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	-287.513500
Energy at 298.15K	-287.521338
HF Energy	-287.513500
Nuclear repulsion energy	270.864158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3455	11.08
2	A'	3145	3100	16.61
3	A'	3121	3077	4.53
4	A'	3105	3060	21.12
5	A'	1636	1613	101.77
6	A'	1612	1589	56.10
7	A'	1502	1480	57.75
8	A'	1278	1259	60.44
9	A'	1183	1166	9.87
10	A'	1030	1015	3.39
11	A'	995	981	1.94
12	A'	908	894	0.04
13	A'	830	818	4.91
14	A'	818	806	2.35
15	A'	723	712	76.47
16	A'	649	640	11.90
17	A'	577	569	263.84
18	A'	529	521	16.37
19	A'	482	475	58.74
20	A'	208	205	5.61
21	A"	3608	3556	9.18
22	A"	3126	3081	45.11
23	A"	3106	3061	4.87
24	A"	1588	1565	4.78
25	A"	1473	1452	1.11
26	A"	1347	1328	6.52
27	A"	1342	1323	0.65
28	A"	1165	1148	1.71
29	A"	1119	1103	3.68
30	A"	1049	1034	3.66
31	A"	890	877	0.00
32	A"	786	775	0.11
33	A"	626	617	0.36
34	A"	396	391	0.23
35	A"	380	374	0.23
36	A"	290	286	18.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.940	0.000
C2	0.003	0.221	1.209
C3	0.003	-1.172	1.203
C4	0.005	-1.882	0.000
C5	0.003	-1.172	-1.203
C6	0.003	0.221	-1.209
N7	0.063	2.337	0.000
H8	0.006	0.762	2.154
H9	0.003	-1.707	2.151
H10	0.004	-2.969	0.000
H11	0.003	-1.707	-2.151
H12	0.006	0.762	-2.154
H13	-0.285	2.782	-0.838
H14	-0.285	2.782	0.838

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4066	2.4304	2.8220	2.4304	1.4066	1.3983	2.1613	3.4102	3.9085	3.4102	2.1613	2.0442	2.0442
C2	1.4066		1.3931	2.4263	2.7858	2.4184	2.4374	1.0888	2.1456	3.4115	3.8738	3.4065	3.2915	2.6039
C3	2.4304	1.3931		1.3973	2.4066	2.7858	3.7097	2.1553	1.0880	2.1626	3.3963	3.8746	4.4594	3.9815
C4	2.8220	2.4263	1.3973		1.3973	2.4263	4.2193	3.4108	2.1578	1.0865	2.1578	3.4108	4.7481	4.7481
C5	2.4304	2.7858	2.4066	1.3973		1.3931	3.7097	3.8746	3.3963	2.1626	1.0880	2.1553	3.9815	4.4594
C6	1.4066	2.4184	2.7858	2.4263	1.3931		2.4374	3.4065	3.8738	3.4115	2.1456	1.0888	2.6039	3.2915
N7	1.3983	2.4374	3.7097	4.2193	3.7097	2.4374		2.6686	4.5803	5.3058	4.5803	2.6686	1.0111	1.0111
H8	2.1613	1.0888	2.1553	3.4108	3.8746	3.4065	2.6686		2.4693	4.3083	4.9625	4.3079	3.6218	2.4283
H9	3.4102	2.1456	1.0880	2.1578	3.3963	3.8738	4.5803	2.4693		2.4935	4.3012	4.9625	5.4007	4.6860
H10	3.9085	3.4115	2.1626	1.0865	2.1626	3.4115	5.3058	4.3083	2.4935		2.4935	4.3083	5.8190	5.8190
H11	3.4102	3.8738	3.3963	2.1578	1.0880	2.1456	4.5803	4.9625	4.3012	2.4935		2.4693	4.6860	5.4007
H12	2.1613	3.4065	3.8746	3.4108	2.1553	1.0888	2.6686	4.3079	4.9625	4.3083	2.4693		2.4283	3.6218
H13	2.0442	3.2915	4.4594	4.7481	3.9815	2.6039	1.0111	3.6218	5.4007	5.8190	4.6860	2.4283		1.6760
H14	2.0442	2.6039	3.9815	4.7481	4.4594	3.2915	1.0111	2.4283	4.6860	5.8190	5.4007	3.6218	1.6760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.475	C1	C2	H8	119.476
C1	C6	C5	120.475	C1	C6	H12	119.476
C1	N7	H13	115.138	C1	N7	H14	115.138
C2	C1	C6	118.560	C2	C1	N7	120.678
C2	C3	C4	120.800	C2	C3	H9	119.209
C3	C2	H8	120.049	C3	C4	C5	118.888
C3	C4	H10	120.556	C4	C3	H9	119.990
C4	C5	C6	120.800	C4	C5	H11	119.990
C5	C4	H10	120.556	C5	C6	H12	120.049
C6	C1	N7	120.678	C6	C5	H11	119.209
H13	N7	H14	111.960

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B97D3/TZVP

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	0.136
2	C	-0.172
3	C	-0.087
4	C	-0.107
5	C	-0.087
6	C	-0.172
7	N	-0.316
8	H	0.076
9	H	0.077
10	H	0.080
11	H	0.077
12	H	0.076
13	H	0.210
14	H	0.210

	x	y	z	Total
	-0.977	1.427	0.000	1.729
CHELPG
AIM
ESP

	x	y	z
x	6.381	-0.046	0.000
y	-0.046	15.124	0.000
z	0.000	0.000	12.495

<r²>	192.807
(<r²>)^1/2	13.886

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)