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	-249.176658
Energy at 298.15K	-249.183299
HF Energy	-248.910268
Nuclear repulsion energy	193.761090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3037	15.42
2	A	3178	3016	26.17
3	A	3159	2999	5.34
4	A	3132	2973	18.85
5	A	3127	2968	2.93
6	A	3076	2919	7.74
7	A	3073	2917	22.88
8	A	2304	2187	1.89
9	A	1762	1673	1.31
10	A	1541	1463	9.06
11	A	1529	1452	6.77
12	A	1509	1432	8.03
13	A	1463	1389	2.16
14	A	1389	1318	1.60
15	A	1358	1289	0.12
16	A	1334	1266	7.28
17	A	1252	1188	0.10
18	A	1159	1100	0.78
19	A	1097	1041	2.61
20	A	1094	1038	0.23
21	A	1013	962	30.78
22	A	978	928	9.28
23	A	948	900	3.66
24	A	916	869	0.93
25	A	773	734	0.62
26	A	568	539	0.57
27	A	454	431	0.47
28	A	375	356	0.75
29	A	293	278	1.03
30	A	266	253	4.69
31	A	208	197	0.98
32	A	137	130	3.71
33	A	73	69	2.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.758	0.146	-0.010
H2	2.967	-1.104	-0.857
H3	2.979	-1.076	0.894
C4	2.849	-0.440	-0.029
H5	1.793	1.432	-0.055
C6	1.627	0.351	0.030
H7	0.200	-1.185	0.033
C8	0.406	-0.084	0.013
C9	-0.876	0.805	-0.005
N10	-3.051	-0.677	0.000
C11	-2.101	-0.013	-0.013
H12	-0.886	1.401	-0.880
H13	-0.888	1.407	0.895

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7045	1.7079	1.0815	2.3488	2.1413	3.7989	3.3603	4.6806	6.8591	5.8621	4.8888	4.8986
H2	1.7045		1.7511	1.0678	2.9064	2.1671	2.9070	2.8903	4.3742	6.0938	5.2526	4.5954	4.9225
H3	1.7079	1.7511		1.1279	2.9314	2.1464	2.9108	2.8948	4.3818	6.1089	5.2688	4.9211	4.5949
C4	1.0815	1.0678	1.1279		2.1492	1.4567	2.7524	2.4696	3.9276	5.9054	4.9693	4.2504	4.2697
H5	2.3488	2.9064	2.9314	2.1492		1.0972	3.0647	2.0556	2.7421	5.2839	4.1546	2.8033	2.8448
C6	2.1413	2.1671	2.1464	1.4567	1.0972		2.0961	1.2962	2.5440	4.7900	3.7467	2.8718	2.8617
H7	3.7989	2.9070	2.9108	2.7524	3.0647	2.0961		1.1205	2.2625	3.2913	2.5834	2.9499	2.9404
C8	3.3603	2.8903	2.8948	2.4696	2.0556	1.2962	1.1205		1.5596	3.5078	2.5087	2.1612	2.1621
C9	4.6806	4.3742	4.3818	3.9276	2.7421	2.5440	2.2625	1.5596		2.6323	1.4739	1.0594	1.0826
N10	6.8591	6.0938	6.1089	5.9054	5.2839	4.7900	3.2913	3.5078	2.6323		1.1586	3.1279	3.1342
C11	5.8621	5.2526	5.2688	4.9693	4.1546	3.7467	2.5834	2.5087	1.4739	1.1586		2.0572	2.0771
H12	4.8888	4.5954	4.9211	4.2504	2.8033	2.8718	2.9499	2.1612	1.0594	3.1279	2.0572		1.7753
H13	4.8986	4.9225	4.5949	4.2697	2.8448	2.8617	2.9404	2.1621	1.0826	3.1342	2.0771	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	104.932	H1	C4	H3	101.225
H1	C4	C6	114.238	H2	C4	H3	105.753
H2	C4	C6	117.444	H3	C4	C6	111.658
C4	C6	H5	113.859	C4	C6	C8	127.453
H5	C6	C8	118.146	C6	C8	H7	120.121
C6	C8	C9	125.697	H7	C8	C9	114.168
C8	C9	C11	111.547	C8	C9	H12	109.732
C8	C9	H13	108.476	C9	C11	N10	178.448
C11	C9	H12	107.463	C11	C9	H13	107.693
H12	C9	H13	111.942

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

using model chemistry: B2PLYP/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	H	0.169
2	H	0.173
3	H	0.169
4	C	-0.504
5	H	0.153
6	C	-0.110
7	H	0.169
8	C	-0.119
9	C	-0.398
10	N	-0.471
11	C	0.342
12	H	0.212
13	H	0.215

	x	y	z
x	11.201	0.455	-0.824
y	0.455	6.465	-0.380
z	-0.824	-0.380	6.328

<r²>	235.429
(<r²>)^1/2	15.344

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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