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	-248.005040
Energy at 298.15K	-248.012049
Nuclear repulsion energy	196.177526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3070	1.69
2	A'	3175	3046	5.47
3	A'	3137	3010	18.66
4	A'	3060	2936	12.81
5	A'	3035	2912	9.71
6	A'	2334	2239	16.06
7	A'	1707	1637	21.60
8	A'	1564	1501	8.88
9	A'	1517	1455	18.37
10	A'	1459	1400	12.49
11	A'	1404	1347	1.52
12	A'	1370	1314	1.13
13	A'	1330	1276	7.69
14	A'	1126	1080	0.98
15	A'	1085	1041	3.23
16	A'	1008	967	5.31
17	A'	898	861	4.92
18	A'	601	577	0.39
19	A'	542	520	0.44
20	A'	279	268	1.12
21	A'	159	153	2.63
22	A"	3134	3007	20.13
23	A"	3061	2936	5.50
24	A"	1563	1500	11.21
25	A"	1333	1279	0.01
26	A"	1138	1092	0.82
27	A"	1012	970	46.56
28	A"	897	860	12.69
29	A"	776	744	2.65
30	A"	557	534	4.04
31	A"	287	275	0.08
32	A"	185	177	0.15
33	A"	129	123	2.41

Atom	x (Å)	y (Å)	z (Å)
N1	-1.423	2.810	0.000
C2	-0.783	1.834	0.000
H3	1.078	0.791	0.000
C4	0.000	0.651	0.000
H5	-1.622	-0.677	0.000
C6	-0.538	-0.578	0.000
H7	-0.064	-2.450	0.879
H8	-0.064	-2.450	-0.879
C9	0.245	-1.863	0.000
H10	2.257	-2.676	0.000
H11	2.104	-1.151	-0.891
H12	2.104	-1.151	0.891
C13	1.771	-1.695	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1678	3.2140	2.5861	3.4933	3.5018	5.5038	5.5038	4.9618	6.6067	5.3781	5.3781	5.5223
C2	1.1678		2.1323	1.4182	2.6478	2.4240	4.4319	4.4319	3.8367	5.4389	4.2466	4.2466	4.3555
H3	3.2140	2.1323		1.0866	3.0733	2.1173	3.5474	3.5474	2.7818	3.6628	2.3705	2.3705	2.5810
C4	2.5861	1.4182	1.0866		2.0966	1.3412	3.2241	3.2241	2.5258	4.0207	2.9099	2.9099	2.9391
H5	3.4933	2.6478	3.0733	2.0966		1.0891	2.5182	2.5182	2.2114	4.3641	3.8604	3.8604	3.5419
C6	3.5018	2.4240	2.1173	1.3412	1.0891		2.1219	2.1219	1.5044	3.4950	2.8462	2.8462	2.5643
H7	5.5038	4.4319	3.5474	3.2241	2.5182	2.1219		1.7573	1.1012	2.4927	3.0862	2.5283	2.1702
H8	5.5038	4.4319	3.5474	3.2241	2.5182	2.1219	1.7573		1.1012	2.4927	2.5283	3.0862	2.1702
C9	4.9618	3.8367	2.7818	2.5258	2.2114	1.5044	1.1012	1.1012		2.1708	2.1816	2.1816	1.5351
H10	6.6067	5.4389	3.6628	4.0207	4.3641	3.4950	2.4927	2.4927	2.1708		1.7736	1.7736	1.0955
H11	5.3781	4.2466	2.3705	2.9099	3.8604	2.8462	3.0862	2.5283	2.1816	1.7736		1.7825	1.0963
H12	5.3781	4.2466	2.3705	2.9099	3.8604	2.8462	2.5283	3.0862	2.1816	1.7736	1.7825		1.0963
C13	5.5223	4.3555	2.5810	2.9391	3.5419	2.5643	2.1702	2.1702	1.5351	1.0955	1.0963	1.0963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.777	C2	C4	H3	116.073
C2	C4	C6	122.881	H3	C4	C6	121.046
C4	C6	H5	118.877	C4	C6	C9	125.043
H5	C6	C9	116.081	C6	C9	H7	108.043
C6	C9	H8	108.043	C6	C9	C13	115.047
H7	C9	H8	105.856	H7	C9	C13	109.719
H8	C9	C13	109.719	C9	C13	H10	110.097
C9	C13	H11	110.903	C9	C13	H12	110.903
H10	C13	H11	108.037	H10	C13	H12	108.037
H11	C13	H12	108.769

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

using model chemistry: B3PW91/3-21G*

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	-0.499
2	C	0.301
3	H	0.263
4	C	-0.217
5	H	0.241
6	C	-0.127
7	H	0.245
8	H	0.245
9	C	-0.491
10	H	0.225
11	H	0.222
12	H	0.222
13	C	-0.631

	x	y	z	Total
	1.943	-4.174	0.000	4.604
CHELPG
AIM
ESP

<r²>	225.328
(<r²>)^1/2	15.011

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

using model chemistry: B3PW91/3-21G*

States and conformations

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