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	-434.175232
Energy at 298.15K	-434.182814
HF Energy	-434.175232
Nuclear repulsion energy	417.175359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3439	3090	2.45
2	A₁	3398	3053	16.69
3	A₁	3372	3030	1.57
4	A₁	1795	1612	7.20
5	A₁	1662	1493	12.60
6	A₁	1640	1474	314.95
7	A₁	1299	1167	4.68
8	A₁	1241	1115	19.04
9	A₁	1124	1010	2.99
10	A₁	1094	983	0.18
11	A₁	963	865	41.39
12	A₁	755	678	19.60
13	A₁	435	391	3.87
14	A₂	1119	1005	0.00
15	A₂	957	860	0.00
16	A₂	458	411	0.00
17	A₂	56	50	0.00
18	B₁	1141	1025	0.03
19	B₁	1084	974	3.57
20	B₁	904	812	2.27
21	B₁	810	728	106.47
22	B₁	745	669	12.20
23	B₁	489	439	0.09
24	B₁	192	172	1.89
25	B₂	3439	3090	0.17
26	B₂	3388	3044	15.48
27	B₂	1868	1678	387.61
28	B₂	1785	1604	114.19
29	B₂	1623	1458	0.63
30	B₂	1465	1316	0.02
31	B₂	1356	1219	15.80
32	B₂	1234	1109	19.08
33	B₂	1184	1064	0.69
34	B₂	671	603	0.16
35	B₂	572	514	2.35
36	B₂	285	256	1.75

Atom	y (Å)	z (Å)
C1	0.000	0.247
C2	1.212	-0.420
C3	1.204	-1.803
C4	0.000	-2.492
C5	-1.204	-1.803
C6	-1.212	-0.420
N7	0.000	1.706
O8	-1.057	2.261
O9	1.057	2.261
H10	2.128	0.134
H11	2.134	-2.340
H12	0.000	-3.567
H13	-2.134	-2.340
H14	-2.128	0.134

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3832	2.3777	2.7390	2.3777	1.3832	1.4588	2.2742	2.2742	2.1313	3.3540	3.8140	3.3540	2.1313
C2	1.3832		1.3833	2.4000	2.7834	2.4233	2.4471	3.5120	2.6854	1.0709	2.1303	3.3719	3.8576	3.3855
C3	2.3777	1.3833		1.3867	2.4073	2.7834	3.7100	4.6506	4.0668	2.1464	1.0742	2.1351	3.3806	3.8541
C4	2.7390	2.4000	1.3867		1.3867	2.4000	4.1978	4.8688	4.8688	3.3798	2.1394	1.0750	2.1394	3.3798
C5	2.3777	2.7834	2.4073	1.3867		1.3833	3.7100	4.0668	4.6506	3.8541	3.3806	2.1351	1.0742	2.1464
C6	1.3832	2.4233	2.7834	2.4000	1.3833		2.4471	2.6854	3.5120	3.3855	3.8576	3.3719	2.1303	1.0709
N7	1.4588	2.4471	3.7100	4.1978	3.7100	2.4471		1.1938	1.1938	2.6461	4.5746	5.2728	4.5746	2.6461
O8	2.2742	3.5120	4.6506	4.8688	4.0668	2.6854	1.1938		2.1140	3.8303	5.5994	5.9227	4.7255	2.3817
O9	2.2742	2.6854	4.0668	4.8688	4.6506	3.5120	1.1938	2.1140		2.3817	4.7255	5.9227	5.5994	3.8303
H10	2.1313	1.0709	2.1464	3.3798	3.8541	3.3855	2.6461	3.8303	2.3817		2.4740	4.2688	4.9283	4.2566
H11	3.3540	2.1303	1.0742	2.1394	3.3806	3.8576	4.5746	5.5994	4.7255	2.4740		2.4614	4.2681	4.9283
H12	3.8140	3.3719	2.1351	1.0750	2.1351	3.3719	5.2728	5.9227	5.9227	4.2688	2.4614		2.4614	4.2688
H13	3.3540	3.8576	3.3806	2.1394	1.0742	2.1303	4.5746	4.7255	5.5994	4.9283	4.2681	2.4614		2.4740
H14	2.1313	3.3855	3.8541	3.3798	2.1464	1.0709	2.6461	2.3817	3.8303	4.2566	4.9283	4.2688	2.4740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.512	C1	C2	H10	120.021
C1	C6	C5	118.512	C1	C6	H14	120.021
C1	N7	O8	117.696	C1	N7	O9	117.696
C2	C1	C6	122.315	C2	C1	N7	118.843
C2	C3	C4	120.099	C2	C3	H11	119.660
C3	C2	H10	121.467	C3	C4	C5	120.463
C3	C4	H12	119.769	C4	C3	H11	120.241
C4	C5	C6	120.099	C4	C5	H13	120.241
C5	C4	H12	119.769	C5	C6	H14	121.467
C6	C1	N7	118.843	C6	C5	H13	119.660
O8	N7	O9	124.609

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: HF/6-31G*

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	0.153
2	C	-0.170
3	C	-0.217
4	C	-0.172
5	C	-0.217
6	C	-0.170
7	N	0.521
8	O	-0.470
9	O	-0.470
10	H	0.272
11	H	0.223
12	H	0.222
13	H	0.223
14	H	0.272

	x	y	z
x	3.853	0.000	0.000
y	0.000	12.231	0.002
z	0.000	0.002	13.338

<r²>	308.054
(<r²>)^1/2	17.551

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)