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	-436.326441
Energy at 298.15K	-436.333565
HF Energy	-436.326441
Nuclear repulsion energy	413.266599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3115	5.50
2	A₁	3240	3093	6.69
3	A₁	3219	3073	0.63
4	A₁	1662	1587	4.08
5	A₁	1521	1453	7.49
6	A₁	1440	1375	303.10
7	A₁	1201	1147	0.35
8	A₁	1142	1090	38.05
9	A₁	1053	1006	7.22
10	A₁	1021	975	0.14
11	A₁	877	837	33.65
12	A₁	699	668	10.56
13	A₁	402	384	1.33
14	A₂	1004	958	0.00
15	A₂	861	823	0.00
16	A₂	417	398	0.00
17	A₂	59	57	0.00
18	B₁	1020	973	0.07
19	B₁	965	921	3.75
20	B₁	809	773	14.70
21	B₁	723	691	86.51
22	B₁	682	651	9.76
23	B₁	444	424	0.87
24	B₁	172	164	0.84
25	B₂	3262	3114	0.81
26	B₂	3231	3085	8.37
27	B₂	1705	1628	157.06
28	B₂	1656	1581	135.06
29	B₂	1501	1433	1.15
30	B₂	1402	1339	13.31
31	B₂	1334	1273	0.18
32	B₂	1187	1133	0.54
33	B₂	1106	1056	10.06
34	B₂	622	594	0.03
35	B₂	534	510	1.10
36	B₂	258	247	1.00

Atom	y (Å)	z (Å)
C1	0.000	0.252
C2	1.217	-0.416
C3	1.209	-1.806
C4	0.000	-2.501
C5	-1.209	-1.806
C6	-1.217	-0.416
N7	0.000	1.718
O8	-1.094	2.257
O9	1.094	2.257
H10	2.141	0.150
H11	2.151	-2.345
H12	0.000	-3.586
H13	-2.151	-2.345
H14	-2.141	0.150

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3879	2.3865	2.7524	2.3865	1.3879	1.4661	2.2842	2.2842	2.1434	3.3717	3.8380	3.3717	2.1434
C2	1.3879		1.3899	2.4139	2.7958	2.4334	2.4563	3.5331	2.6759	1.0837	2.1433	3.3958	3.8808	3.4050
C3	2.3865	1.3899		1.3946	2.4182	2.7958	3.7253	4.6701	4.0646	2.1664	1.0850	2.1522	3.4027	3.8791
C4	2.7524	2.4139	1.3946		1.3946	2.4139	4.2186	4.8819	4.8819	3.4073	2.1562	1.0855	2.1562	3.4073
C5	2.3865	2.7958	2.4182	1.3946		1.3899	3.7253	4.0646	4.6701	3.8791	3.4027	2.1522	1.0850	2.1664
C6	1.3879	2.4334	2.7958	2.4139	1.3899		2.4563	2.6759	3.5331	3.4050	3.8808	3.3958	2.1433	1.0837
N7	1.4661	2.4563	3.7253	4.2186	3.7253	2.4563		1.2193	1.2193	2.6537	4.5970	5.3041	4.5970	2.6537
O8	2.2842	3.5331	4.6701	4.8819	4.0646	2.6759	1.2193		2.1872	3.8604	5.6307	5.9448	4.7220	2.3531
O9	2.2842	2.6759	4.0646	4.8819	4.6701	3.5331	1.2193	2.1872		2.3531	4.7220	5.9448	5.6307	3.8604
H10	2.1434	1.0837	2.1664	3.4073	3.8791	3.4050	2.6537	3.8604	2.3531		2.4950	4.3061	4.9641	4.2819
H11	3.3717	2.1433	1.0850	2.1562	3.4027	3.8808	4.5970	5.6307	4.7220	2.4950		2.4830	4.3012	4.9641
H12	3.8380	3.3958	2.1522	1.0855	2.1522	3.3958	5.3041	5.9448	5.9448	4.3061	2.4830		2.4830	4.3061
H13	3.3717	3.8808	3.4027	2.1562	1.0850	2.1433	4.5970	4.7220	5.6307	4.9641	4.3012	2.4830		2.4950
H14	2.1434	3.4050	3.8791	3.4073	2.1664	1.0837	2.6537	2.3531	3.8604	4.2819	4.9641	4.3061	2.4950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.441	C1	C2	H10	119.769
C1	C6	C5	118.441	C1	C6	H14	119.769
C1	N7	O8	116.248	C1	N7	O9	116.248
C2	C1	C6	122.490	C2	C1	N7	118.755
C2	C3	C4	120.200	C2	C3	H11	119.490
C3	C2	H10	121.790	C3	C4	C5	120.227
C3	C4	H12	119.887	C4	C3	H11	120.309
C4	C5	C6	120.200	C4	C5	H13	120.309
C5	C4	H12	119.887	C5	C6	H14	121.790
C6	C1	N7	118.755	C6	C5	H13	119.490
O8	N7	O9	127.505

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: HSEh1PBE/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
1	C	-0.633
2	C	0.254
3	C	-0.261
4	C	0.004
5	C	-0.261
6	C	0.254
7	N	-0.106
8	O	-0.078
9	O	-0.078
10	H	0.197
11	H	0.171
12	H	0.168
13	H	0.171
14	H	0.197

<r²>	312.491
(<r²>)^1/2	17.677

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)