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	-249.373506
Energy at 298.15K	-249.380134
Nuclear repulsion energy	194.061239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3047	14.36
2	A	3155	3024	28.34
3	A	3139	3008	1.92
4	A	3106	2977	16.35
5	A	3104	2975	2.41
6	A	3046	2919	7.01
7	A	3044	2917	23.06
8	A	2377	2278	10.42
9	A	1764	1691	2.02
10	A	1496	1434	10.76
11	A	1485	1424	7.98
12	A	1459	1398	10.02
13	A	1421	1362	2.43
14	A	1358	1301	1.31
15	A	1334	1279	0.39
16	A	1300	1246	5.65
17	A	1224	1173	0.14
18	A	1139	1092	0.69
19	A	1088	1043	4.06
20	A	1067	1023	0.26
21	A	1005	963	33.12
22	A	955	916	12.91
23	A	949	909	2.54
24	A	904	866	0.62
25	A	769	737	0.72
26	A	569	546	0.59
27	A	452	433	0.57
28	A	384	368	0.66
29	A	293	281	1.21
30	A	264	253	5.01
31	A	207	198	1.16
32	A	136	130	3.81
33	A	70	67	2.07

Atom	x (Å)	y (Å)	z (Å)
H1	3.615	0.272	0.091
H2	3.092	-1.137	-0.823
H3	2.745	-1.037	0.913
C4	2.803	-0.457	-0.012
H5	1.480	0.821	-1.233
C6	1.506	0.221	-0.322
H7	0.400	-0.457	1.334
C8	0.404	0.142	0.425
C9	-0.884	0.855	0.096
N10	-2.901	-0.805	-0.163
C11	-2.013	-0.066	-0.054
H12	-0.780	1.432	-0.830
H13	-1.145	1.571	0.888

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7590	1.7740	1.0967	2.5706	2.1489	3.5228	3.2302	4.5358	6.6092	5.6397	4.6374	4.9975
H2	1.7590		1.7734	1.0966	2.5686	2.1466	3.5156	3.2272	4.5405	6.0383	5.2722	4.6461	5.3111
H3	1.7740	1.7734		1.0934	3.1079	2.1546	2.4521	2.6663	4.1736	5.7529	4.9519	4.6436	4.6837
C4	1.0967	1.0966	1.0934		2.2075	1.4954	2.7538	2.5103	3.9145	5.7163	4.8317	4.1320	4.5285
H5	2.5706	2.5686	3.1079	2.2075		1.0915	3.0642	2.0895	2.7119	4.7945	3.7919	2.3756	3.4570
C6	2.1489	2.1466	2.1546	1.4954	1.0915		2.1034	1.3332	2.5077	4.5281	3.5410	2.6367	3.2117
H7	3.5228	3.5156	2.4521	2.7538	3.0642	2.1034		1.0891	2.2146	3.6417	2.8116	3.1059	2.5886
C8	3.2302	3.2272	2.6663	2.5103	2.0895	1.3332	1.0891		1.5086	3.4886	2.4733	2.1544	2.1578
C9	4.5358	4.5405	4.1736	3.9145	2.7119	2.5077	2.2146	1.5086		2.6260	1.4653	1.0959	1.0988
N10	6.6092	6.0383	5.7529	5.7163	4.7945	4.5281	3.6417	3.4886	2.6260		1.1608	3.1541	3.1362
C11	5.6397	5.2722	4.9519	4.8317	3.7919	3.5410	2.8116	2.4733	1.4653	1.1608		2.0892	2.0785
H12	4.6374	4.6461	4.6436	4.1320	2.3756	2.6367	3.1059	2.1544	1.0959	3.1541	2.0892		1.7622
H13	4.9975	5.3111	4.6837	4.5285	3.4570	3.2117	2.5886	2.1578	1.0988	3.1362	2.0785	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.636	H1	C4	H3	108.189
H1	C4	C6	111.065	H2	C4	H3	108.142
H2	C4	C6	110.882	H3	C4	C6	111.729
C4	C6	H5	116.287	C4	C6	C8	125.018
H5	C6	C8	118.695	C6	C8	H7	120.200
C6	C8	C9	123.755	H7	C8	C9	116.043
C8	C9	C11	112.532	C8	C9	H12	110.623
C8	C9	H13	110.721	C9	C11	N10	179.232
C11	C9	H12	108.458	C11	C9	H13	107.456
H12	C9	H13	106.825

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

using model chemistry: B3PW91/6-31G**

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	0.147
2	H	0.151
3	H	0.142
4	C	-0.429
5	H	0.118
6	C	-0.083
7	H	0.134
8	C	-0.080
9	C	-0.352
10	N	-0.481
11	C	0.358
12	H	0.184
13	H	0.192

	x	y	z	Total
	3.633	2.223	0.297	4.269
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>	234.890
(<r²>)^1/2	15.326

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

using model chemistry: B3PW91/6-31G**

States and conformations

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