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	-249.552841
Energy at 298.15K	-249.559504
Nuclear repulsion energy	194.563448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3037	13.36
2	A	3116	3013	22.04
3	A	3094	2992	5.25
4	A	3067	2966	1.67
5	A	3059	2958	13.67
6	A	3017	2918	7.10
7	A	3016	2917	20.95
8	A	2351	2273	13.19
9	A	1734	1676	1.98
10	A	1492	1443	12.36
11	A	1481	1432	7.32
12	A	1462	1414	9.57
13	A	1418	1371	2.48
14	A	1358	1313	2.45
15	A	1338	1294	0.52
16	A	1305	1262	6.94
17	A	1229	1188	0.12
18	A	1135	1098	0.65
19	A	1074	1038	1.25
20	A	1068	1032	4.89
21	A	1003	969	39.64
22	A	957	926	9.93
23	A	936	906	2.12
24	A	900	870	1.54
25	A	777	751	0.66
26	A	572	553	0.51
27	A	452	437	0.56
28	A	379	367	0.94
29	A	295	285	1.44
30	A	266	257	5.38
31	A	207	201	1.03
32	A	137	133	4.16
33	A	71	69	2.43

Atom	x (Å)	y (Å)	z (Å)
H1	3.609	0.273	0.095
H2	3.091	-1.124	-0.828
H3	2.744	-1.041	0.903
C4	2.802	-0.455	-0.014
H5	1.480	0.829	-1.221
C6	1.504	0.224	-0.318
H7	0.400	-0.467	1.323
C8	0.406	0.138	0.422
C9	-0.885	0.850	0.098
N10	-2.897	-0.798	-0.164
C11	-2.014	-0.069	-0.053
H12	-0.783	1.428	-0.823
H13	-1.143	1.558	0.892

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7529	1.7683	1.0928	2.5643	2.1457	3.5141	3.2222	4.5302	6.5980	5.6349	4.6327	4.9865
H2	1.7529		1.7678	1.0927	2.5619	2.1434	3.5065	3.2190	4.5339	6.0327	5.2695	4.6383	5.2986
H3	1.7683	1.7678		1.0895	3.0999	2.1518	2.4493	2.6624	4.1706	5.7462	4.9497	4.6383	4.6762
C4	1.0928	1.0927	1.0895		2.2034	1.4960	2.7481	2.5060	3.9120	5.7103	4.8309	4.1289	4.5203
H5	2.5643	2.5619	3.0999	2.2034		1.0873	3.0524	2.0810	2.7073	4.7868	3.7913	2.3739	3.4458
C6	2.1457	2.1434	2.1518	1.4960	1.0873		2.0948	1.3268	2.5040	4.5200	3.5398	2.6330	3.2015
H7	3.5141	3.5065	2.4493	2.7481	3.0524	2.0948		1.0851	2.2108	3.6319	2.8073	3.0974	2.5827
C8	3.2222	3.2190	2.6624	2.5060	2.0810	1.3268	1.0851		1.5094	3.4823	2.4749	2.1510	2.1534
C9	4.5302	4.5339	4.1706	3.9120	2.7073	2.5040	2.2108	1.5094		2.6139	1.4640	1.0914	1.0944
N10	6.5980	6.0327	5.7462	5.7103	4.7868	4.5200	3.6319	3.4823	2.6139		1.1499	3.1388	3.1207
C11	5.6349	5.2695	4.9497	4.8309	3.7913	3.5398	2.8073	2.4749	1.4640	1.1499		2.0849	2.0734
H12	4.6327	4.6383	4.6383	4.1289	2.3739	2.6330	3.0974	2.1510	1.0914	3.1388	2.0849		1.7567
H13	4.9865	5.2986	4.6762	4.5203	3.4458	3.2015	2.5827	2.1534	1.0944	3.1207	2.0734	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.659	H1	C4	H3	108.250
H1	C4	C6	111.004	H2	C4	H3	108.209
H2	C4	C6	110.829	H3	C4	C6	111.700
C4	C6	H5	116.173	C4	C6	C8	125.079
H5	C6	C8	118.748	C6	C8	H7	120.238
C6	C8	C9	123.847	H7	C8	C9	115.914
C8	C9	C11	112.666	C8	C9	H12	110.562
C8	C9	H13	110.578	C9	C11	N10	179.449
C11	C9	H12	108.465	C11	C9	H13	107.389
H12	C9	H13	106.960

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	H	0.158
2	H	0.158
3	H	0.136
4	C	-0.442
5	H	0.123
6	C	-0.154
7	H	0.133
8	C	-0.152
9	C	-0.035
10	N	-0.966
11	C	0.683
12	H	0.167
13	H	0.192

	x	y	z	Total
	3.784	2.310	0.308	4.443
CHELPG
AIM
ESP

	x	y	z
x	13.410	0.440	-0.619
y	0.440	8.383	-0.139
z	-0.619	-0.139	7.975

<r²>	235.202
(<r²>)^1/2	15.336

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)