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	-247.933376
Energy at 298.15K	-247.940552
HF Energy	-247.933376
Nuclear repulsion energy	200.106573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3349	3030	3.33
2	A	3296	2982	11.23
3	A	3237	2928	28.41
4	A	3231	2923	38.97
5	A	3211	2905	13.30
6	A	3161	2860	21.82
7	A	3159	2857	28.30
8	A	2569	2324	48.21
9	A	1831	1656	26.49
10	A	1624	1469	6.83
11	A	1615	1461	5.36
12	A	1605	1452	3.77
13	A	1543	1396	1.38
14	A	1536	1389	0.82
15	A	1462	1322	6.01
16	A	1402	1268	0.24
17	A	1355	1225	1.56
18	A	1237	1119	0.50
19	A	1196	1081	3.54
20	A	1116	1010	1.87
21	A	1081	978	2.95
22	A	1015	918	5.46
23	A	909	822	4.01
24	A	868	785	13.20
25	A	836	756	33.36
26	A	721	652	1.63
27	A	624	565	0.61
28	A	439	397	0.91
29	A	402	364	0.04
30	A	264	239	1.03
31	A	237	214	2.80
32	A	161	146	5.76
33	A	61	55	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.761	-0.128	-0.079
N2	-2.465	-1.008	-0.029
C3	-0.887	1.013	-0.154
H4	-1.352	1.929	-0.459
C5	0.402	0.959	0.129
H6	0.957	1.877	0.035
C7	1.186	-0.241	0.561
H8	0.535	-1.100	0.657
H9	1.592	-0.037	1.548
C10	2.335	-0.554	-0.400
H11	1.959	-0.796	-1.387
H12	3.009	0.290	-0.494
H13	2.907	-1.399	-0.040

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1285	1.4395	2.1314	2.4301	3.3797	3.0176	2.5996	3.7282	4.1299	3.9996	4.8063	4.8376
N2	1.1285		2.5679	3.1704	3.4815	4.4771	3.7773	3.0795	4.4603	4.8358	4.6336	5.6457	5.3864
C3	1.4395	2.5679		1.0717	1.3208	2.0451	2.5259	2.6726	3.1851	3.5903	3.5904	3.9769	4.4967
H4	2.1314	3.1704	1.0717		2.0891	2.3623	3.4917	3.7390	4.0698	4.4450	4.3877	4.6593	5.4212
C5	2.4301	3.4815	1.3208	2.0891		1.0765	1.4974	2.1297	2.1030	2.5104	2.7933	2.7626	3.4443
H6	3.3797	4.4771	2.0451	2.3623	1.0765		2.1946	3.0700	2.5213	2.8272	3.1887	2.6473	3.8129
C7	3.0176	3.7773	2.5259	3.4917	1.4974	2.1946		1.0812	1.0861	1.5303	2.1684	2.1730	2.1597
H8	2.5996	3.0795	2.6726	3.7390	2.1297	3.0700	1.0812		1.7433	2.1570	2.5096	3.0621	2.4899
H9	3.7282	4.4603	3.1851	4.0698	2.1030	2.5213	1.0861	1.7433		2.1472	3.0530	2.5068	2.4705
C10	4.1299	4.8358	3.5903	4.4450	2.5104	2.8272	1.5303	2.1570	2.1472		1.0831	1.0842	1.0825
H11	3.9996	4.6336	3.5904	4.3877	2.7933	3.1887	2.1684	2.5096	3.0530	1.0831		1.7541	1.7534
H12	4.8063	5.6457	3.9769	4.6593	2.7626	2.6473	2.1730	3.0621	2.5068	1.0842	1.7541		1.7521
H13	4.8376	5.3864	4.4967	5.4212	3.4443	3.8129	2.1597	2.4899	2.4705	1.0825	1.7534	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.370	C1	C3	C5	123.319
N2	C1	C3	178.701	C3	C5	H6	116.727
C3	C5	C7	127.234	H4	C3	C5	121.310
C5	C7	H8	110.321	C5	C7	H9	107.917
C5	C7	C10	112.018	H6	C5	C7	116.038
C7	C10	H11	110.985	C7	C10	H12	111.286
C7	C10	H13	110.326	H8	C7	H9	107.104
H8	C7	C10	110.192	H9	C7	C10	109.131
H11	C10	H12	108.066	H11	C10	H13	108.130
H12	C10	H13	107.926

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

using model chemistry: HF/daug-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	0.874
2	N	-1.308
3	C	-0.271
4	H	0.407
5	C	-0.468
6	H	0.562
7	C	-0.253
8	H	0.310
9	H	0.195
10	C	-1.226
11	H	0.448
12	H	0.416
13	H	0.314

	x	y	z	Total
	3.735	2.691	0.082	4.605
CHELPG
AIM
ESP

	x	y	z
x	12.380	0.806	0.351
y	0.806	8.820	-0.110
z	0.351	-0.110	7.197

<r²>	200.028
(<r²>)^1/2	14.143

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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