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	-211.300544
Energy at 298.15K	-211.307821
HF Energy	-211.300544
Nuclear repulsion energy	153.855427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3006	25.32
2	A'	3076	2943	23.51
3	A'	3060	2928	2.36
4	A'	3057	2925	19.90
5	A'	2377	2274	11.34
6	A'	1532	1465	6.84
7	A'	1518	1452	1.62
8	A'	1492	1427	3.50
9	A'	1441	1378	2.88
10	A'	1401	1341	2.79
11	A'	1315	1258	1.47
12	A'	1126	1077	4.31
13	A'	1065	1019	0.17
14	A'	974	932	1.67
15	A'	892	853	2.22
16	A'	535	512	1.04
17	A'	349	334	0.07
18	A'	167	159	6.09
19	A"	3138	3002	48.02
20	A"	3116	2981	0.16
21	A"	3098	2964	0.41
22	A"	1526	1460	9.24
23	A"	1340	1282	0.01
24	A"	1271	1216	0.04
25	A"	1139	1090	0.42
26	A"	883	845	0.15
27	A"	750	718	5.05
28	A"	395	378	0.43
29	A"	252	241	0.01
30	A"	100	96	4.23

Atom	x (Å)	y (Å)	z (Å)
N1	-2.612	0.385	0.000
C2	-1.457	0.502	0.000
C3	0.000	0.631	0.000
C4	0.720	-0.728	0.000
C5	2.237	-0.564	0.000
H6	0.294	1.217	0.881
H7	0.294	1.217	-0.881
H8	0.401	-1.301	0.879
H9	0.401	-1.301	-0.879
H10	2.733	-1.540	0.000
H11	2.579	-0.016	0.886
H12	2.579	-0.016	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1610	2.6232	3.5126	4.9406	3.1476	3.1476	3.5625	3.5625	5.6812	5.2814	5.2814
C2	1.1610		1.4623	2.4998	3.8440	2.0856	2.0856	2.7335	2.7335	4.6609	4.1643	4.1643
C3	2.6232	1.4623		1.5380	2.5359	1.0977	1.0977	2.1598	2.1598	3.4905	2.8030	2.8030
C4	3.5126	2.4998	1.5380		1.5260	2.1774	2.1774	1.0963	1.0963	2.1711	2.1797	2.1797
C5	4.9406	3.8440	2.5359	1.5260		2.7790	2.7790	2.1647	2.1647	1.0950	1.0966	1.0966
H6	3.1476	2.0856	1.0977	2.1774	2.7790		1.7610	2.5201	3.0735	3.7852	2.5971	3.1409
H7	3.1476	2.0856	1.0977	2.1774	2.7790	1.7610		3.0735	2.5201	3.7852	3.1409	2.5971
H8	3.5625	2.7335	2.1598	1.0963	2.1647	2.5201	3.0735		1.7578	2.5040	2.5292	3.0840
H9	3.5625	2.7335	2.1598	1.0963	2.1647	3.0735	2.5201	1.7578		2.5040	3.0840	2.5292
H10	5.6812	4.6609	3.4905	2.1711	1.0950	3.7852	3.7852	2.5040	2.5040		1.7695	1.7695
H11	5.2814	4.1643	2.8030	2.1797	1.0966	2.5971	3.1409	2.5292	3.0840	1.7695		1.7718
H12	5.2814	4.1643	2.8030	2.1797	1.0966	3.1409	2.5971	3.0840	2.5292	1.7695	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.313	C2	C3	C4	112.832
C2	C3	H6	108.275	C2	C3	H7	108.275
C3	C4	C5	111.714	C3	C4	H8	108.993
C3	C4	H9	108.993	C4	C3	H6	110.284
C4	C3	H7	110.284	C4	C5	H10	110.779
C4	C5	H11	111.373	C4	C5	H12	111.373
C5	C4	H8	110.202	C5	C4	H9	110.202
H6	C3	H7	106.670	H8	C4	H9	106.592
H10	C5	H11	107.682	H10	C5	H12	107.682
H11	C5	H12	107.778

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3PW91/6-31G*

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	N	-0.488
2	C	0.367
3	C	-0.393
4	C	-0.316
5	C	-0.515
6	H	0.218
7	H	0.218
8	H	0.189
9	H	0.189
10	H	0.184
11	H	0.173
12	H	0.173

	x	y	z	Total
	4.094	0.051	0.000	4.094
CHELPG
AIM
ESP

	x	y	z
x	8.895	-0.255	0.000
y	-0.255	5.641	0.000
z	0.000	0.000	5.334

<r²>	159.416
(<r²>)^1/2	12.626

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)