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	-211.350117
Energy at 298.15K	-211.357394
HF Energy	-211.350117
Nuclear repulsion energy	154.073099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3016	24.43
2	A'	3083	2954	21.14
3	A'	3069	2941	1.19
4	A'	3056	2928	21.35
5	A'	2374	2275	15.91
6	A'	1488	1425	8.22
7	A'	1473	1412	1.31
8	A'	1447	1387	4.15
9	A'	1403	1344	3.17
10	A'	1376	1319	2.30
11	A'	1285	1231	1.77
12	A'	1117	1071	2.65
13	A'	1073	1028	0.22
14	A'	977	936	1.67
15	A'	888	851	2.00
16	A'	535	513	0.81
17	A'	349	334	0.05
18	A'	166	159	6.61
19	A"	3144	3013	42.87
20	A"	3125	2995	0.74
21	A"	3109	2979	0.24
22	A"	1479	1417	8.24
23	A"	1318	1263	0.02
24	A"	1248	1196	0.01
25	A"	1117	1070	0.08
26	A"	867	830	0.17
27	A"	738	707	3.86
28	A"	385	369	0.48
29	A"	246	236	0.02
30	A"	97	93	4.69

Atom	x (Å)	y (Å)	z (Å)
N1	-2.607	0.378	0.000
C2	-1.455	0.498	0.000
C3	0.000	0.630	0.000
C4	0.720	-0.724	0.000
C5	2.233	-0.559	0.000
H6	0.287	1.217	0.883
H7	0.287	1.217	-0.883
H8	0.401	-1.297	0.880
H9	0.401	-1.297	-0.880
H10	2.731	-1.536	0.000
H11	2.575	-0.010	0.888
H12	2.575	-0.010	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1589	2.6194	3.5048	4.9304	3.1407	3.1407	3.5538	3.5538	5.6707	5.2721	5.2721
C2	1.1589		1.4606	2.4942	3.8363	2.0814	2.0814	2.7275	2.7275	4.6533	4.1574	4.1574
C3	2.6194	1.4606		1.5336	2.5300	1.0988	1.0988	2.1562	2.1562	3.4855	2.7979	2.7979
C4	3.5048	2.4942	1.5336		1.5225	2.1762	2.1762	1.0975	1.0975	2.1687	2.1772	2.1772
C5	4.9304	3.8363	2.5300	1.5225		2.7786	2.7786	2.1626	2.1626	1.0965	1.0982	1.0982
H6	3.1407	2.0814	1.0988	2.1762	2.7786		1.7660	2.5170	3.0731	3.7855	2.5960	3.1423
H7	3.1407	2.0814	1.0988	2.1762	2.7786	1.7660		3.0731	2.5170	3.7855	3.1423	2.5960
H8	3.5538	2.7275	2.1562	1.0975	2.1626	2.5170	3.0731		1.7602	2.5019	2.5266	3.0836
H9	3.5538	2.7275	2.1562	1.0975	2.1626	3.0731	2.5170	1.7602		2.5019	3.0836	2.5266
H10	5.6707	4.6533	3.4855	2.1687	1.0965	3.7855	3.7855	2.5019	2.5019		1.7723	1.7723
H11	5.2721	4.1574	2.7979	2.1772	1.0982	2.5960	3.1423	2.5266	3.0836	1.7723		1.7752
H12	5.2721	4.1574	2.7979	2.1772	1.0982	3.1423	2.5960	3.0836	2.5266	1.7723	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.251	C2	C3	C4	112.798
C2	C3	H6	107.996	C2	C3	H7	107.996
C3	C4	C5	111.761	C3	C4	H8	108.944
C3	C4	H9	108.944	C4	C3	H6	110.438
C4	C3	H7	110.438	C4	C5	H10	110.750
C4	C5	H11	111.324	C4	C5	H12	111.324
C5	C4	H8	110.208	C5	C4	H9	110.208
H6	C3	H7	106.956	H8	C4	H9	106.629
H10	C5	H11	107.718	H10	C5	H12	107.718
H11	C5	H12	107.842

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.308
2	C	-0.101
3	C	0.625
4	C	0.513
5	C	0.435
6	H	-0.149
7	H	-0.149
8	H	-0.264
9	H	-0.264
10	H	-0.122
11	H	-0.108
12	H	-0.108

	x	y	z	Total
	4.315	0.040	0.000	4.316
CHELPG
AIM
ESP

	x	y	z
x	10.490	-0.354	0.000
y	-0.354	7.093	0.000
z	0.000	0.000	6.585

<r²>	159.425
(<r²>)^1/2	12.626

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)