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	-249.392348
Energy at 298.15K	-249.399071
HF Energy	-249.392348
Nuclear repulsion energy	196.077305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3080	3.19
2	A'	3101	3058	8.20
3	A'	3061	3018	28.17
4	A'	2987	2945	21.10
5	A'	2952	2911	18.33
6	A'	2250	2219	23.13
7	A'	1648	1625	28.62
8	A'	1481	1460	4.61
9	A'	1432	1412	15.76
10	A'	1392	1372	4.09
11	A'	1352	1333	7.17
12	A'	1311	1293	1.85
13	A'	1272	1254	1.46
14	A'	1090	1075	1.88
15	A'	1050	1035	6.30
16	A'	972	959	0.92
17	A'	878	865	5.06
18	A'	569	561	0.59
19	A'	501	494	0.01
20	A'	257	254	1.10
21	A'	141	139	3.83
22	A"	3052	3009	29.00
23	A"	2968	2926	10.24
24	A"	1477	1456	7.25
25	A"	1263	1245	0.21
26	A"	1079	1064	1.32
27	A"	971	957	30.24
28	A"	832	820	6.64
29	A"	720	710	0.52
30	A"	474	467	4.39
31	A"	274	270	0.01
32	A"	173	171	0.06
33	A"	118	117	3.60

Atom	x (Å)	y (Å)	z (Å)
N1	-1.444	2.808	0.000
C2	-0.805	1.836	0.000
H3	1.074	0.827	0.000
C4	0.000	0.664	0.000
H5	-1.605	-0.676	0.000
C6	-0.521	-0.575	0.000
H7	-0.068	-2.443	0.869
H8	-0.068	-2.443	-0.869
C9	0.258	-1.852	0.000
H10	2.250	-2.704	0.000
H11	2.131	-1.179	-0.886
H12	2.131	-1.179	0.886
C13	1.779	-1.717	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1635	3.2044	2.5853	3.4883	3.5070	5.4976	5.4976	4.9617	6.6355	5.4283	5.4283	5.5558
C2	1.1635		2.1332	1.4220	2.6367	2.4277	4.4280	4.4280	3.8384	5.4721	4.3008	4.3008	4.3933
H3	3.2044	2.1332		1.0867	3.0727	2.1241	3.5711	3.5711	2.8010	3.7216	2.4344	2.4344	2.6399
C4	2.5853	1.4220	1.0867		2.0913	1.3441	3.2268	3.2268	2.5294	4.0502	2.9535	2.9535	2.9721
H5	3.4883	2.6367	3.0727	2.0913		1.0890	2.4980	2.4980	2.2035	4.3558	3.8730	3.8730	3.5407
C6	3.5070	2.4277	2.1241	1.3441	1.0890		2.1094	2.1094	1.4961	3.4942	2.8609	2.8609	2.5679
H7	5.4976	4.4280	3.5711	3.2268	2.4980	2.1094		1.7389	1.1004	2.4889	3.0846	2.5365	2.1664
H8	5.4976	4.4280	3.5711	3.2268	2.4980	2.1094	1.7389		1.1004	2.4889	2.5365	3.0846	2.1664
C9	4.9617	3.8384	2.8010	2.5294	2.2035	1.4961	1.1004	1.1004		2.1660	2.1788	2.1788	1.5268
H10	6.6355	5.4721	3.7216	4.0502	4.3558	3.4942	2.4889	2.4889	2.1660		1.7678	1.7678	1.0935
H11	5.4283	4.3008	2.4344	2.9535	3.8730	2.8609	3.0846	2.5365	2.1788	1.7678		1.7719	1.0948
H12	5.4283	4.3008	2.4344	2.9535	3.8730	2.8609	2.5365	3.0846	2.1788	1.7678	1.7719		1.0948
C13	5.5558	4.3933	2.6399	2.9721	3.5407	2.5679	2.1664	2.1664	1.5268	1.0935	1.0948	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.530	C2	C4	H3	115.965
C2	C4	C6	122.284	H3	C4	C6	121.752
C4	C6	H5	118.069	C4	C6	C9	125.799
H5	C6	C9	116.132	C6	C9	H7	107.620
C6	C9	H8	107.620	C6	C9	C13	116.422
H7	C9	H8	104.555	H7	C9	C13	109.967
H8	C9	C13	109.967	C9	C13	H10	110.442
C9	C13	H11	111.393	C9	C13	H12	111.393
H10	C13	H11	107.682	H10	C13	H12	107.682
H11	C13	H12	108.088

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)

using model chemistry: B97D3/cc-pVTZ

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	-0.088
2	C	-0.059
3	H	0.128
4	C	-0.111
5	H	0.118
6	C	-0.076
7	H	0.088
8	H	0.088
9	C	-0.091
10	H	0.090
11	H	0.088
12	H	0.088
13	C	-0.264

	x	y	z	Total
	2.136	-4.436	0.000	4.923
CHELPG
AIM
ESP

	x	y	z
x	9.196	-2.081	0.000
y	-2.081	14.014	0.000
z	0.000	0.000	6.420

<r²>	227.120
(<r²>)^1/2	15.071

All results from a given calculation for C5H7N ((E)-2-Pentenenitrile)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)