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	-250.352694
Energy at 298.15K	-250.361882
Nuclear repulsion energy	225.595239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3037	25.35
2	A'	3073	3029	37.81
3	A'	3069	3025	4.24
4	A'	2994	2952	14.33
5	A'	2990	2947	15.76
6	A'	2269	2237	8.11
7	A'	1499	1478	12.24
8	A'	1481	1459	7.49
9	A'	1466	1445	0.76
10	A'	1404	1384	1.34
11	A'	1371	1351	5.96
12	A'	1243	1225	15.62
13	A'	1204	1187	6.04
14	A'	1027	1012	0.04
15	A'	922	909	1.30
16	A'	871	859	1.95
17	A'	682	672	0.75
18	A'	564	556	0.02
19	A'	364	359	0.64
20	A'	343	338	0.14
21	A'	263	259	0.13
22	A'	177	174	3.20
23	A"	3081	3037	25.91
24	A"	3078	3034	0.04
25	A"	3069	3025	3.65
26	A"	2990	2947	15.83
27	A"	1481	1459	7.62
28	A"	1466	1445	0.52
29	A"	1455	1434	0.00
30	A"	1372	1353	5.97
31	A"	1204	1187	6.10
32	A"	1029	1014	0.04
33	A"	948	935	0.00
34	A"	924	911	1.29
35	A"	565	557	0.02
36	A"	347	342	0.14
37	A"	268	264	0.10
38	A"	212	209	0.00
39	A"	177	175	3.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.000	0.000
C2	-1.198	0.000	0.000
C3	0.775	1.466	0.000
C4	0.775	-0.733	1.270
C5	0.775	-0.733	-1.270
N6	-2.372	0.000	0.000
H7	1.879	1.480	0.000
H8	1.879	-0.742	1.280
H9	1.879	-0.742	-1.280
H10	0.420	2.006	-0.894
H11	0.420	2.006	0.894
H12	0.422	-0.228	2.184
H13	0.419	-1.777	1.290
H14	0.419	-1.777	-1.290
H15	0.422	-0.228	-2.184

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4779	1.5476	1.5475	1.5475	2.6521	2.1781	2.1780	2.1780	2.2004	2.2004	2.2003	2.2003	2.2003	2.2003
C2	1.4779		2.4578	2.4580	2.4580	1.1742	3.4136	3.4136	3.4136	2.7276	2.7276	2.7286	2.7271	2.7271	2.7286
C3	1.5476	2.4578		2.5400	2.5400	3.4715	1.1039	2.7807	2.7807	1.1024	1.1024	2.7868	3.5085	3.5085	2.7868
C4	1.5475	2.4580	2.5400		2.5394	3.4717	2.7799	1.1038	2.7783	3.5085	2.7878	1.1023	1.1024	2.7873	3.5081
C5	1.5475	2.4580	2.5400	2.5394		3.4717	2.7799	2.7783	1.1038	2.7878	3.5085	3.5081	2.7873	1.1024	1.1023
N6	2.6521	1.1742	3.4715	3.4717	3.4717		4.5006	4.5007	4.5007	3.5522	3.5522	3.5535	3.5515	3.5515	3.5535
H7	2.1781	3.4136	1.1039	2.7799	2.7799	4.5006		2.5636	2.5636	1.7895	1.7895	3.1318	3.7945	3.7945	3.1318
H8	2.1780	3.4136	2.7807	1.1038	2.7783	4.5007	2.5636		2.5599	3.7948	3.1346	1.7895	1.7892	3.1318	3.7925
H9	2.1780	3.4136	2.7807	2.7783	1.1038	4.5007	2.5636	2.5599		3.1346	3.7948	3.7925	3.1318	1.7892	1.7895
H10	2.2004	2.7276	1.1024	3.5085	2.7878	3.5522	1.7895	3.7948	3.1346		1.7871	3.8030	4.3679	3.8034	2.5802
H11	2.2004	2.7276	1.1024	2.7878	3.5085	3.5522	1.7895	3.1346	3.7948	1.7871		2.5802	3.8034	4.3679	3.8030
H12	2.2003	2.7286	2.7868	1.1023	3.5081	3.5535	3.1318	1.7895	3.7925	3.8030	2.5802		1.7875	3.8037	4.3677
H13	2.2003	2.7271	3.5085	1.1024	2.7873	3.5515	3.7945	1.7892	3.1318	4.3679	3.8034	1.7875		2.5809	3.8037
H14	2.2003	2.7271	3.5085	2.7873	1.1024	3.5515	3.7945	3.1318	1.7892	3.8034	4.3679	3.8037	2.5809		1.7875
H15	2.2003	2.7286	2.7868	3.5081	1.1023	3.5535	3.1318	3.7925	1.7895	2.5802	3.8030	4.3677	3.8037	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.997	C1	C3	H7	109.324
C1	C3	H10	111.160	C1	C3	H11	111.160
C1	C4	H8	109.318	C1	C4	H12	111.159
C1	C4	H13	111.152	C1	C5	H9	109.318
C1	C5	H14	111.152	C1	C5	H15	111.159
C2	C1	C3	108.635	C2	C1	C4	108.647
C2	C1	C5	108.647	C3	C1	C4	110.298
C3	C1	C5	110.298	C4	C1	C5	110.263
H7	C3	H10	108.406	H7	C3	H11	108.406
H8	C4	H12	108.410	H8	C4	H13	108.382
H9	C5	H14	108.382	H9	C5	H15	108.410
H10	C3	H11	108.301	H12	C4	H13	108.337
H14	C5	H15	108.337

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

using model chemistry: PBEPBE/6-31G*

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	-0.038
2	C	0.363
3	C	-0.472
4	C	-0.472
5	C	-0.472
6	N	-0.473
7	H	0.166
8	H	0.166
9	H	0.166
10	H	0.178
11	H	0.178
12	H	0.178
13	H	0.178
14	H	0.178
15	H	0.178

	x	y	z	Total
	3.897	-0.001	0.000	3.897
CHELPG
AIM
ESP

	x	y	z
x	9.908	-0.001	0.000
y	-0.001	7.593	0.000
z	0.000	0.000	7.592

<r²>	169.867
(<r²>)^1/2	13.033

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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