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	-249.450027
Energy at 298.15K	-249.456727
Nuclear repulsion energy	197.454981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	3082	5.13
2	A	3063	3054	10.46
3	A	3028	3019	25.61
4	A	3023	3013	28.31
5	A	2997	2988	1.43
6	A	2963	2954	30.07
7	A	2932	2923	13.69
8	A	2224	2218	12.44
9	A	1611	1606	15.42
10	A	1472	1468	6.00
11	A	1466	1462	5.77
12	A	1449	1444	4.86
13	A	1394	1390	0.42
14	A	1373	1368	0.70
15	A	1309	1305	2.77
16	A	1259	1255	0.13
17	A	1231	1228	0.57
18	A	1114	1111	0.41
19	A	1059	1056	2.94
20	A	983	980	6.35
21	A	967	964	0.53
22	A	935	932	2.96
23	A	837	835	3.27
24	A	789	787	7.63
25	A	740	738	30.51
26	A	657	655	1.13
27	A	554	552	1.10
28	A	384	383	0.18
29	A	354	353	0.04
30	A	236	235	0.73
31	A	210	210	2.78
32	A	140	139	4.50
33	A	57	57	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-1.782	-0.114	-0.080
N2	-2.523	-1.013	-0.031
C3	-0.903	1.009	-0.151
H4	-1.366	1.947	-0.456
C5	0.415	0.960	0.131
H6	0.977	1.891	0.035
C7	1.200	-0.247	0.556
H8	0.542	-1.120	0.636
H9	1.604	-0.058	1.564
C10	2.381	-0.553	-0.398
H11	2.020	-0.792	-1.405
H12	3.063	0.302	-0.476
H13	2.956	-1.411	-0.030

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1662	1.4277	2.1361	2.4544	3.4122	3.0518	2.6311	3.7642	4.1976	4.0829	4.8790	4.9122
N2	1.1662		2.5937	3.2064	3.5429	4.5484	3.8466	3.1388	4.5268	4.9391	4.7518	5.7566	5.4939
C3	1.4277	2.5937		1.0893	1.3488	2.0848	2.5496	2.6906	3.2200	3.6448	3.6551	4.0418	4.5565
H4	2.1361	3.2064	1.0893		2.1186	2.3936	3.5240	3.7730	4.1134	4.5045	4.4573	4.7245	5.4893
C5	2.4544	3.5429	1.3488	2.1186		1.0917	1.5011	2.1442	2.1223	2.5368	2.8299	2.7957	3.4792
H6	3.4122	4.5484	2.0848	2.3936	1.0917		2.2120	3.1013	2.5563	2.8522	3.2190	2.6721	3.8504
C7	3.0518	3.8466	2.5496	3.5240	1.5011	2.2120		1.0965	1.1019	1.5485	2.1947	2.1995	2.1867
H8	2.6311	3.1388	2.6906	3.7730	2.1442	3.1013	1.0965		1.7652	2.1843	2.5415	3.1011	2.5212
H9	3.7642	4.5268	3.2200	4.1134	2.1223	2.5563	1.1019	1.7652		2.1670	3.0865	2.5338	2.4891
C10	4.1976	4.9391	3.6448	4.5045	2.5368	2.8522	1.5485	2.1843	2.1670		1.0962	1.0974	1.0962
H11	4.0829	4.7518	3.6551	4.4573	2.8299	3.2190	2.1947	2.5415	3.0865	1.0962		1.7746	1.7750
H12	4.8790	5.7566	4.0418	4.7245	2.7957	2.6721	2.1995	3.1011	2.5338	1.0974	1.7746		1.7735
H13	4.9122	5.4939	4.5565	5.4893	3.4792	3.8504	2.1867	2.5212	2.4891	1.0962	1.7750	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.475	C1	C3	C5	124.222
N2	C1	C3	178.429	C3	C5	H6	116.957
C3	C5	C7	126.833	H4	C3	C5	120.303
C5	C7	H8	110.293	C5	C7	H9	108.262
C5	C7	C10	112.567	H6	C5	C7	116.208
C7	C10	H11	111.008	C7	C10	H12	111.322
C7	C10	H13	110.380	H8	C7	H9	106.828
H8	C7	C10	110.169	H9	C7	C10	108.521
H11	C10	H12	107.989	H11	C10	H13	108.120
H12	C10	H13	107.896

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

using model chemistry: BLYP/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	C	-0.066
2	N	-0.069
3	C	-0.107
4	H	0.123
5	C	-0.067
6	H	0.107
7	C	-0.126
8	H	0.099
9	H	0.094
10	C	-0.272
11	H	0.100
12	H	0.086
13	H	0.097

	x	y	z	Total
	3.411	2.398	0.077	4.170
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	205.388
(<r²>)^1/2	14.331

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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