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	-271.463420
Energy at 298.15K	-271.471387
Nuclear repulsion energy	269.010822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3080	17.90
2	A'	3198	3059	8.15
3	A'	3183	3045	9.53
4	A'	3116	2981	19.33
5	A'	3051	2919	28.38
6	A'	1679	1606	6.34
7	A'	1550	1483	13.78
8	A'	1513	1448	6.44
9	A'	1435	1373	0.41
10	A'	1246	1192	0.73
11	A'	1214	1162	0.28
12	A'	1070	1024	10.43
13	A'	1064	1018	2.52
14	A'	1017	973	0.09
15	A'	994	951	0.04
16	A'	910	871	0.39
17	A'	805	770	0.69
18	A'	745	713	44.72
19	A'	711	680	15.13
20	A'	527	504	0.64
21	A'	475	454	6.46
22	A'	210	201	2.02
23	A"	3206	3067	43.24
24	A"	3185	3047	6.43
25	A"	3142	3006	15.25
26	A"	1657	1585	0.36
27	A"	1525	1459	12.78
28	A"	1489	1424	0.07
29	A"	1377	1317	0.01
30	A"	1356	1297	0.06
31	A"	1191	1140	0.05
32	A"	1123	1074	5.34
33	A"	1010	966	0.01
34	A"	967	925	0.00
35	A"	859	821	0.01
36	A"	634	606	0.09
37	A"	414	396	0.01
38	A"	340	326	0.28
39	A"	29	28	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.913	0.000
C2	0.008	0.194	1.201
C3	0.008	-1.199	1.204
C4	0.007	-1.902	0.000
C5	0.008	-1.199	-1.204
C6	0.008	0.194	-1.201
C7	-0.029	2.420	0.000
H8	0.012	0.735	2.145
H9	0.012	-1.736	2.149
H10	0.010	-2.989	0.000
H11	0.012	-1.736	-2.149
H12	0.012	0.735	-2.145
H13	-1.062	2.794	0.000
H14	0.465	2.833	0.886
H15	0.465	2.833	-0.886

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3993	2.4312	2.8153	2.4312	1.3993	1.5071	2.1529	3.4116	3.9024	3.4116	2.1529	2.1613	2.1638	2.1638
C2	1.3993		1.3935	2.4159	2.7788	2.4012	2.5290	1.0885	2.1513	3.4024	3.8662	3.3894	3.0561	2.6962	3.3947
C3	2.4312	1.3935		1.3938	2.4072	2.7788	3.8141	2.1510	1.0874	2.1570	3.3953	3.8673	4.3049	4.0702	4.5641
C4	2.8153	2.4159	1.3938		1.3938	2.4159	4.3222	3.3994	2.1553	1.0871	2.1553	3.3994	4.8156	4.8388	4.8388
C5	2.4312	2.7788	2.4072	1.3938		1.3935	3.8141	3.8673	3.3953	2.1570	1.0874	2.1510	4.3049	4.5641	4.0702
C6	1.3993	2.4012	2.7788	2.4159	1.3935		2.5290	3.3894	3.8662	3.4024	2.1513	1.0885	3.0561	3.3947	2.6962
C7	1.5071	2.5290	3.8141	4.3222	3.8141	2.5290		2.7286	4.6793	5.4092	4.6793	2.7286	1.0981	1.0952	1.0952
H8	2.1529	1.0885	2.1510	3.3994	3.8673	3.3894	2.7286		2.4712	4.2977	4.9547	4.2910	3.1613	2.4888	3.7144
H9	3.4116	2.1513	1.0874	2.1553	3.3953	3.8662	4.6793	2.4712		2.4873	4.2978	4.9547	5.1276	4.7622	5.5040
H10	3.9024	3.4024	2.1570	1.0871	2.1570	3.4024	5.4092	4.2977	2.4873		2.4873	4.2977	5.8810	5.9065	5.9065
H11	3.4116	3.8662	3.3953	2.1553	1.0874	2.1513	4.6793	4.9547	4.2978	2.4873		2.4712	5.1276	5.5040	4.7622
H12	2.1529	3.3894	3.8673	3.3994	2.1510	1.0885	2.7286	4.2910	4.9547	4.2977	2.4712		3.1613	3.7144	2.4888
H13	2.1613	3.0561	4.3049	4.8156	4.3049	3.0561	1.0981	3.1613	5.1276	5.8810	5.1276	3.1613		1.7657	1.7657
H14	2.1638	2.6962	4.0702	4.8388	4.5641	3.3947	1.0952	2.4888	4.7622	5.9065	5.5040	3.7144	1.7657		1.7718
H15	2.1638	3.3947	4.5641	4.8388	4.0702	2.6962	1.0952	3.7144	5.5040	5.9065	4.7622	2.4888	1.7657	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.033	C1	C2	H8	119.331
C1	C6	C5	121.033	C1	C6	H12	119.331
C1	C7	H13	111.146	C1	C7	H14	111.523
C1	C7	H15	111.523	C2	C1	C6	118.180
C2	C1	C7	120.905	C2	C3	C4	120.165
C2	C3	H9	119.743	C3	C2	H8	119.637
C3	C4	C5	119.424	C3	C4	H10	120.288
C4	C3	H9	120.091	C4	C5	C6	120.165
C4	C5	H11	120.091	C5	C4	H10	120.288
C5	C6	H12	119.637	C6	C1	C7	120.905
C6	C5	H11	119.743	H13	C7	H14	107.229
H13	C7	H15	107.229	H14	C7	H15	107.974

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.150	0.346
2	C	-0.203	-0.282
3	C	-0.161	-0.094
4	C	-0.166	-0.159
5	C	-0.161	-0.094
6	C	-0.203	-0.282
7	C	-0.590	-0.534
8	H	0.153	0.148
9	H	0.160	0.124
10	H	0.159	0.126
11	H	0.160	0.124
12	H	0.153	0.148
13	H	0.189	0.148
14	H	0.180	0.142
15	H	0.180	0.142

	x	y	z	Total
	-0.043	0.339	0.000	0.341
CHELPG
AIM
ESP	-0.035	0.338	0.000	0.340

	x	y	z
x	4.596	-0.101	0.000
y	-0.101	13.451	0.000
z	0.000	0.000	11.659

<r²>	200.638
(<r²>)^1/2	14.165

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)