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	-249.400451
Energy at 298.15K	-249.407310
Nuclear repulsion energy	197.492752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3082	8.16
2	A	3168	3048	13.00
3	A	3135	3015	29.98
4	A	3126	3007	32.37
5	A	3094	2976	1.40
6	A	3048	2932	31.54
7	A	3025	2910	18.52
8	A	2292	2205	20.80
9	A	1696	1632	15.04
10	A	1550	1491	8.77
11	A	1544	1486	8.00
12	A	1531	1473	6.19
13	A	1465	1410	1.71
14	A	1448	1393	0.30
15	A	1381	1329	1.37
16	A	1320	1270	0.05
17	A	1294	1244	0.58
18	A	1174	1130	1.16
19	A	1120	1077	2.96
20	A	1038	999	5.53
21	A	1026	987	1.71
22	A	980	943	3.76
23	A	875	842	4.49
24	A	833	801	9.44
25	A	789	759	35.27
26	A	685	659	1.00
27	A	577	555	1.36
28	A	395	380	0.04
29	A	365	351	0.12
30	A	243	234	0.78
31	A	216	207	2.59
32	A	145	140	4.23
33	A	58	56	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.778	-0.106	-0.082
N2	-2.513	-1.022	-0.031
C3	-0.900	1.017	-0.151
H4	-1.358	1.955	-0.452
C5	0.417	0.964	0.134
H6	0.987	1.888	0.044
C7	1.193	-0.252	0.554
H8	0.529	-1.122	0.616
H9	1.591	-0.084	1.567
C10	2.373	-0.554	-0.397
H11	2.013	-0.776	-1.408
H12	3.060	0.299	-0.462
H13	2.941	-1.419	-0.040

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1756	1.4272	2.1357	2.4516	3.4116	3.0416	2.6159	3.7505	4.1862	4.0714	4.8689	4.8983
N2	1.1756		2.6028	3.2206	3.5440	4.5528	3.8304	3.1126	4.5030	4.9221	4.7377	5.7434	5.4693
C3	1.4272	2.6028		1.0864	1.3489	2.0877	2.5474	2.6849	3.2196	3.6385	3.6447	4.0362	4.5499
H4	2.1357	3.2206	1.0864		2.1162	2.3983	3.5204	3.7648	4.1144	4.4962	4.4430	4.7181	5.4806
C5	2.4516	3.5440	1.3489	2.1162		1.0896	1.5024	2.1441	2.1277	2.5316	2.8200	2.7891	3.4751
H6	3.4116	4.5528	2.0877	2.3983	1.0896		2.2101	3.0983	2.5638	2.8418	3.2027	2.6600	3.8416
C7	3.0416	3.8304	2.5474	3.5204	1.5024	2.2101		1.0959	1.1008	1.5454	2.1902	2.1956	2.1840
H8	2.6159	3.1126	2.6849	3.7648	2.1441	3.0983	1.0959		1.7630	2.1790	2.5334	3.0957	2.5171
H9	3.7505	4.5030	3.2196	4.1144	2.1277	2.5638	1.1008	1.7630		2.1658	3.0832	2.5339	2.4874
C10	4.1862	4.9221	3.6385	4.4962	2.5316	2.8418	1.5454	2.1790	2.1658		1.0952	1.0967	1.0950
H11	4.0714	4.7377	3.6447	4.4430	2.8200	3.2027	2.1902	2.5334	3.0832	1.0952		1.7733	1.7734
H12	4.8689	5.7434	4.0362	4.7181	2.7891	2.6600	2.1956	3.0957	2.5339	1.0967	1.7733		1.7722
H13	4.8983	5.4693	4.5499	5.4806	3.4751	3.8416	2.1840	2.5171	2.4874	1.0950	1.7734	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.685	C1	C3	C5	124.013
N2	C1	C3	179.170	C3	C5	H6	117.379
C3	C5	C7	126.526	H4	C3	C5	120.302
C5	C7	H8	110.233	C5	C7	H9	108.653
C5	C7	C10	112.317	H6	C5	C7	116.092
C7	C10	H11	110.932	C7	C10	H12	111.273
C7	C10	H13	110.453	H8	C7	H9	106.755
H8	C7	C10	110.009	H9	C7	C10	108.695
H11	C10	H12	108.004	H11	C10	H13	108.135
H12	C10	H13	107.921

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

using model chemistry: B3LYP/6-31G

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	0.034
2	N	-0.263
3	C	-0.096
4	H	0.179
5	C	-0.035
6	H	0.139
7	C	-0.309
8	H	0.165
9	H	0.156
10	C	-0.407
11	H	0.151
12	H	0.138
13	H	0.147

	x	y	z	Total
	3.415	2.523	0.053	4.246
CHELPG
AIM
ESP

	x	y	z
x	11.516	1.224	0.639
y	1.224	7.951	-0.327
z	0.639	-0.327	5.127

<r²>	204.252
(<r²>)^1/2	14.292

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

using model chemistry: B3LYP/6-31G

States and conformations

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