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	-361.421807
Energy at 298.15K
HF Energy	-361.421807
Nuclear repulsion energy	325.235076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3123	4.56
2	A'	3241	3115	8.66
3	A'	3230	3104	8.05
4	A'	3223	3098	3.44
5	A'	3212	3088	0.55
6	A'	1710	1644	63.23
7	A'	1682	1617	1.14
8	A'	1645	1581	135.55
9	A'	1507	1448	4.72
10	A'	1495	1437	20.08
11	A'	1411	1356	13.01
12	A'	1319	1268	5.99
13	A'	1199	1153	45.90
14	A'	1173	1128	1.41
15	A'	1141	1097	90.17
16	A'	1095	1052	7.75
17	A'	1047	1006	5.97
18	A'	1016	977	0.30
19	A'	842	809	31.90
20	A'	681	654	8.00
21	A'	613	589	0.03
22	A'	446	429	0.75
23	A'	257	247	2.34
24	A"	1032	992	0.15
25	A"	1017	978	0.01
26	A"	978	940	3.23
27	A"	878	844	0.00
28	A"	788	757	40.35
29	A"	704	677	22.64
30	A"	478	460	2.06
31	A"	419	403	0.00
32	A"	249	239	0.11
33	A"	117	112	0.13

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.050	-0.322
C3	-0.759	-1.676
C4	0.570	-2.104
C5	1.613	-1.183
C6	1.326	0.176
N7	-0.193	2.024
O8	-1.345	2.378
H9	-2.070	0.058
H10	-1.566	-2.407
H11	0.791	-3.172
H12	2.647	-1.527
H13	2.108	0.934

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3950	2.3958	2.7608	2.4025	1.3909	1.4399	2.2318	2.1392	3.3878	3.8505	3.3935	2.1353
C2	1.3950		1.3847	2.4089	2.7991	2.4273	2.4969	2.7156	1.0886	2.1485	3.3926	3.8880	3.3989
C3	2.3958	1.3847		1.3970	2.4231	2.7886	3.7423	4.0954	2.1732	1.0894	2.1542	3.4089	3.8773
C4	2.7608	2.4089	1.3970		1.3915	2.4025	4.1981	4.8743	3.4128	2.1580	1.0897	2.1549	3.4056
C5	2.4025	2.7991	2.4231	1.3915		1.3897	3.6808	4.6297	3.8870	3.4071	2.1518	1.0889	2.1745
C6	1.3909	2.4273	2.7886	2.4025	1.3897		2.3917	3.4613	3.3981	3.8779	3.3904	2.1556	1.0894
N7	1.4399	2.4969	3.7423	4.1981	3.6808	2.3917		1.2051	2.7181	4.6387	5.2877	4.5468	2.5466
O8	2.2318	2.7156	4.0954	4.8743	4.6297	3.4613	1.2051		2.4307	4.7900	5.9462	5.5841	3.7432
H9	2.1392	1.0886	2.1732	3.4128	3.8870	3.3981	2.7181	2.4307		2.5159	4.3143	4.9759	4.2696
H10	3.3878	2.1485	1.0894	2.1580	3.4071	3.8779	4.6387	4.7900	2.5159		2.4778	4.3037	4.9667
H11	3.8505	3.3926	2.1542	1.0897	2.1518	3.3904	5.2877	5.9462	4.3143	2.4778		2.4795	4.3120
H12	3.3935	3.8880	3.4089	2.1549	1.0889	2.1556	4.5468	5.5841	4.9759	4.3037	2.4795		2.5195
H13	2.1353	3.3989	3.8773	3.4056	2.1745	1.0894	2.5466	3.7432	4.2696	4.9667	4.3120	2.5195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.066	C1	C2	H9	118.417
C1	C6	C5	119.542	C1	C6	H13	118.327
C1	N7	O8	114.797	C2	C1	C6	121.218
C2	C1	N7	123.472	C2	C3	C4	119.995
C2	C3	H10	120.079	C3	C2	H9	122.517
C3	C4	C5	120.674	C3	C4	H11	119.542
C4	C3	H10	119.926	C4	C5	C6	119.505
C4	C5	H12	120.136	C5	C4	H11	119.784
C5	C6	H13	122.132	C6	C1	N7	115.311
C6	C5	H12	120.359

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B1B95/cc-pVDZ

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	-0.051
2	C	0.081
3	C	0.022
4	C	0.027
5	C	0.024
6	C	0.074
7	N	-0.023
8	O	-0.176
9	H	0.006
10	H	0.005
11	H	0.005
12	H	0.004
13	H	0.001

	x	y	z	Total
	1.077	-3.249	0.000	3.423
CHELPG
AIM
ESP

	x	y	z
x	12.450	-1.570	0.000
y	-1.570	14.649	0.000
z	0.000	0.000	4.170

<r²>	247.759
(<r²>)^1/2	15.740

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)