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	-287.518592
Energy at 298.15K	-287.526644
Nuclear repulsion energy	271.900337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3450	16.41
2	A'	3212	3088	12.95
3	A'	3188	3065	3.10
4	A'	3170	3048	17.01
5	A'	1671	1606	136.99
6	A'	1648	1585	11.79
7	A'	1537	1478	61.52
8	A'	1320	1269	44.93
9	A'	1198	1152	7.36
10	A'	1055	1014	2.41
11	A'	1005	967	0.42
12	A'	976	938	0.37
13	A'	887	853	10.16
14	A'	835	803	2.26
15	A'	772	742	58.04
16	A'	711	683	15.11
17	A'	608	585	265.87
18	A'	532	511	2.24
19	A'	508	489	61.34
20	A'	223	215	4.77
21	A"	3692	3549	13.70
22	A"	3193	3070	34.71
23	A"	3172	3049	3.53
24	A"	1639	1576	4.66
25	A"	1501	1443	2.45
26	A"	1374	1321	8.53
27	A"	1353	1300	0.00
28	A"	1175	1129	1.25
29	A"	1137	1093	3.73
30	A"	1070	1029	2.43
31	A"	948	912	0.00
32	A"	835	803	0.08
33	A"	627	603	0.27
34	A"	415	399	0.22
35	A"	381	366	0.07
36	A"	302	290	18.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.937	0.000
C2	0.003	0.221	1.203
C3	0.003	-1.167	1.198
C4	0.003	-1.875	0.000
C5	0.003	-1.167	-1.198
C6	0.003	0.221	-1.203
N7	0.065	2.328	0.000
H8	0.006	0.762	2.146
H9	0.001	-1.700	2.144
H10	0.002	-2.960	0.000
H11	0.001	-1.700	-2.144
H12	0.006	0.762	-2.146
H13	-0.298	2.766	-0.833
H14	-0.298	2.766	0.833

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4006	2.4217	2.8127	2.4217	1.4006	1.3921	2.1533	3.3994	3.8974	3.3994	2.1533	2.0321	2.0321
C2	1.4006		1.3881	2.4171	2.7738	2.4069	2.4275	1.0871	2.1392	3.4009	3.8599	3.3930	3.2736	2.5896
C3	2.4217	1.3881		1.3916	2.3960	2.7738	3.6955	2.1498	1.0862	2.1562	3.3847	3.8608	4.4371	3.9617
C4	2.8127	2.4171	1.3916		1.3916	2.4171	4.2039	3.4003	2.1516	1.0847	2.1516	3.4003	4.7252	4.7252
C5	2.4217	2.7738	2.3960	1.3916		1.3881	3.6955	3.8608	3.3847	2.1562	1.0862	2.1498	3.9617	4.4371
C6	1.4006	2.4069	2.7738	2.4171	1.3881		2.4275	3.3930	3.8599	3.4009	2.1392	1.0871	2.5896	3.2736
N7	1.3921	2.4275	3.6955	4.2039	3.6955	2.4275		2.6574	4.5640	5.2885	4.5640	2.6574	1.0087	1.0087
H8	2.1533	1.0871	2.1498	3.4003	3.8608	3.3930	2.6574		2.4624	4.2965	4.9470	4.2923	3.6034	2.4150
H9	3.3994	2.1392	1.0862	2.1516	3.3847	3.8599	4.5640	2.4624		2.4871	4.2889	4.9470	5.3762	4.6644
H10	3.8974	3.4009	2.1562	1.0847	2.1562	3.4009	5.2885	4.2965	2.4871		2.4871	4.2965	5.7941	5.7941
H11	3.3994	3.8599	3.3847	2.1516	1.0862	2.1392	4.5640	4.9470	4.2889	2.4871		2.4624	4.6644	5.3762
H12	2.1533	3.3930	3.8608	3.4003	2.1498	1.0871	2.6574	4.2923	4.9470	4.2965	2.4624		2.4150	3.6034
H13	2.0321	3.2736	4.4371	4.7252	3.9617	2.5896	1.0087	3.6034	5.3762	5.7941	4.6644	2.4150		1.6663
H14	2.0321	2.5896	3.9617	4.7252	4.4371	3.2736	1.0087	2.4150	4.6644	5.7941	5.3762	3.6034	1.6663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.545	C1	C2	H8	119.366
C1	C6	C5	120.545	C1	C6	H12	119.366
C1	N7	H13	114.716	C1	N7	H14	114.716
C2	C1	C6	118.460	C2	C1	N7	120.739
C2	C3	C4	120.809	C2	C3	H9	119.160
C3	C2	H8	120.088	C3	C4	C5	118.831
C3	C4	H10	120.584	C4	C3	H9	120.031
C4	C5	C6	120.809	C4	C5	H11	120.031
C5	C4	H10	120.584	C5	C6	H12	120.088
C6	C1	N7	120.739	C6	C5	H11	119.160
H13	N7	H14	111.375

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.352
2	C	-0.213
3	C	-0.109
4	C	-0.170
5	C	-0.109
6	C	-0.213
7	N	-0.643
8	H	0.109
9	H	0.119
10	H	0.117
11	H	0.119
12	H	0.109
13	H	0.266
14	H	0.266

	x	y	z	Total
	-1.010	1.334	0.000	1.674
CHELPG
AIM
ESP

	x	y	z
x	4.538	-0.105	0.000
y	-0.105	13.847	0.000
z	0.000	0.000	11.544

<r²>	190.744
(<r²>)^1/2	13.811

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)