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	-249.346178
Energy at 298.15K	-249.352660
HF Energy	-249.346178
Nuclear repulsion energy	192.256848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3058	21.81
2	A	3056	3031	34.40
3	A	3038	3013	3.43
4	A	2998	2973	22.70
5	A	2997	2972	4.76
6	A	2956	2932	28.82
7	A	2945	2921	11.54
8	A	2264	2245	6.06
9	A	1691	1677	1.83
10	A	1483	1471	8.06
11	A	1472	1460	5.96
12	A	1448	1436	6.72
13	A	1404	1392	1.33
14	A	1333	1322	1.86
15	A	1311	1301	0.34
16	A	1281	1271	10.85
17	A	1205	1195	0.13
18	A	1111	1102	0.70
19	A	1047	1039	0.37
20	A	1038	1030	2.85
21	A	977	969	24.18
22	A	940	933	9.96
23	A	907	900	2.89
24	A	876	869	0.87
25	A	744	738	0.60
26	A	552	547	0.72
27	A	438	434	0.43
28	A	368	365	0.56
29	A	284	282	0.91
30	A	257	254	4.26
31	A	207	205	1.12
32	A	133	132	3.42
33	A	70	69	1.91

Atom	x (Å)	y (Å)	z (Å)
H1	3.651	0.271	0.089
H2	3.122	-1.155	-0.820
H3	2.774	-1.041	0.928
C4	2.832	-0.464	-0.009
H5	1.504	0.814	-1.250
C6	1.521	0.221	-0.326
H7	0.398	-0.440	1.349
C8	0.408	0.153	0.427
C9	-0.897	0.869	0.092
N10	-2.922	-0.822	-0.161
C11	-2.037	-0.066	-0.053
H12	-0.794	1.443	-0.844
H13	-1.161	1.592	0.886

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7719	1.7863	1.1045	2.5883	2.1706	3.5597	3.2630	4.5871	6.6682	5.6997	4.6910	5.0530
H2	1.7719		1.7858	1.1044	2.5851	2.1684	3.5549	3.2612	4.5920	6.0897	5.3286	4.7004	5.3671
H3	1.7863	1.7858		1.1012	3.1299	2.1754	2.4867	2.6974	4.2218	5.8037	5.0061	4.6949	4.7348
C4	1.1045	1.1044	1.1012		2.2225	1.5130	2.7873	2.5396	3.9618	5.7677	4.8858	4.1819	4.5798
H5	2.5883	2.5851	3.1299	2.2225		1.0987	3.0903	2.1097	2.7511	4.8432	3.8399	2.4171	3.5027
C6	2.1706	2.1684	2.1754	1.5130	1.0987		2.1216	1.3455	2.5380	4.5670	3.5799	2.6690	3.2467
H7	3.5597	3.5549	2.4867	2.7873	3.0903	2.1216		1.0963	2.2296	3.6675	2.8350	3.1268	2.6029
C8	3.2630	3.2612	2.6974	2.5396	2.1097	1.3455	1.0963		1.5255	3.5190	2.5009	2.1735	2.1779
C9	4.5871	4.5920	4.2218	3.9618	2.7511	2.5380	2.2296	1.5255		2.6509	1.4818	1.1027	1.1058
N10	6.6682	6.0897	5.8037	5.7677	4.8432	4.5670	3.6675	3.5190	2.6509		1.1693	3.1826	3.1670
C11	5.6997	5.3286	5.0061	4.8858	3.8399	3.5799	2.8350	2.5009	1.4818	1.1693		2.1089	2.0979
H12	4.6910	4.7004	4.6949	4.1819	2.4171	2.6690	3.1268	2.1735	1.1027	3.1826	2.1089		1.7744
H13	5.0530	5.3671	4.7348	4.5798	3.5027	3.2467	2.6029	2.1779	1.1058	3.1670	2.0979	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.673	H1	C4	H3	108.161
H1	C4	C6	111.086	H2	C4	H3	108.130
H2	C4	C6	110.924	H3	C4	C6	111.672
C4	C6	H5	115.734	C4	C6	C8	125.262
H5	C6	C8	119.004	C6	C8	H7	120.313
C6	C8	C9	124.147	H7	C8	C9	115.539
C8	C9	C11	112.521	C8	C9	H12	110.549
C8	C9	H13	110.711	C9	C11	N10	178.797
C11	C9	H12	108.474	C11	C9	H13	107.447
H12	C9	H13	106.922

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

using model chemistry: BLYP/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	0.148
2	H	0.152
3	H	0.145
4	C	-0.452
5	H	0.106
6	C	-0.053
7	H	0.119
8	C	-0.055
9	C	-0.367
10	N	-0.460
11	C	0.358
12	H	0.177
13	H	0.182

	x	y	z	Total
	3.524	2.155	0.278	4.140
CHELPG
AIM
ESP

	x	y	z
x	12.095	0.444	-0.821
y	0.444	6.728	-0.402
z	-0.821	-0.402	6.523

<r²>	238.913
(<r²>)^1/2	15.457

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

using model chemistry: BLYP/6-31G*

States and conformations

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