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	-287.630926
Energy at 298.15K	-287.638913
Nuclear repulsion energy	270.749597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3448	17.82
2	A'	3208	3094	14.43
3	A'	3186	3072	3.69
4	A'	3169	3055	19.64
5	A'	1669	1609	168.05
6	A'	1651	1592	19.69
7	A'	1535	1480	63.81
8	A'	1303	1256	72.00
9	A'	1202	1159	10.38
10	A'	1049	1012	4.03
11	A'	1007	971	1.72
12	A'	984	949	0.11
13	A'	884	852	7.53
14	A'	831	801	4.45
15	A'	760	733	75.62
16	A'	698	673	24.94
17	A'	565	545	206.99
18	A'	534	515	14.16
19	A'	502	484	115.09
20	A'	220	212	6.08
21	A"	3683	3551	16.80
22	A"	3191	3077	38.09
23	A"	3170	3056	5.11
24	A"	1633	1575	5.30
25	A"	1503	1449	0.84
26	A"	1365	1316	0.09
27	A"	1363	1314	7.30
28	A"	1181	1139	1.83
29	A"	1135	1094	4.69
30	A"	1064	1026	3.00
31	A"	964	929	0.00
32	A"	826	797	0.04
33	A"	633	611	0.33
34	A"	418	403	0.22
35	A"	383	370	0.25
36	A"	286	275	18.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.939	0.000
C2	0.003	0.222	1.209
C3	0.003	-1.173	1.204
C4	0.003	-1.884	0.000
C5	0.003	-1.173	-1.204
C6	0.003	0.222	-1.209
N7	0.060	2.337	0.000
H8	0.009	0.762	2.153
H9	0.002	-1.707	2.151
H10	0.002	-2.970	0.000
H11	0.002	-1.707	-2.151
H12	0.009	0.762	-2.153
H13	-0.273	2.791	-0.839
H14	-0.273	2.791	0.839

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4062	2.4314	2.8236	2.4314	1.4062	1.3990	2.1604	3.4097	3.9090	3.4097	2.1604	2.0520	2.0520
C2	1.4062		1.3949	2.4286	2.7874	2.4187	2.4373	1.0875	2.1459	3.4129	3.8740	3.4056	3.2980	2.6108
C3	2.4314	1.3949		1.3983	2.4078	2.7874	3.7114	2.1556	1.0866	2.1626	3.3966	3.8749	4.4687	3.9908
C4	2.8236	2.4286	1.3983		1.3983	2.4286	4.2218	3.4117	2.1578	1.0854	2.1578	3.4117	4.7585	4.7585
C5	2.4314	2.7874	2.4078	1.3983		1.3949	3.7114	3.8749	3.3966	2.1626	1.0866	2.1556	3.9908	4.4687
C6	1.4062	2.4187	2.7874	2.4286	1.3949		2.4373	3.4056	3.8740	3.4129	2.1459	1.0875	2.6108	3.2980
N7	1.3990	2.4373	3.7114	4.2218	3.7114	2.4373		2.6681	4.5804	5.3071	4.5804	2.6681	1.0108	1.0108
H8	2.1604	1.0875	2.1556	3.4117	3.8749	3.4056	2.6681		2.4689	4.3084	4.9615	4.3062	3.6266	2.4337
H9	3.4097	2.1459	1.0866	2.1578	3.3966	3.8740	4.5804	2.4689		2.4939	4.3010	4.9615	5.4082	4.6934
H10	3.9090	3.4129	2.1626	1.0854	2.1626	3.4129	5.3071	4.3084	2.4939		2.4939	4.3084	5.8284	5.8284
H11	3.4097	3.8740	3.3966	2.1578	1.0866	2.1459	4.5804	4.9615	4.3010	2.4939		2.4689	4.6934	5.4082
H12	2.1604	3.4056	3.8749	3.4117	2.1556	1.0875	2.6681	4.3062	4.9615	4.3084	2.4689		2.4337	3.6266
H13	2.0520	3.2980	4.4687	4.7585	3.9908	2.6108	1.0108	3.6266	5.4082	5.8284	4.6934	2.4337		1.6788
H14	2.0520	2.6108	3.9908	4.7585	4.4687	3.2980	1.0108	2.4337	4.6934	5.8284	5.4082	3.6266	1.6788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.458	C1	C2	H8	119.519
C1	C6	C5	120.458	C1	C6	H12	119.519
C1	N7	H13	115.821	C1	N7	H14	115.821
C2	C1	C6	118.635	C2	C1	N7	120.652
C2	C3	C4	120.795	C2	C3	H9	119.183
C3	C2	H8	120.023	C3	C4	C5	118.859
C3	C4	H10	120.571	C4	C3	H9	120.021
C4	C5	C6	120.795	C4	C5	H11	120.021
C5	C4	H10	120.571	C5	C6	H12	120.023
C6	C1	N7	120.652	C6	C5	H11	119.183
H13	N7	H14	112.298

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYP/6-31+G**

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	-0.171	0.423
2	C	0.060	-0.272
3	C	-0.205	-0.141
4	C	-0.093	-0.106
5	C	-0.205	-0.141
6	C	0.060	-0.272
7	N	-0.588	-0.864
8	H	0.105	0.154
9	H	0.121	0.127
10	H	0.118	0.102
11	H	0.121	0.127
12	H	0.105	0.154
13	H	0.285	0.354
14	H	0.285	0.354

	x	y	z	Total
	-0.984	1.304	0.000	1.634
CHELPG
AIM
ESP

	x	y	z
x	7.051	0.005	0.000
y	0.005	15.104	0.000
z	0.000	0.000	12.629

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)