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	-250.494387
Energy at 298.15K	-250.503773
Nuclear repulsion energy	226.668433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3017	45.91
2	A₁	3071	2929	14.99
3	A₁	2323	2216	10.45
4	A₁	1554	1482	18.79
5	A₁	1465	1398	3.50
6	A₁	1299	1239	19.84
7	A₁	900	859	1.03
8	A₁	699	667	1.66
9	A₁	375	358	0.80
10	A₂	3166	3019	0.00
11	A₂	1517	1446	0.00
12	A₂	994	948	0.00
13	A₂	217	207	0.00
14	E	3169	3022	28.63
14	E	3169	3022	28.61
15	E	3159	3013	4.56
15	E	3159	3013	4.56
16	E	3068	2926	19.23
16	E	3068	2926	19.28
17	E	1539	1468	10.67
17	E	1539	1468	10.68
18	E	1527	1456	1.22
18	E	1527	1456	1.23
19	E	1438	1371	11.50
19	E	1438	1371	11.51
20	E	1258	1199	7.24
20	E	1258	1199	7.22
21	E	1073	1024	0.11
21	E	1073	1024	0.11
22	E	960	916	1.41
22	E	960	916	1.42
23	E	585	558	0.26
23	E	585	558	0.27
24	E	351	335	0.07
24	E	351	335	0.07
25	E	267	254	0.18
25	E	267	254	0.18
26	E	183	175	2.92
26	E	183	175	2.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.274
C2	0.000	0.000	1.197
C3	0.000	1.458	-0.775
C4	1.263	-0.729	-0.775
C5	-1.263	-0.729	-0.775
N6	0.000	0.000	2.368
H7	0.000	1.461	-1.869
H8	1.265	-0.730	-1.869
H9	-1.265	-0.730	-1.869
H10	-0.887	1.993	-0.426
H11	0.887	1.993	-0.426
H12	2.169	-0.228	-0.426
H13	1.282	-1.764	-0.426
H14	-1.282	-1.764	-0.426
H15	-2.169	-0.228	-0.426

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4714	1.5418	1.5418	1.5418	2.6419	2.1629	2.1629	2.1629	2.1865	2.1865	2.1865	2.1865	2.1865	2.1865
C2	1.4714		2.4529	2.4529	2.4529	1.1705	3.3965	3.3966	3.3966	2.7192	2.7192	2.7192	2.7192	2.7192	2.7192
C3	1.5418	2.4529		2.5256	2.5256	3.4647	1.0939	2.7545	2.7545	1.0927	1.0927	2.7696	3.4859	3.4859	2.7696
C4	1.5418	2.4529	2.5256		2.5256	3.4647	2.7545	1.0939	2.7545	3.4859	2.7696	1.0927	1.0927	2.7696	3.4859
C5	1.5418	2.4529	2.5256	2.5256		3.4647	2.7545	2.7545	1.0939	2.7696	3.4859	3.4859	2.7696	1.0927	1.0927
N6	2.6419	1.1705	3.4647	3.4647	3.4647		4.4816	4.4816	4.4816	3.5448	3.5448	3.5448	3.5448	3.5448	3.5448
H7	2.1629	3.3965	1.0939	2.7545	2.7545	4.4816		2.5304	2.5304	1.7750	1.7750	3.1048	3.7588	3.7588	3.1048
H8	2.1629	3.3966	2.7545	1.0939	2.7545	4.4816	2.5304		2.5304	3.7588	3.1048	1.7750	1.7750	3.1048	3.7588
H9	2.1629	3.3966	2.7545	2.7545	1.0939	4.4816	2.5304	2.5304		3.1048	3.7588	3.7588	3.1048	1.7750	1.7750
H10	2.1865	2.7192	1.0927	3.4859	2.7696	3.5448	1.7750	3.7588	3.1048		1.7739	3.7779	4.3384	3.7779	2.5645
H11	2.1865	2.7192	1.0927	2.7696	3.4859	3.5448	1.7750	3.1048	3.7588	1.7739		2.5645	3.7779	4.3384	3.7779
H12	2.1865	2.7192	2.7696	1.0927	3.4859	3.5448	3.1048	1.7750	3.7588	3.7779	2.5645		1.7739	3.7779	4.3384
H13	2.1865	2.7192	3.4859	1.0927	2.7696	3.5448	3.7588	1.7750	3.1048	4.3384	3.7779	1.7739		2.5645	3.7779
H14	2.1865	2.7192	3.4859	2.7696	1.0927	3.5448	3.7588	3.1048	1.7750	3.7779	4.3384	3.7779	2.5645		1.7739
H15	2.1865	2.7192	2.7696	3.4859	1.0927	3.5448	3.1048	3.7588	1.7750	2.5645	3.7779	4.3384	3.7779	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.107
C1	C3	H10	111.035	C1	C3	H11	111.035
C1	C4	H8	109.107	C1	C4	H12	111.034
C1	C4	H13	111.035	C1	C5	H9	109.107
C1	C5	H14	111.035	C1	C5	H15	111.034
C2	C1	C3	108.964	C2	C1	C4	108.964
C2	C1	C5	108.964	C3	C1	C4	109.974
C3	C1	C5	109.974	C4	C1	C5	109.974
H7	C3	H10	108.536	H7	C3	H11	108.536
H8	C4	H12	108.536	H8	C4	H13	108.536
H9	C5	H14	108.536	H9	C5	H15	108.536
H10	C3	H11	108.525	H12	C4	H13	108.525
H14	C5	H15	108.525

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

using model chemistry: B1B95/6-31G

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	-0.128
2	C	0.161
3	C	-0.420
4	C	-0.420
5	C	-0.420
6	N	-0.295
7	H	0.163
8	H	0.163
9	H	0.163
10	H	0.173
11	H	0.173
12	H	0.173
13	H	0.173
14	H	0.173
15	H	0.173

<r²>	168.822
(<r²>)^1/2	12.993

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

using model chemistry: B1B95/6-31G

States and conformations

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