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	-268.899182
Energy at 298.15K	-268.907151
HF Energy	-268.235694
Nuclear repulsion energy	266.917555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3092	13.44
2	A'	3155	3067	6.32
3	A'	3140	3053	7.09
4	A'	3090	3005	19.25
5	A'	3034	2950	19.23
6	A'	1629	1584	2.79
7	A'	1571	1528	5.86
8	A'	1547	1505	11.00
9	A'	1478	1437	3.60
10	A'	1246	1211	0.15
11	A'	1224	1190	0.12
12	A'	1110	1079	6.54
13	A'	1062	1033	1.55
14	A'	1028	1000	0.29
15	A'	936	910	0.00
16	A'	884	859	0.23
17	A'	795	773	0.39
18	A'	726	706	74.62
19	A'	675	657	3.61
20	A'	537	522	0.57
21	A'	464	452	8.55
22	A'	207	201	2.61
23	A"	3165	3077	31.95
24	A"	3140	3053	5.25
25	A"	3102	3016	13.48
26	A"	1612	1567	0.05
27	A"	1576	1532	9.70
28	A"	1501	1459	4.29
29	A"	1399	1360	0.26
30	A"	1267	1232	0.06
31	A"	1189	1156	0.05
32	A"	1123	1092	4.07
33	A"	1023	994	0.03
34	A"	936	910	0.00
35	A"	845	821	0.02
36	A"	658	640	0.08
37	A"	411	400	0.00
38	A"	347	338	0.32
39	A"	26	25	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.915	0.000
C2	0.006	0.196	1.212
C3	0.006	-1.209	1.215
C4	0.005	-1.916	0.000
C5	0.006	-1.209	-1.215
C6	0.006	0.196	-1.212
C7	-0.026	2.447	0.000
H8	0.011	0.740	2.158
H9	0.009	-1.750	2.161
H10	0.007	-3.006	0.000
H11	0.009	-1.750	-2.161
H12	0.011	0.740	-2.158
H13	-1.063	2.815	0.000
H14	0.481	2.844	0.891
H15	0.481	2.844	-0.891

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4086	2.4469	2.8313	2.4469	1.4086	1.5324	2.1648	3.4308	3.9208	3.4308	2.1648	2.1803	2.1771	2.1771
C2	1.4086		1.4054	2.4355	2.8040	2.4231	2.5562	1.0913	2.1653	3.4237	3.8938	3.4129	3.0766	2.7093	3.4142
C3	2.4469	1.4054		1.4057	2.4296	2.8040	3.8528	2.1653	1.0898	2.1689	3.4188	3.8953	4.3368	4.0940	4.5922
C4	2.8313	2.4355	1.4057		1.4057	2.4355	4.3635	3.4223	2.1674	1.0895	2.1674	3.4223	4.8500	4.8665	4.8665
C5	2.4469	2.8040	2.4296	1.4057		1.4054	3.8528	3.8953	3.4188	2.1689	1.0898	2.1653	4.3368	4.5922	4.0940
C6	1.4086	2.4231	2.8040	2.4355	1.4054		2.5562	3.4129	3.8938	3.4237	2.1653	1.0913	3.0766	3.4142	2.7093
C7	1.5324	2.5562	3.8528	4.3635	3.8528	2.5562		2.7515	4.7206	5.4529	4.7206	2.7515	1.1002	1.0991	1.0991
H8	2.1648	1.0913	2.1653	3.4223	3.8953	3.4129	2.7515		2.4898	4.3229	4.9850	4.3154	3.1799	2.5008	3.7338
H9	3.4308	2.1653	1.0898	2.1674	3.4188	3.8938	4.7206	2.4898		2.4996	4.3220	4.9850	5.1625	4.7897	5.5354
H10	3.9208	3.4237	2.1689	1.0895	2.1689	3.4237	5.4529	4.3229	2.4996		2.4996	4.3229	5.9180	5.9364	5.9364
H11	3.4308	3.8938	3.4188	2.1674	1.0898	2.1653	4.7206	4.9850	4.3220	2.4996		2.4898	5.1625	5.5354	4.7897
H12	2.1648	3.4129	3.8953	3.4223	2.1653	1.0913	2.7515	4.3154	4.9850	4.3229	2.4898		3.1799	3.7338	2.5008
H13	2.1803	3.0766	4.3368	4.8500	4.3368	3.0766	1.1002	3.1799	5.1625	5.9180	5.1625	3.1799		1.7826	1.7826
H14	2.1771	2.7093	4.0940	4.8665	4.5922	3.4142	1.0991	2.5008	4.7897	5.9364	5.5354	3.7338	1.7826		1.7813
H15	2.1771	3.4142	4.5922	4.8665	4.0940	2.7093	1.0991	3.7338	5.5354	5.9364	4.7897	2.5008	1.7826	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.805	C1	C2	H8	119.442
C1	C6	C5	120.805	C1	C6	H12	119.442
C1	C7	H13	110.756	C1	C7	H14	110.570
C1	C7	H15	110.570	C2	C1	C6	118.655
C2	C1	C7	120.663	C2	C3	C4	120.076
C2	C3	H9	119.875	C3	C2	H8	119.753
C3	C4	C5	119.584	C3	C4	H10	120.208
C4	C3	H9	120.050	C4	C5	C6	120.076
C4	C5	H11	120.050	C5	C4	H10	120.208
C5	C6	H12	119.753	C6	C1	C7	120.663
C6	C5	H11	119.875	H13	C7	H14	108.297
H13	C7	H15	108.297	H14	C7	H15	108.262

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: CCD/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

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: CCD/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)