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	-269.141307
Energy at 298.15K	-269.148371
HF Energy	-269.141307
Nuclear repulsion energy	261.815384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3353	3353	16.84
2	A₁	3332	3332	17.18
3	A₁	3316	3316	13.84
4	A₁	3312	3312	0.71
5	A₁	1776	1776	1.67
6	A₁	1645	1645	15.97
7	A₁	1599	1599	0.04
8	A₁	1326	1326	0.18
9	A₁	1285	1285	0.42
10	A₁	1120	1120	0.69
11	A₁	1078	1078	0.44
12	A₁	874	874	0.37
13	A₁	568	568	0.69
14	A₂	1077	1077	0.00
15	A₂	948	948	0.00
16	A₂	459	459	0.00
17	A₂	341	341	0.00
18	B₁	1105	1105	0.17
19	B₁	1018	1018	3.20
20	B₁	846	846	49.49
21	B₁	773	773	20.20
22	B₁	550	550	0.03
23	B₁	455	455	44.81
24	B₁	235	235	2.13
25	B₂	3418	3418	9.08
26	B₂	3339	3339	50.86
27	B₂	3320	3320	0.92
28	B₂	1755	1755	1.05
29	B₂	1600	1600	11.04
30	B₂	1464	1464	0.91
31	B₂	1320	1320	0.19
32	B₂	1209	1209	0.01
33	B₂	1171	1171	2.49
34	B₂	1034	1034	1.12
35	B₂	676	676	0.01
36	B₂	374	374	0.16

Atom	y (Å)	z (Å)
C1	0.000	0.967
C2	1.197	0.249
C3	1.195	-1.131
C4	0.000	-1.828
C5	-1.195	-1.131
C6	-1.197	0.249
C7	0.000	2.413
H8	2.131	0.783
H9	2.129	-1.664
H10	0.000	-2.903
H11	-2.129	-1.664
H12	-2.131	0.783
H13	0.921	2.964
H14	-0.921	2.964

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3952	2.4140	2.7945	2.4140	1.3952	1.4466	2.1390	3.3848	3.8698	3.3848	2.1390	2.1989	2.1989
C2	1.3952		1.3798	2.3971	2.7614	2.3932	2.4729	1.0762	2.1288	3.3718	3.8372	3.3702	2.7284	3.4425
C3	2.4140	1.3798		1.3839	2.3908	2.7614	3.7401	2.1300	1.0757	2.1380	3.3673	3.8376	4.1033	4.6087
C4	2.7945	2.3971	1.3839		1.3839	2.3971	4.2412	3.3701	2.1356	1.0753	2.1356	3.3701	4.8791	4.8791
C5	2.4140	2.7614	2.3908	1.3839		1.3798	3.7401	3.8376	3.3673	2.1380	1.0757	2.1300	4.6087	4.1033
C6	1.3952	2.3932	2.7614	2.3971	1.3798		2.4729	3.3702	3.8372	3.3718	2.1288	1.0762	3.4425	2.7284
C7	1.4466	2.4729	3.7401	4.2412	3.7401	2.4729		2.6832	4.6002	5.3164	4.6002	2.6832	1.0726	1.0726
H8	2.1390	1.0762	2.1300	3.3701	3.8376	3.3702	2.6832		2.4474	4.2578	4.9133	4.2622	2.4940	3.7508
H9	3.3848	2.1288	1.0757	2.1356	3.3673	3.8372	4.6002	2.4474		2.4634	4.2587	4.9133	4.7832	5.5427
H10	3.8698	3.3718	2.1380	1.0753	2.1380	3.3718	5.3164	4.2578	2.4634		2.4634	4.2578	5.9385	5.9385
H11	3.3848	3.8372	3.3673	2.1356	1.0757	2.1288	4.6002	4.9133	4.2587	2.4634		2.4474	5.5427	4.7832
H12	2.1390	3.3702	3.8376	3.3701	2.1300	1.0762	2.6832	4.2622	4.9133	4.2578	2.4474		3.7508	2.4940
H13	2.1989	2.7284	4.1033	4.8791	4.6087	3.4425	1.0726	2.4940	4.7832	5.9385	5.5427	3.7508		1.8414
H14	2.1989	3.4425	4.6087	4.8791	4.1033	2.7284	1.0726	3.7508	5.5427	5.9385	4.7832	2.4940	1.8414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.896	C1	C2	H8	119.320
C1	C6	C5	120.896	C1	C6	H12	119.320
C1	C7	H13	120.865	C1	C7	H14	120.865
C2	C1	C6	118.107	C2	C1	C7	120.946
C2	C3	C4	120.306	C2	C3	H9	119.701
C3	C2	H8	119.784	C3	C4	C5	119.489
C3	C4	H10	120.255	C4	C3	H9	119.993
C4	C5	C6	120.306	C4	C5	H11	119.993
C5	C1	C7	150.318	C5	C4	H10	120.255
C5	C6	H12	119.784	C6	C5	H11	119.701
H13	C7	H14	118.271

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

using model chemistry: ROHF/6-31G(2df,p)

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	0.202
2	C	-0.199
3	C	-0.138
4	C	-0.166
5	C	-0.138
6	C	-0.199
7	C	-0.391
8	H	0.141
9	H	0.144
10	H	0.145
11	H	0.144
12	H	0.141
13	H	0.157
14	H	0.157

<r²>	188.496
(<r²>)^1/2	13.729

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

using model chemistry: ROHF/6-31G(2df,p)

States and conformations

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