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	-211.120696
Energy at 298.15K	-211.127787
HF Energy	-211.120696
Nuclear repulsion energy	157.853699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3057	17.26
2	A'	3068	3049	30.35
3	A'	2983	2965	17.59
4	A'	2970	2952	3.35
5	A'	2250	2237	10.24
6	A'	1438	1429	10.07
7	A'	1426	1418	8.45
8	A'	1352	1344	2.94
9	A'	1282	1274	5.88
10	A'	1147	1140	2.57
11	A'	1074	1067	3.28
12	A'	911	906	1.54
13	A'	758	753	0.27
14	A'	531	528	1.03
15	A'	345	343	0.16
16	A'	272	271	0.76
17	A'	208	207	1.83
18	A"	3075	3056	11.98
19	A"	3065	3046	0.09
20	A"	2981	2963	15.55
21	A"	1414	1405	2.78
22	A"	1413	1404	1.28
23	A"	1330	1322	4.88
24	A"	1256	1248	0.46
25	A"	1098	1092	2.90
26	A"	940	934	0.22
27	A"	898	892	1.81
28	A"	550	547	0.08
29	A"	211	210	0.01
30	A"	179	178	4.12

Atom	x (Å)	y (Å)	z (Å)
N1	0.405	-2.197	0.000
C2	0.026	-1.086	0.000
C3	-0.435	0.312	0.000
C4	0.026	1.035	1.282
C5	0.026	1.035	-1.282
H6	-1.544	0.269	0.000
H7	-0.376	2.064	1.289
H8	-0.328	0.513	2.188
H9	1.129	1.091	1.322
H10	-0.376	2.064	-1.289
H11	-0.328	0.513	-2.188
H12	1.129	1.091	-1.322

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1741	2.6460	3.4977	3.4977	3.1441	4.5204	3.5595	3.6170	4.5204	3.5595	3.6170
C2	1.1741		1.4719	2.4783	2.4783	2.0744	3.4277	2.7330	2.7754	3.4277	2.7330	2.7754
C3	2.6460	1.4719		1.5424	1.5424	1.1098	2.1766	2.1996	2.1911	2.1766	2.1996	2.1911
C4	3.4977	2.4783	1.5424		2.5637	2.1668	1.1052	1.1039	1.1050	2.7988	3.5265	2.8282
C5	3.4977	2.4783	1.5424	2.5637		2.1668	2.7988	3.5265	2.8282	1.1052	1.1039	1.1050
H6	3.1441	2.0744	1.1098	2.1668	2.1668		2.4996	2.5147	3.0932	2.4996	2.5147	3.0932
H7	4.5204	3.4277	2.1766	1.1052	2.7988	2.4996		1.7932	1.7928	2.5788	3.8078	3.1673
H8	3.5595	2.7330	2.1996	1.1039	3.5265	2.5147	1.7932		1.7910	3.8078	4.3755	3.8439
H9	3.6170	2.7754	2.1911	1.1050	2.8282	3.0932	1.7928	1.7910		3.1673	3.8439	2.6437
H10	4.5204	3.4277	2.1766	2.7988	1.1052	2.4996	2.5788	3.8078	3.1673		1.7932	1.7928
H11	3.5595	2.7330	2.1996	3.5265	1.1039	2.5147	3.8078	4.3755	3.8439	1.7932		1.7910
H12	3.6170	2.7754	2.1911	2.8282	1.1050	3.0932	3.1673	3.8439	2.6437	1.7928	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.412	C2	C3	C4	110.582
C2	C3	C5	110.582	C2	C3	H6	106.079
C3	C4	H7	109.482	C3	C4	H8	111.364
C3	C4	H9	110.629	C3	C5	H10	109.482
C3	C5	H11	111.364	C3	C5	H12	110.629
C4	C3	C5	112.421	C4	C3	H6	108.464
C5	C3	H6	108.464	H7	C4	H8	108.528
H7	C4	H9	108.415	H8	C4	H9	108.348
H10	C5	H11	108.528	H10	C5	H12	108.415
H11	C5	H12	108.348

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: PBEPBE/aug-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	N	-0.296
2	C	-0.067
3	C	0.011
4	C	0.864
5	C	0.864
6	H	-0.300
7	H	-0.207
8	H	-0.201
9	H	-0.131
10	H	-0.207
11	H	-0.201
12	H	-0.131

	x	y	z	Total
	-1.180	3.956	0.000	4.129
CHELPG
AIM
ESP

	x	y	z
x	7.173	-0.587	0.000
y	-0.587	10.084	0.000
z	0.000	0.000	8.123

<r²>	130.830
(<r²>)^1/2	11.438

All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)