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	-249.269761
Energy at 298.15K	-249.279422
Nuclear repulsion energy	227.082613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3017	32.39
2	A₁	3079	2939	9.30
3	A₁	2362	2255	5.04
4	A₁	1580	1509	19.89
5	A₁	1479	1412	4.91
6	A₁	1307	1248	20.79
7	A₁	906	865	1.74
8	A₁	701	669	1.22
9	A₁	383	365	1.30
10	A₂	3161	3018	0.00
11	A₂	1539	1469	0.00
12	A₂	1011	965	0.00
13	A₂	234	223	0.00
14	E	3165	3021	20.92
14	E	3165	3021	20.92
15	E	3155	3011	2.84
15	E	3155	3011	2.84
16	E	3075	2935	12.85
16	E	3075	2935	12.85
17	E	1565	1494	11.81
17	E	1565	1494	11.81
18	E	1547	1477	1.17
18	E	1547	1477	1.17
19	E	1449	1383	15.87
19	E	1449	1383	15.87
20	E	1263	1206	8.69
20	E	1263	1206	8.68
21	E	1090	1040	0.09
21	E	1090	1040	0.09
22	E	968	924	2.01
22	E	968	924	2.01
23	E	632	603	0.16
23	E	632	603	0.16
24	E	363	347	0.02
24	E	363	347	0.02
25	E	284	271	0.17
25	E	284	271	0.17
26	E	212	202	2.29
26	E	212	202	2.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.272
C2	0.000	0.000	1.191
C3	0.000	1.459	-0.772
C4	1.264	-0.730	-0.772
C5	-1.264	-0.730	-0.772
N6	0.000	0.000	2.355
H7	0.000	1.460	-1.867
H8	1.264	-0.730	-1.867
H9	-1.264	-0.730	-1.867
H10	-0.890	1.987	-0.418
H11	0.890	1.987	-0.418
H12	2.166	-0.223	-0.418
H13	1.276	-1.765	-0.418
H14	-1.276	-1.765	-0.418
H15	-2.166	-0.223	-0.418

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4635	1.5426	1.5426	1.5426	2.6271	2.1619	2.1619	2.1619	2.1823	2.1823	2.1823	2.1823	2.1823	2.1823
C2	1.4635		2.4464	2.4464	2.4464	1.1636	3.3888	3.3888	3.3888	2.7075	2.7075	2.7075	2.7075	2.7075	2.7075
C3	1.5426	2.4464		2.5276	2.5276	3.4508	1.0950	2.7548	2.7548	1.0939	1.0939	2.7651	3.4852	3.4852	2.7651
C4	1.5426	2.4464	2.5276		2.5276	3.4508	2.7548	1.0950	2.7548	3.4852	2.7651	1.0939	1.0939	2.7651	3.4852
C5	1.5426	2.4464	2.5276	2.5276		3.4508	2.7548	2.7548	1.0950	2.7651	3.4852	3.4852	2.7651	1.0939	1.0939
N6	2.6271	1.1636	3.4508	3.4508	3.4508		4.4671	4.4671	4.4671	3.5255	3.5255	3.5255	3.5255	3.5255	3.5255
H7	2.1619	3.3888	1.0950	2.7548	2.7548	4.4671		2.5280	2.5280	1.7807	1.7807	3.1018	3.7580	3.7580	3.1018
H8	2.1619	3.3888	2.7548	1.0950	2.7548	4.4671	2.5280		2.5280	3.7580	3.1018	1.7807	1.7807	3.1018	3.7580
H9	2.1619	3.3888	2.7548	2.7548	1.0950	4.4671	2.5280	2.5280		3.1018	3.7580	3.7580	3.1018	1.7807	1.7807
H10	2.1823	2.7075	1.0939	3.4852	2.7651	3.5255	1.7807	3.7580	3.1018		1.7806	3.7714	4.3320	3.7714	2.5514
H11	2.1823	2.7075	1.0939	2.7651	3.4852	3.5255	1.7807	3.1018	3.7580	1.7806		2.5514	3.7714	4.3320	3.7714
H12	2.1823	2.7075	2.7651	1.0939	3.4852	3.5255	3.1018	1.7807	3.7580	3.7714	2.5514		1.7806	3.7714	4.3320
H13	2.1823	2.7075	3.4852	1.0939	2.7651	3.5255	3.7580	1.7807	3.1018	4.3320	3.7714	1.7806		2.5514	3.7714
H14	2.1823	2.7075	3.4852	2.7651	1.0939	3.5255	3.7580	3.1018	1.7807	3.7714	4.3320	3.7714	2.5514		1.7806
H15	2.1823	2.7075	2.7651	3.4852	1.0939	3.5255	3.1018	3.7580	1.7807	2.5514	3.7714	4.3320	3.7714	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	108.919
C1	C3	H10	110.577	C1	C3	H11	110.577
C1	C4	H8	108.919	C1	C4	H12	110.578
C1	C4	H13	110.578	C1	C5	H9	108.919
C1	C5	H14	110.578	C1	C5	H15	110.578
C2	C1	C3	108.909	C2	C1	C4	108.909
C2	C1	C5	108.909	C3	C1	C4	110.028
C3	C1	C5	110.028	C4	C1	C5	110.027
H7	C3	H10	108.888	H7	C3	H11	108.888
H8	C4	H12	108.888	H8	C4	H13	108.888
H9	C5	H14	108.888	H9	C5	H15	108.888
H10	C3	H11	108.953	H12	C4	H13	108.953
H14	C5	H15	108.953

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

using model chemistry: mPW1PW91/3-21G

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	-0.328
2	C	0.441
3	C	-0.552
4	C	-0.552
5	C	-0.552
6	N	-0.504
7	H	0.221
8	H	0.221
9	H	0.221
10	H	0.231
11	H	0.231
12	H	0.231
13	H	0.231
14	H	0.231
15	H	0.231

<r²>	167.968
(<r²>)^1/2	12.960

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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