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	-361.238919
Energy at 298.15K
HF Energy	-361.238919
Nuclear repulsion energy	326.103279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3217	8.03
2	A'	3214	3214	4.85
3	A'	3204	3204	3.97
4	A'	3197	3197	4.43
5	A'	3185	3185	0.33
6	A'	1687	1687	63.24
7	A'	1659	1659	2.17
8	A'	1622	1622	163.48
9	A'	1506	1506	6.99
10	A'	1492	1492	24.57
11	A'	1386	1386	14.81
12	A'	1332	1332	6.86
13	A'	1201	1201	28.74
14	A'	1181	1181	1.49
15	A'	1137	1137	140.09
16	A'	1099	1099	5.96
17	A'	1044	1044	4.64
18	A'	987	987	0.52
19	A'	835	835	33.43
20	A'	683	683	8.73
21	A'	617	617	0.09
22	A'	450	450	0.99
23	A'	258	258	1.90
24	A"	1027	1027	0.01
25	A"	1014	1014	0.01
26	A"	968	968	4.17
27	A"	869	869	0.01
28	A"	777	777	66.63
29	A"	681	681	17.82
30	A"	471	471	2.58
31	A"	418	418	0.00
32	A"	248	248	0.28
33	A"	111	111	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.051	-0.320
C3	-0.761	-1.670
C4	0.564	-2.100
C5	1.606	-1.184
C6	1.323	0.173
N7	-0.188	2.014
O8	-1.332	2.383
H9	-2.069	0.051
H10	-1.564	-2.397
H11	0.782	-3.162
H12	2.633	-1.528
H13	2.105	0.922

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3923	2.3872	2.7517	2.3947	1.3881	1.4339	2.2313	2.1384	3.3746	3.8354	3.3803	2.1310
C2	1.3923		1.3802	2.4038	2.7935	2.4247	2.4892	2.7179	1.0829	2.1397	3.3816	3.8765	3.3922
C3	2.3872	1.3802		1.3937	2.4163	2.7819	3.7285	4.0928	2.1605	1.0834	2.1467	3.3969	3.8649
C4	2.7517	2.4038	1.3937		1.3873	2.3964	4.1830	4.8679	3.3997	2.1487	1.0836	2.1463	3.3931
C5	2.3947	2.7935	2.4163	1.3873		1.3857	3.6668	4.6207	3.8759	3.3939	2.1428	1.0830	2.1648
C6	1.3881	2.4247	2.7819	2.3964	1.3857		2.3821	3.4545	3.3937	3.8652	3.3783	2.1461	1.0836
N7	1.4339	2.4892	3.7285	4.1830	3.6668	2.3821		1.2019	2.7192	4.6216	5.2665	4.5277	2.5398
O8	2.2313	2.7179	4.0928	4.8679	4.6207	3.4545	1.2019		2.4461	4.7863	5.9343	5.5686	3.7346
H9	2.1384	1.0829	2.1605	3.3997	3.8759	3.3937	2.7192	2.4461		2.4995	4.2948	4.9589	4.2639
H10	3.3746	2.1397	1.0834	2.1487	3.3939	3.8652	4.6216	4.7863	2.4995		2.4672	4.2857	4.9483
H11	3.8354	3.3816	2.1467	1.0836	2.1428	3.3783	5.2665	5.9343	4.2948	2.4672		2.4692	4.2935
H12	3.3803	3.8765	3.3969	2.1463	1.0830	2.1461	4.5277	5.5686	4.9589	4.2857	2.4692		2.5061
H13	2.1310	3.3922	3.8649	3.3931	2.1648	1.0836	2.5398	3.7346	4.2639	4.9483	4.2935	2.5061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.865	C1	C2	H9	118.995
C1	C6	C5	119.388	C1	C6	H13	118.596
C1	N7	O8	115.385	C2	C1	C6	121.399
C2	C1	N7	123.458	C2	C3	C4	120.118
C2	C3	H10	120.087	C3	C2	H9	122.140
C3	C4	C5	120.647	C3	C4	H11	119.589
C4	C3	H10	119.795	C4	C5	C6	119.583
C4	C5	H12	120.147	C5	C4	H11	119.763
C5	C6	H13	122.016	C6	C1	N7	115.144
C6	C5	H12	120.270

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	0.591
2	C	-0.063
3	C	0.131
4	C	-0.198
5	C	0.066
6	C	-0.321
7	N	-0.469
8	O	-0.316
9	H	0.136
10	H	0.106
11	H	0.104
12	H	0.107
13	H	0.127

	x	y	z	Total
	1.107	-3.583	0.000	3.750
CHELPG
AIM
ESP

	x	y	z
x	13.538	-1.662	0.000
y	-1.662	16.448	0.000
z	0.000	0.000	6.988

<r²>	247.185
(<r²>)^1/2	15.722

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)