benzyl radical)

using model chemistry: B3LYP/CEP-121G

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	0.618
2	C	-0.301
3	C	-0.137
4	C	-0.168
5	C	-0.137
6	C	-0.301
7	C	-0.638
8	H	0.169
9	H	0.148
10	H	0.150
11	H	0.148
12	H	0.169
13	H	0.141
14	H	0.141

<r²>	156.678
(<r²>)^1/2	12.517

All results from a given calculation for C6H5CH2 (benzyl radical)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₅CH₂ (benzyl radical)