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	-361.437054
Energy at 298.15K
HF Energy	-361.437054
Nuclear repulsion energy	325.507882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3245	5.78
2	A'	3237	3237	6.49
3	A'	3228	3228	9.14
4	A'	3221	3221	6.89
5	A'	3206	3206	0.71
6	A'	1707	1707	77.00
7	A'	1672	1672	1.34
8	A'	1641	1641	112.34
9	A'	1518	1518	4.33
10	A'	1501	1501	18.27
11	A'	1358	1358	14.09
12	A'	1342	1342	5.15
13	A'	1211	1211	22.47
14	A'	1192	1192	3.00
15	A'	1154	1154	115.65
16	A'	1107	1107	5.60
17	A'	1049	1049	3.40
18	A'	1023	1023	0.43
19	A'	844	844	31.07
20	A'	688	688	8.40
21	A'	625	625	0.03
22	A'	452	452	0.91
23	A'	263	263	2.13
24	A"	1028	1028	0.39
25	A"	1007	1007	0.20
26	A"	976	976	4.62
27	A"	886	886	0.08
28	A"	791	791	41.43
29	A"	709	709	23.68
30	A"	483	483	1.27
31	A"	423	423	0.02
32	A"	247	247	0.33
33	A"	107	107	0.06

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.048	-0.324
C3	-0.754	-1.676
C4	0.575	-2.101
C5	1.615	-1.179
C6	1.326	0.179
N7	-0.199	2.023
O8	-1.352	2.374
H9	-2.066	0.047
H10	-1.555	-2.407
H11	0.797	-3.163
H12	2.644	-1.518
H13	2.106	0.932

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3933	2.3920	2.7558	2.3980	1.3890	1.4431	2.2348	2.1373	3.3798	3.8405	3.3843	2.1331
C2	1.3933		1.3834	2.4066	2.7964	2.4263	2.4964	2.7148	1.0836	2.1436	3.3855	3.8804	3.3950
C3	2.3920	1.3834		1.3955	2.4203	2.7868	3.7408	4.0935	2.1655	1.0841	2.1486	3.4019	3.8705
C4	2.7558	2.4066	1.3955		1.3896	2.4005	4.1964	4.8719	3.4043	2.1516	1.0848	2.1496	3.3974
C5	2.3980	2.7964	2.4203	1.3896		1.3884	3.6801	4.6282	3.8795	3.3989	2.1459	1.0840	2.1671
C6	1.3890	2.4263	2.7868	2.4005	1.3884		2.3927	3.4618	3.3942	3.8708	3.3835	2.1493	1.0844
N7	1.4431	2.4964	3.7408	4.1964	3.6801	2.3927		1.2051	2.7191	4.6332	5.2809	4.5415	2.5503
O8	2.2348	2.7148	4.0935	4.8719	4.6282	3.4618	1.2051		2.4340	4.7849	5.9388	5.5780	3.7465
H9	2.1373	1.0836	2.1655	3.4043	3.8795	3.3942	2.7191	2.4340		2.5066	4.3010	4.9634	4.2651
H10	3.3798	2.1436	1.0841	2.1516	3.3989	3.8708	4.6332	4.7849	2.5066		2.4700	4.2918	4.9547
H11	3.8405	3.3855	2.1486	1.0848	2.1459	3.3835	5.2809	5.9388	4.3010	2.4700		2.4733	4.2988
H12	3.3843	3.8804	3.4019	2.1496	1.0840	2.1493	4.5415	5.5780	4.9634	4.2918	2.4733		2.5083
H13	2.1331	3.3950	3.8705	3.3974	2.1671	1.0844	2.5503	3.7465	4.2651	4.9547	4.2988	2.5083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.960	C1	C2	H9	118.755
C1	C6	C5	119.401	C1	C6	H13	118.662
C1	N7	O8	114.813	C2	C1	C6	121.392
C2	C1	N7	123.309	C2	C3	C4	119.999
C2	C3	H10	120.135	C3	C2	H9	122.285
C3	C4	C5	120.692	C3	C4	H11	119.535
C4	C3	H10	119.866	C4	C5	C6	119.555
C4	C5	H12	120.185	C5	C4	H11	119.773
C5	C6	H13	121.937	C6	C1	N7	115.299
C6	C5	H12	120.260

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: wB97X-D/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	0.294
2	C	-0.192
3	C	-0.129
4	C	-0.127
5	C	-0.134
6	C	-0.167
7	N	-0.045
8	O	-0.241
9	H	0.158
10	H	0.143
11	H	0.143
12	H	0.143
13	H	0.152

	x	y	z	Total
	1.060	-3.281	0.000	3.448
CHELPG
AIM
ESP

	x	y	z
x	12.233	-1.548	0.000
y	-1.548	14.579	0.000
z	0.000	0.000	4.631

<r²>	247.114
(<r²>)^1/2	15.720

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)