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	-250.621981
Energy at 298.15K	-250.631265
HF Energy	-250.621981
Nuclear repulsion energy	226.638920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	3026	49.69
2	A₁	2995	2952	17.03
3	A₁	2273	2240	10.51
4	A₁	1497	1475	11.84
5	A₁	1408	1388	1.10
6	A₁	1245	1227	14.26
7	A₁	864	851	1.13
8	A₁	678	668	0.86
9	A₁	373	368	0.52
10	A₂	3073	3028	0.00
11	A₂	1452	1431	0.00
12	A₂	956	942	0.00
13	A₂	204	202	0.00
14	E	3077	3032	34.24
14	E	3077	3032	34.25
15	E	3065	3021	4.08
15	E	3065	3021	4.08
16	E	2989	2946	20.43
16	E	2989	2946	20.42
17	E	1477	1456	8.05
17	E	1477	1456	8.06
18	E	1463	1442	0.45
18	E	1463	1442	0.45
19	E	1374	1354	5.38
19	E	1374	1354	5.37
20	E	1200	1183	6.06
20	E	1200	1183	6.05
21	E	1034	1019	0.25
21	E	1034	1019	0.25
22	E	917	904	0.53
22	E	917	904	0.53
23	E	575	567	0.07
23	E	575	567	0.07
24	E	354	349	0.20
24	E	354	349	0.20
25	E	266	262	0.12
25	E	266	262	0.12
26	E	178	175	3.32
26	E	178	175	3.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.278
C2	0.000	0.000	1.194
C3	0.000	1.464	-0.771
C4	1.268	-0.732	-0.771
C5	-1.268	-0.732	-0.771
N6	0.000	0.000	2.355
H7	0.000	1.475	-1.867
H8	1.277	-0.738	-1.867
H9	-1.277	-0.738	-1.867
H10	-0.888	1.997	-0.417
H11	0.888	1.997	-0.417
H12	2.173	-0.229	-0.417
H13	1.285	-1.767	-0.417
H14	-1.285	-1.767	-0.417
H15	-2.173	-0.229	-0.417

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4716	1.5453	1.5453	1.5453	2.6327	2.1683	2.1683	2.1683	2.1896	2.1896	2.1896	2.1896	2.1896	2.1896
C2	1.4716		2.4509	2.4509	2.4509	1.1611	3.3978	3.3978	3.3978	2.7148	2.7148	2.7148	2.7148	2.7148	2.7148
C3	1.5453	2.4509		2.5362	2.5362	3.4524	1.0956	2.7713	2.7713	1.0943	1.0943	2.7777	3.4958	3.4958	2.7777
C4	1.5453	2.4509	2.5362		2.5362	3.4524	2.7713	1.0956	2.7713	3.4958	2.7777	1.0943	1.0943	2.7777	3.4958
C5	1.5453	2.4509	2.5362	2.5362		3.4524	2.7713	2.7713	1.0956	2.7777	3.4958	3.4958	2.7777	1.0943	1.0943
N6	2.6327	1.1611	3.4524	3.4524	3.4524		4.4723	4.4723	4.4723	3.5298	3.5298	3.5298	3.5298	3.5298	3.5298
H7	2.1683	3.3978	1.0956	2.7713	2.7713	4.4723		2.5548	2.5548	1.7784	1.7784	3.1191	3.7771	3.7771	3.1191
H8	2.1683	3.3978	2.7713	1.0956	2.7713	4.4723	2.5548		2.5548	3.7771	3.1191	1.7784	1.7784	3.1191	3.7771
H9	2.1683	3.3978	2.7713	2.7713	1.0956	4.4723	2.5548	2.5548		3.1191	3.7771	3.7771	3.1191	1.7784	1.7784
H10	2.1896	2.7148	1.0943	3.4958	2.7777	3.5298	1.7784	3.7771	3.1191		1.7761	3.7848	4.3462	3.7848	2.5700
H11	2.1896	2.7148	1.0943	2.7777	3.4958	3.5298	1.7784	3.1191	3.7771	1.7761		2.5700	3.7848	4.3462	3.7848
H12	2.1896	2.7148	2.7777	1.0943	3.4958	3.5298	3.1191	1.7784	3.7771	3.7848	2.5700		1.7761	3.7848	4.3462
H13	2.1896	2.7148	3.4958	1.0943	2.7777	3.5298	3.7771	1.7784	3.1191	4.3462	3.7848	1.7761		2.5700	3.7848
H14	2.1896	2.7148	3.4958	2.7777	1.0943	3.5298	3.7771	3.1191	1.7784	3.7848	4.3462	3.7848	2.5700		1.7761
H15	2.1896	2.7148	2.7777	3.4958	1.0943	3.5298	3.1191	3.7771	1.7784	2.5700	3.7848	4.3462	3.7848	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.196
C1	C3	H10	110.941	C1	C3	H11	110.941
C1	C4	H8	109.196	C1	C4	H12	110.941
C1	C4	H13	110.941	C1	C5	H9	109.196
C1	C5	H14	110.941	C1	C5	H15	110.941
C2	C1	C3	108.634	C2	C1	C4	108.634
C2	C1	C5	108.634	C3	C1	C4	110.295
C3	C1	C5	110.295	C4	C1	C5	110.295
H7	C3	H10	108.603	H7	C3	H11	108.603
H8	C4	H12	108.603	H8	C4	H13	108.603
H9	C5	H14	108.603	H9	C5	H15	108.603
H10	C3	H11	108.493	H12	C4	H13	108.493
H14	C5	H15	108.493

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: B97D3/TZVP

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	0.058
2	C	-0.087
3	C	-0.350
4	C	-0.350
5	C	-0.350
6	N	-0.084
7	H	0.126
8	H	0.126
9	H	0.126
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.131
14	H	0.131
15	H	0.131

	x	y	z
x	8.714	0.000	0.000
y	0.000	8.715	-0.000
z	0.000	-0.000	10.925

<r²>	169.151
(<r²>)^1/2	13.006

All results from a given calculation for C5H9N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)