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	-287.717382
Energy at 298.15K	-287.725463
HF Energy	-287.717382
Nuclear repulsion energy	272.008696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3448	17.52
2	A'	3193	3089	11.80
3	A'	3170	3067	3.05
4	A'	3153	3050	17.07
5	A'	1660	1606	128.48
6	A'	1644	1591	35.16
7	A'	1533	1484	61.06
8	A'	1299	1257	72.27
9	A'	1201	1162	10.02
10	A'	1049	1015	3.20
11	A'	1015	982	2.43
12	A'	998	965	0.10
13	A'	897	868	7.71
14	A'	833	806	4.24
15	A'	770	745	60.12
16	A'	709	686	28.93
17	A'	574	556	190.30
18	A'	537	519	11.14
19	A'	505	489	99.78
20	A'	221	213	5.09
21	A"	3660	3541	16.20
22	A"	3175	3072	31.03
23	A"	3154	3051	4.05
24	A"	1626	1573	4.59
25	A"	1503	1455	1.35
26	A"	1373	1328	0.01
27	A"	1345	1302	6.61
28	A"	1178	1140	1.95
29	A"	1135	1099	3.69
30	A"	1064	1030	2.94
31	A"	979	947	0.00
32	A"	836	808	0.02
33	A"	637	616	0.28
34	A"	419	406	0.19
35	A"	383	371	0.10
36	A"	302	292	16.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.934	0.000
C2	0.004	0.220	1.203
C3	0.004	-1.169	1.198
C4	0.004	-1.876	0.000
C5	0.004	-1.169	-1.198
C6	0.004	0.220	-1.203
N7	0.060	2.333	0.000
H8	0.012	0.757	2.143
H9	0.005	-1.701	2.141
H10	0.003	-2.957	0.000
H11	0.005	-1.701	-2.141
H12	0.012	0.757	-2.143
H13	-0.295	2.776	-0.833
H14	-0.295	2.776	0.833

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3992	2.4201	2.8096	2.4201	1.3992	1.4007	2.1506	3.3948	3.8904	3.3948	2.1506	2.0437	2.0437
C2	1.3992		1.3884	2.4163	2.7741	2.4064	2.4328	1.0831	2.1371	3.3965	3.8563	3.3895	3.2822	2.6006
C3	2.4201	1.3884		1.3914	2.3968	2.7741	3.7018	2.1455	1.0823	2.1523	3.3814	3.8571	4.4475	3.9732
C4	2.8096	2.4163	1.3914		1.3914	2.4163	4.2094	3.3952	2.1480	1.0808	2.1480	3.3952	4.7355	4.7355
C5	2.4201	2.7741	2.3968	1.3914		1.3884	3.7018	3.8571	3.3814	2.1523	1.0823	2.1455	3.9732	4.4475
C6	1.3992	2.4064	2.7741	2.4163	1.3884		2.4328	3.3895	3.8563	3.3965	2.1371	1.0831	2.6006	3.2822
N7	1.4007	2.4328	3.7018	4.2094	3.7018	2.4328		2.6608	4.5673	5.2902	4.5673	2.6608	1.0083	1.0083
H8	2.1506	1.0831	2.1455	3.3952	3.8571	3.3895	2.6608		2.4582	4.2881	4.9394	4.2867	3.6096	2.4263
H9	3.3948	2.1371	1.0823	2.1480	3.3814	3.8563	4.5673	2.4582		2.4820	4.2817	4.9394	5.3832	4.6738
H10	3.8904	3.3965	2.1523	1.0808	2.1523	3.3965	5.2902	4.2881	2.4820		2.4820	4.2881	5.8007	5.8007
H11	3.3948	3.8563	3.3814	2.1480	1.0823	2.1371	4.5673	4.9394	4.2817	2.4820		2.4582	4.6738	5.3832
H12	2.1506	3.3895	3.8571	3.3952	2.1455	1.0831	2.6608	4.2867	4.9394	4.2881	2.4582		2.4263	3.6096
H13	2.0437	3.2822	4.4475	4.7355	3.9732	2.6006	1.0083	3.6096	5.3832	5.8007	4.6738	2.4263		1.6662
H14	2.0437	2.6006	3.9732	4.7355	4.4475	3.2822	1.0083	2.4263	4.6738	5.8007	5.3832	3.6096	1.6662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.491	C1	C2	H8	119.540
C1	C6	C5	120.491	C1	C6	H12	119.540
C1	N7	H13	115.095	C1	N7	H14	115.095
C2	C1	C6	118.618	C2	C1	N7	120.654
C2	C3	C4	120.738	C2	C3	H9	119.246
C3	C2	H8	119.968	C3	C4	C5	118.923
C3	C4	H10	120.538	C4	C3	H9	120.016
C4	C5	C6	120.738	C4	C5	H11	120.016
C5	C4	H10	120.538	C5	C6	H12	119.968
C6	C1	N7	120.654	C6	C5	H11	119.246
H13	N7	H14	111.437

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYPultrafine/aug-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	1.253
2	C	-0.755
3	C	-0.356
4	C	-0.341
5	C	-0.356
6	C	-0.755
7	N	-0.576
8	H	0.359
9	H	0.376
10	H	0.370
11	H	0.376
12	H	0.359
13	H	0.022
14	H	0.022

	x	y	z	Total
	-0.902	1.296	0.000	1.579
CHELPG
AIM
ESP

	x	y	z
x	7.553	-0.010	0.000
y	-0.010	15.756	0.000
z	0.000	0.000	13.028

<r²>	191.840
(<r²>)^1/2	13.851

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)