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	-249.498785
Energy at 298.15K	-249.508093
HF Energy	-248.933840
Nuclear repulsion energy	215.400428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3029	28.44
2	A	3135	3019	35.56
3	A	3131	3016	55.32
4	A	3121	3006	44.02
5	A	3095	2981	10.07
6	A	3054	2941	13.72
7	A	3036	2924	19.87
8	A	3031	2919	23.01
9	A	3022	2910	29.91
10	A	2036	1961	1.67
11	A	1554	1497	3.98
12	A	1543	1486	14.30
13	A	1538	1482	14.15
14	A	1536	1480	4.51
15	A	1522	1465	0.95
16	A	1464	1410	7.79
17	A	1454	1400	7.74
18	A	1418	1366	0.43
19	A	1371	1320	0.67
20	A	1349	1299	1.09
21	A	1314	1265	0.35
22	A	1224	1179	1.95
23	A	1161	1118	0.51
24	A	1134	1092	8.07
25	A	1052	1013	1.52
26	A	1012	975	1.00
27	A	995	958	7.48
28	A	894	861	0.30
29	A	828	797	2.51
30	A	768	739	2.51
31	A	542	522	1.06
32	A	518	499	1.81
33	A	398	384	0.42
34	A	313	301	0.09
35	A	278	268	0.15
36	A	195	188	0.09
37	A	192	185	1.38
38	A	158	152	3.94
39	A	76	73	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.552	-0.289	0.124
N2	-2.677	-0.691	-0.090
C3	-0.010	1.675	-0.154
H4	-0.118	1.704	-1.253
H5	-0.784	2.325	0.291
H6	0.980	2.077	0.118
C7	2.355	-0.440	0.084
H8	2.481	-0.391	1.182
H9	3.036	-1.219	-0.304
H10	2.668	0.527	-0.346
C11	0.878	-0.785	-0.286
H12	0.744	-0.762	-1.385
H13	0.645	-1.811	0.056
C14	-0.157	0.203	0.366
H15	0.005	0.196	1.463

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.2140	2.5120	2.8150	2.7294	3.4651	3.9096	4.1703	4.7000	4.3232	2.5134	2.7879	2.6732	1.4986	2.1097
N2	1.2140		3.5655	3.6932	3.5811	4.5910	5.0412	5.3208	5.7411	5.4879	3.5619	3.6592	3.5090	2.7125	3.2232
C3	2.5120	3.5655		1.1048	1.1038	1.1027	3.1820	3.5014	4.2041	2.9203	2.6186	2.8334	3.5532	1.5679	2.1916
H4	2.8150	3.6932	1.1048		1.7928	1.7956	3.5353	4.1317	4.4029	3.1572	2.8496	2.6162	3.8277	2.2082	3.1093
H5	2.7294	3.5811	1.1038	1.7928		1.7889	4.1879	4.3390	5.2439	3.9435	3.5726	3.8311	4.3818	2.2134	2.5548
H6	3.4651	4.5910	1.1027	1.7956	1.7889		2.8689	3.0787	3.9076	2.3386	2.8922	3.2220	3.9030	2.2058	2.5098
C7	3.9096	5.0412	3.1820	3.5353	4.1879	2.8689		1.1062	1.1046	1.1037	1.5608	2.2038	2.1914	2.6084	2.7983
H8	4.1703	5.3208	3.5014	4.1317	4.3390	3.0787	1.1062		1.7891	1.7920	2.2087	3.1216	2.5790	2.8244	2.5604
H9	4.7000	5.7411	4.2041	4.4029	5.2439	3.9076	1.1046	1.7891		1.7845	2.2008	2.5743	2.4890	3.5588	3.7830
H10	4.3232	5.4879	2.9203	3.1572	3.9435	2.3386	1.1037	1.7920	1.7845		2.2197	2.5385	3.1174	2.9312	3.2364
C11	2.5134	3.5619	2.6186	2.8496	3.5726	2.8922	1.5608	2.2087	2.2008	2.2197		1.1076	1.1067	1.5727	2.1872
H12	2.7879	3.6592	2.8334	2.6162	3.8311	3.2220	2.2038	3.1216	2.5743	2.5385	1.1076		1.7854	2.1940	3.0951
H13	2.6732	3.5090	3.5532	3.8277	4.3818	3.9030	2.1914	2.5790	2.4890	3.1174	1.1067	1.7854		2.1900	2.5328
C14	1.4986	2.7125	1.5679	2.2082	2.2134	2.2058	2.6084	2.8244	3.5588	2.9312	1.5727	2.1940	2.1900		1.1087
H15	2.1097	3.2232	2.1916	3.1093	2.5548	2.5098	2.7983	2.5604	3.7830	3.2364	2.1872	3.0951	2.5328	1.1087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.982	C1	C14	C11	109.816
C1	C14	H15	107.077	N2	C1	C14	179.171
C3	C14	C11	112.982	C3	C14	H15	108.720
H4	C3	H5	108.533	H4	C3	H6	108.857
H4	C3	C14	110.221	H5	C3	H6	108.340
H5	C3	C14	110.682	H6	C3	C14	110.152
C7	C11	H12	110.197	C7	C11	H13	109.291
C7	C11	C14	112.697	H8	C7	H9	108.049
H8	C7	H10	108.367	H8	C7	C11	110.664
H9	C7	H10	107.819	H9	C7	C11	110.141
H10	C7	C11	111.681	C11	C14	H15	108.067
H12	C11	H13	107.475	H12	C11	C14	108.640
H13	C11	C14	108.389

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)

using model chemistry: MP2/LANL2DZ

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

All results from a given calculation for C5H9N (Butanenitrile, 2-methyl-)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)