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	-247.872493
Energy at 298.15K	-247.879498
Nuclear repulsion energy	194.673091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3318	3021	14.23
2	A	3294	2999	23.34
3	A	3259	2967	0.59
4	A	3252	2962	17.88
5	A	3221	2933	25.03
6	A	3200	2914	8.41
7	A	3165	2882	34.22
8	A	2581	2350	20.89
9	A	1887	1718	2.64
10	A	1587	1445	11.48
11	A	1574	1433	6.78
12	A	1566	1426	7.92
13	A	1523	1386	3.10
14	A	1468	1337	3.40
15	A	1433	1305	0.21
16	A	1405	1279	11.66
17	A	1318	1200	0.08
18	A	1219	1110	0.94
19	A	1164	1060	3.88
20	A	1143	1040	3.38
21	A	1085	988	48.55
22	A	1027	936	7.45
23	A	996	907	3.99
24	A	960	875	5.36
25	A	836	761	1.50
26	A	616	561	0.34
27	A	481	438	0.90
28	A	415	378	2.18
29	A	319	291	2.19
30	A	286	260	5.83
31	A	224	204	0.86
32	A	147	134	5.07
33	A	80	73	2.76

Atom	x (Å)	y (Å)	z (Å)
H1	3.605	0.275	0.113
H2	3.091	-1.109	-0.843
H3	2.738	-1.058	0.890
C4	2.805	-0.457	-0.016
H5	1.484	0.849	-1.207
C6	1.504	0.231	-0.315
H7	0.400	-0.486	1.308
C8	0.407	0.131	0.419
C9	-0.881	0.853	0.102
N10	-2.897	-0.791	-0.167
C11	-2.020	-0.076	-0.054
H12	-0.788	1.428	-0.816
H13	-1.141	1.546	0.903

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7584	1.7695	1.0916	2.5627	2.1449	3.5042	3.2157	4.5237	6.5946	5.6385	4.6364	4.9769
H2	1.7584		1.7689	1.0915	2.5587	2.1431	3.5008	3.2143	4.5301	6.0343	5.2736	4.6352	5.2923
H3	1.7695	1.7689		1.0888	3.0989	2.1531	2.4430	2.6590	4.1683	5.7396	4.9494	4.6398	4.6726
C4	1.0916	1.0915	1.0888		2.2062	1.5018	2.7453	2.5068	3.9140	5.7137	4.8402	4.1359	4.5199
H5	2.5627	2.5587	3.0989	2.2062		1.0854	3.0469	2.0776	2.7038	4.7923	3.8034	2.3776	3.4395
C6	2.1449	2.1431	2.1531	1.5018	1.0854		2.0896	1.3229	2.5000	4.5200	3.5467	2.6341	3.1952
H7	3.5042	3.5008	2.4430	2.7453	3.0469	2.0896		1.0832	2.2117	3.6249	2.8076	3.0971	2.5830
C8	3.2157	3.2143	2.6590	2.5068	2.0776	1.3229	1.0832		1.5105	3.4798	2.4815	2.1531	2.1527
C9	4.5237	4.5301	4.1683	3.9140	2.7038	2.5000	2.2117	1.5105		2.6144	1.4777	1.0877	1.0904
N10	6.5946	6.0343	5.7396	5.7137	4.7923	4.5200	3.6249	3.4798	2.6144		1.1367	3.1288	3.1121
C11	5.6385	5.2736	4.9494	4.8402	3.8034	3.5467	2.8076	2.4815	1.4777	1.1367		2.0881	2.0781
H12	4.6364	4.6352	4.6398	4.1359	2.3776	2.6341	3.0971	2.1531	1.0877	3.1288	2.0881		1.7590
H13	4.9769	5.2923	4.6726	4.5199	3.4395	3.1952	2.5830	2.1527	1.0904	3.1121	2.0781	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.305	H1	C4	H3	108.491
H1	C4	C6	110.594	H2	C4	H3	108.444
H2	C4	C6	110.456	H3	C4	C6	111.424
C4	C6	H5	116.093	C4	C6	C8	124.988
H5	C6	C8	118.919	C6	C8	H7	120.234
C6	C8	C9	123.722	H7	C8	C9	116.041
C8	C9	C11	112.281	C8	C9	H12	110.882
C8	C9	H13	110.691	C9	C11	N10	179.622
C11	C9	H12	108.000	C11	C9	H13	107.070
H12	C9	H13	107.719

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

using model chemistry: HF/aug-cc-pVDZ

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	0.067
2	H	0.068
3	H	-0.123
4	C	0.186
5	H	-0.461
6	C	0.219
7	H	-0.452
8	C	0.513
9	C	0.435
10	N	-0.314
11	C	-0.219
12	H	-0.037
13	H	0.119

	x	y	z	Total
	3.930	2.431	0.319	4.632
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>	235.542
(<r²>)^1/2	15.347

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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