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	-271.678679
Energy at 298.15K	-271.686670
HF Energy	-271.678679
Nuclear repulsion energy	269.472078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3083	17.47
2	A'	3162	3062	8.17
3	A'	3147	3047	9.81
4	A'	3074	2976	20.95
5	A'	3018	2923	29.98
6	A'	1645	1593	7.47
7	A'	1532	1483	13.15
8	A'	1499	1451	5.12
9	A'	1415	1370	0.35
10	A'	1228	1189	1.39
11	A'	1202	1164	0.41
12	A'	1061	1027	7.40
13	A'	1050	1017	2.23
14	A'	1017	985	0.05
15	A'	1003	971	0.04
16	A'	915	886	0.54
17	A'	794	769	0.82
18	A'	744	721	46.76
19	A'	713	691	19.99
20	A'	519	503	0.63
21	A'	471	456	7.76
22	A'	208	201	2.03
23	A"	3171	3070	43.18
24	A"	3148	3049	6.59
25	A"	3100	3002	18.26
26	A"	1626	1574	0.25
27	A"	1510	1462	12.11
28	A"	1474	1427	0.15
29	A"	1359	1316	0.02
30	A"	1341	1298	0.11
31	A"	1178	1141	0.04
32	A"	1109	1074	4.72
33	A"	998	966	0.15
34	A"	983	952	0.00
35	A"	860	833	0.02
36	A"	626	607	0.08
37	A"	411	398	0.00
38	A"	329	319	0.25
39	A"	28	27	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.911	0.000
C2	0.007	0.194	1.199
C3	0.007	-1.198	1.202
C4	0.006	-1.900	0.000
C5	0.007	-1.198	-1.202
C6	0.007	0.194	-1.199
C7	-0.026	2.420	0.000
H8	0.012	0.732	2.142
H9	0.011	-1.734	2.144
H10	0.009	-2.983	0.000
H11	0.011	-1.734	-2.144
H12	0.012	0.732	-2.142
H13	-1.056	2.789	0.000
H14	0.469	2.824	0.885
H15	0.469	2.824	-0.885

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3970	2.4271	2.8108	2.4271	1.3970	1.5088	2.1491	3.4048	3.8944	3.4048	2.1491	2.1560	2.1587	2.1587
C2	1.3970		1.3921	2.4133	2.7756	2.3985	2.5279	1.0852	2.1473	3.3966	3.8597	3.3839	3.0491	2.6887	3.3872
C3	2.4271	1.3921		1.3921	2.4040	2.7756	3.8117	2.1466	1.0842	2.1527	3.3890	3.8607	4.2970	4.0608	4.5546
C4	2.8108	2.4133	1.3921		1.3921	2.4133	4.3194	3.3934	2.1508	1.0837	2.1508	3.3934	4.8070	4.8285	4.8285
C5	2.4271	2.7756	2.4040	1.3921		1.3921	3.8117	3.8607	3.3890	2.1527	1.0842	2.1466	4.2970	4.5546	4.0608
C6	1.3970	2.3985	2.7756	2.4133	1.3921		2.5279	3.3839	3.8597	3.3966	2.1473	1.0852	3.0491	3.3872	2.6887
C7	1.5088	2.5279	3.8117	4.3194	3.8117	2.5279		2.7266	4.6742	5.4031	4.6742	2.7266	1.0943	1.0916	1.0916
H8	2.1491	1.0852	2.1466	3.3934	3.8607	3.3839	2.7266		2.4661	4.2889	4.9448	4.2834	3.1551	2.4829	3.7074
H9	3.4048	2.1473	1.0842	2.1508	3.3890	3.8597	4.6742	2.4661		2.4820	4.2887	4.9448	5.1174	4.7509	5.4918
H10	3.8944	3.3966	2.1527	1.0837	2.1527	3.3966	5.4031	4.2889	2.4820		2.4820	4.2889	5.8694	5.8928	5.8928
H11	3.4048	3.8597	3.3890	2.1508	1.0842	2.1473	4.6742	4.9448	4.2887	2.4820		2.4661	5.1174	5.4918	4.7509
H12	2.1491	3.3839	3.8607	3.3934	2.1466	1.0852	2.7266	4.2834	4.9448	4.2889	2.4661		3.1551	3.7074	2.4829
H13	2.1560	3.0491	4.2970	4.8070	4.2970	3.0491	1.0943	3.1551	5.1174	5.8694	5.1174	3.1551		1.7633	1.7633
H14	2.1587	2.6887	4.0608	4.8285	4.5546	3.3872	1.0916	2.4829	4.7509	5.8928	5.4918	3.7074	1.7633		1.7696
H15	2.1587	3.3872	4.5546	4.8285	4.0608	2.6887	1.0916	3.7074	5.4918	5.8928	4.7509	2.4829	1.7633	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.972	C1	C2	H8	119.423
C1	C6	C5	120.972	C1	C6	H12	119.423
C1	C7	H13	110.834	C1	C7	H14	111.219
C1	C7	H15	111.219	C2	C1	C6	118.282
C2	C1	C7	120.855	C2	C3	C4	120.179
C2	C3	H9	119.746	C3	C2	H8	119.604
C3	C4	C5	119.416	C3	C4	H10	120.292
C4	C3	H9	120.075	C4	C5	C6	120.179
C4	C5	H11	120.075	C5	C4	H10	120.292
C5	C6	H12	119.604	C6	C1	C7	120.855
C6	C5	H11	119.746	H13	C7	H14	107.550
H13	C7	H15	107.550	H14	C7	H15	108.308

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: TPSSh/cc-pVTZ

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	0.070
2	C	-0.104
3	C	-0.088
4	C	-0.099
5	C	-0.088
6	C	-0.104
7	C	-0.218
8	H	0.071
9	H	0.086
10	H	0.088
11	H	0.086
12	H	0.071
13	H	0.084
14	H	0.072
15	H	0.072

	x	y	z	Total
	-0.038	0.363	0.000	0.365
CHELPG
AIM
ESP

	x	y	z
x	6.511	-0.084	0.000
y	-0.084	14.880	0.000
z	0.000	0.000	12.771

<r²>	200.625
(<r²>)^1/2	14.164

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)