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	-269.947901
Energy at 298.15K
HF Energy	-269.947901
Nuclear repulsion energy	268.860825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3053	4.82
2	A'	3201	3032	4.62
3	A'	3191	3022	2.74
4	A'	3113	2948	9.33
5	A'	3050	2889	12.63
6	A'	1670	1582	5.01
7	A'	1562	1479	16.39
8	A'	1554	1472	9.61
9	A'	1461	1384	6.26
10	A'	1253	1187	0.28
11	A'	1245	1180	0.18
12	A'	1108	1049	12.70
13	A'	1078	1021	2.51
14	A'	1069	1013	0.15
15	A'	1051	996	0.17
16	A'	961	911	0.10
17	A'	817	774	1.14
18	A'	778	737	42.76
19	A'	747	707	43.06
20	A'	545	516	0.67
21	A'	485	459	12.15
22	A'	216	204	3.29
23	A"	3213	3043	13.77
24	A"	3192	3024	2.26
25	A"	3120	2955	6.90
26	A"	1658	1570	0.40
27	A"	1559	1476	16.79
28	A"	1514	1434	2.07
29	A"	1402	1328	0.11
30	A"	1316	1246	0.02
31	A"	1230	1165	0.07
32	A"	1142	1082	6.23
33	A"	1037	982	0.00
34	A"	1032	978	0.10
35	A"	896	848	0.00
36	A"	663	628	0.14
37	A"	430	407	0.00
38	A"	348	330	0.43
39	A"	78i	74i	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.909	0.000
C2	0.008	0.196	1.204
C3	0.008	-1.199	1.206
C4	0.007	-1.902	0.000
C5	0.008	-1.199	-1.206
C6	0.008	0.196	-1.204
C7	-0.030	2.425	0.000
H8	0.011	0.739	2.143
H9	0.011	-1.738	2.146
H10	0.009	-2.984	0.000
H11	0.011	-1.738	-2.146
H12	0.011	0.739	-2.143
H13	-1.067	2.781	0.000
H14	0.468	2.827	0.887
H15	0.468	2.827	-0.887

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3993	2.4287	2.8102	2.4287	1.3993	1.5170	2.1494	3.4075	3.8930	3.4075	2.1494	2.1573	2.1639	2.1639
C2	1.3993		1.3951	2.4182	2.7847	2.4079	2.5341	1.0849	2.1510	3.4003	3.8682	3.3906	3.0473	2.6903	3.3929
C3	2.4287	1.3951		1.3956	2.4122	2.7847	3.8202	2.1532	1.0834	2.1542	3.3953	3.8696	4.2954	4.0655	4.5618
C4	2.8102	2.4182	1.3956		1.3956	2.4182	4.3269	3.4009	2.1525	1.0829	2.1525	3.4009	4.8037	4.8334	4.8334
C5	2.4287	2.7847	2.4122	1.3956		1.3951	3.8202	3.8696	3.3953	2.1542	1.0834	2.1532	4.2954	4.5618	4.0655
C6	1.3993	2.4079	2.7847	2.4182	1.3951		2.5341	3.3906	3.8682	3.4003	2.1510	1.0849	3.0473	3.3929	2.6903
C7	1.5170	2.5341	3.8202	4.3269	3.8202	2.5341		2.7267	4.6840	5.4097	4.6840	2.7267	1.0963	1.0938	1.0938
H8	2.1494	1.0849	2.1532	3.4009	3.8696	3.3906	2.7267		2.4774	4.2963	4.9531	4.2855	3.1496	2.4786	3.7081
H9	3.4075	2.1510	1.0834	2.1525	3.3953	3.8682	4.6840	2.4774		2.4819	4.2925	4.9531	5.1172	4.7576	5.5003
H10	3.8930	3.4003	2.1542	1.0829	2.1542	3.4003	5.4097	4.2963	2.4819		2.4819	4.2963	5.8646	5.8969	5.8969
H11	3.4075	3.8682	3.3953	2.1525	1.0834	2.1510	4.6840	4.9531	4.2925	2.4819		2.4774	5.1172	5.5003	4.7576
H12	2.1494	3.3906	3.8696	3.4009	2.1532	1.0849	2.7267	4.2855	4.9531	4.2963	2.4774		3.1496	3.7081	2.4786
H13	2.1573	3.0473	4.2954	4.8037	4.2954	3.0473	1.0963	3.1496	5.1172	5.8646	5.1172	3.1496		1.7730	1.7730
H14	2.1639	2.6903	4.0655	4.8334	4.5618	3.3929	1.0938	2.4786	4.7576	5.8969	5.5003	3.7081	1.7730		1.7750
H15	2.1639	3.3929	4.5618	4.8334	4.0655	2.6903	1.0938	3.7081	5.5003	5.8969	4.7576	2.4786	1.7730	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.722	C1	C2	H8	119.286
C1	C6	C5	120.722	C1	C6	H12	119.286
C1	C7	H13	110.238	C1	C7	H14	110.921
C1	C7	H15	110.921	C2	C1	C6	118.732
C2	C1	C7	120.627	C2	C3	C4	120.116
C2	C3	H9	119.891	C3	C2	H8	119.992
C3	C4	C5	119.593	C3	C4	H10	120.203
C4	C3	H9	119.993	C4	C5	C6	120.116
C4	C5	H11	119.993	C5	C4	H10	120.203
C5	C6	H12	119.992	C6	C1	C7	120.627
C6	C5	H11	119.891	H13	C7	H14	108.102
H13	C7	H15	108.102	H14	C7	H15	108.459

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: M06-2X/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	-0.046
2	C	-0.198
3	C	-0.208
4	C	-0.214
5	C	-0.208
6	C	-0.198
7	C	-0.590
8	H	0.200
9	H	0.208
10	H	0.208
11	H	0.208
12	H	0.200
13	H	0.222
14	H	0.208
15	H	0.208

	x	y	z	Total
	-0.056	0.368	0.000	0.372
CHELPG
AIM
ESP

	x	y	z
x	3.656	-0.086	0.000
y	-0.086	12.437	0.000
z	0.000	0.000	10.853

<r²>	201.196
(<r²>)^1/2	14.184

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)