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	-207.432618
Energy at 298.15K	-207.439987
HF Energy	-207.432618
Nuclear repulsion energy	153.231235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3067	0.61
2	A'	3619	2955	1.21
3	A'	3603	2942	0.14
4	A'	3572	2917	1.42
5	A'	2760	2253	8.14
6	A'	1841	1503	1.02
7	A'	1819	1485	0.36
8	A'	1787	1459	2.15
9	A'	1743	1423	0.11
10	A'	1689	1379	2.11
11	A'	1551	1266	12.27
12	A'	1324	1081	1.65
13	A'	1245	1016	0.02
14	A'	1103	901	3.08
15	A'	1030	841	3.28
16	A'	602	492	1.61
17	A'	392	320	0.36
18	A'	191	156	4.69
19	A"	3756	3067	1.59
20	A"	3734	3048	0.10
21	A"	3712	3031	0.85
22	A"	1832	1496	2.85
23	A"	1553	1268	0.13
24	A"	1488	1215	0.09
25	A"	1338	1092	0.21
26	A"	1040	849	0.04
27	A"	866	707	4.14
28	A"	441	360	1.46
29	A"	250	204	0.01
30	A"	102	83	2.88

Atom	x (Å)	y (Å)	z (Å)
N1	-2.630	0.351	0.000
C2	-1.483	0.484	0.000
C3	0.000	0.645	0.000
C4	0.732	-0.721	0.000
C5	2.262	-0.544	0.000
H6	0.284	1.223	0.880
H7	0.284	1.223	-0.880
H8	0.427	-1.288	0.878
H9	0.427	-1.288	-0.878
H10	2.752	-1.513	0.000
H11	2.586	0.003	0.881
H12	2.586	0.003	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1543	2.6465	3.5287	4.9735	3.1664	3.1664	3.5776	3.5776	5.6956	5.3015	5.3015
C2	1.1543		1.4922	2.5221	3.8843	2.1081	2.1081	2.7494	2.7494	4.6828	4.1916	4.1916
C3	2.6465	1.4922		1.5505	2.5560	1.0906	1.0906	2.1656	2.1656	3.4976	2.8067	2.8067
C4	3.5287	2.5221	1.5505		1.5406	2.1812	2.1812	1.0882	1.0882	2.1697	2.1767	2.1767
C5	4.9735	3.8843	2.5560	1.5406		2.7954	2.7954	2.1662	2.1662	1.0858	1.0859	1.0859
H6	3.1664	2.1081	1.0906	2.1812	2.7954		1.7606	2.5152	3.0687	3.7890	2.6062	3.1453
H7	3.1664	2.1081	1.0906	2.1812	2.7954	1.7606		3.0687	2.5152	3.7890	3.1453	2.6062
H8	3.5776	2.7494	2.1656	1.0882	2.1662	2.5152	3.0687		1.7555	2.4954	2.5155	3.0691
H9	3.5776	2.7494	2.1656	1.0882	2.1662	3.0687	2.5152	1.7555		2.4954	3.0691	2.5155
H10	5.6956	4.6828	3.4976	2.1697	1.0858	3.7890	3.7890	2.4954	2.4954		1.7608	1.7608
H11	5.3015	4.1916	2.8067	2.1767	1.0859	2.6062	3.1453	2.5155	3.0691	1.7608		1.7612
H12	5.3015	4.1916	2.8067	2.1767	1.0859	3.1453	2.6062	3.0691	2.5155	1.7608	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.562	C2	C3	C4	111.964
C2	C3	H6	108.410	C2	C3	H7	108.410
C3	C4	C5	111.563	C3	C4	H8	109.055
C3	C4	H9	109.055	C4	C3	H6	110.143
C4	C3	H7	110.143	C4	C5	H10	110.199
C4	C5	H11	110.746	C4	C5	H12	110.746
C5	C4	H8	109.776	C5	C4	H9	109.776
H6	C3	H7	107.647	H8	C4	H9	107.523
H10	C5	H11	108.350	H10	C5	H12	108.350
H11	C5	H12	108.370

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HF/STO-3G

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	-0.204
2	C	0.067
3	C	-0.099
4	C	-0.087
5	C	-0.178
6	H	0.089
7	H	0.089
8	H	0.067
9	H	0.067
10	H	0.067
11	H	0.062
12	H	0.062

	x	y	z	Total
	3.280	0.152	0.000	3.284
CHELPG
AIM
ESP

	x	y	z
x	4.736	-0.029	0.000
y	-0.029	2.747	0.000
z	0.000	0.000	2.658

<r²>	160.019
(<r²>)^1/2	12.650

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)