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	-43.498535
Energy at 298.15K	-43.507932
Nuclear repulsion energy	114.495635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	2994	59.15
2	A'	3010	2933	43.73
3	A'	3000	2923	16.64
4	A'	2983	2907	27.69
5	A'	2973	2897	44.78
6	A'	2233	2176	11.38
7	A'	1534	1495	13.13
8	A'	1520	1481	1.26
9	A'	1513	1474	1.57
10	A'	1499	1461	5.00
11	A'	1434	1397	5.13
12	A'	1393	1358	0.43
13	A'	1360	1325	2.97
14	A'	1293	1260	0.18
15	A'	1126	1097	5.85
16	A'	1068	1041	0.16
17	A'	1015	989	0.57
18	A'	924	900	0.11
19	A'	893	870	5.51
20	A'	525	512	3.42
21	A'	376	366	0.66
22	A'	275	268	0.44
23	A'	124	121	5.11
24	A"	3075	2997	128.84
25	A"	3065	2987	3.84
26	A"	3043	2966	1.90
27	A"	3010	2933	10.19
28	A"	1522	1483	9.30
29	A"	1328	1294	0.15
30	A"	1311	1278	0.35
31	A"	1245	1213	0.00
32	A"	1149	1120	0.21
33	A"	943	919	0.61
34	A"	801	781	0.13
35	A"	740	721	4.94
36	A"	367	357	0.07
37	A"	229	224	0.08
38	A"	105	102	0.12
39	A"	80	78	4.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.359	0.000
C2	1.518	0.679	0.000
C3	1.805	2.203	0.000
C4	-0.270	-1.179	0.000
N5	-2.876	-1.750	0.000
C6	-1.717	-1.508	0.000
H7	2.885	2.401	0.000
H8	-0.477	0.809	0.882
H9	-0.477	0.809	-0.882
H10	1.989	0.217	0.883
H11	1.989	0.217	-0.883
H12	1.374	2.686	-0.888
H13	1.374	2.686	0.888
H14	0.191	-1.643	-0.883
H15	0.191	-1.643	0.883

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5517	2.5800	1.5612	3.5664	2.5367	3.5345	1.0993	1.0993	2.1808	2.1808	2.8448	2.8448	2.1965	2.1965
C2	1.5517		1.5505	2.5783	5.0210	3.9055	2.1986	2.1856	2.1856	1.1018	1.1018	2.1999	2.1999	2.8168	2.8168
C3	2.5800	1.5505		3.9670	6.1264	5.1160	1.0980	2.8156	2.8156	2.1808	2.1808	1.0991	1.0991	4.2632	4.2632
C4	1.5612	2.5783	3.9670		2.6684	1.4848	4.7715	2.1845	2.1845	2.7982	2.7982	4.2930	4.2930	1.0990	1.0990
N5	3.5664	5.0210	6.1264	2.6684		1.1837	7.1006	3.6168	3.6168	5.3216	5.3216	6.2073	6.2073	3.1935	3.1935
C6	2.5367	3.9055	5.1160	1.4848	1.1837		6.0383	2.7720	2.7720	4.1826	4.1826	5.2855	5.2855	2.1072	2.1072
H7	3.5345	2.1986	1.0980	4.7715	7.1006	6.0383		3.8230	3.8230	2.5203	2.5203	1.7754	1.7754	4.9391	4.9391
H8	1.0993	2.1856	2.8156	2.1845	3.6168	2.7720	3.8230		1.7649	2.5361	3.0899	3.1757	2.6365	3.0944	2.5411
H9	1.0993	2.1856	2.8156	2.1845	3.6168	2.7720	3.8230	1.7649		3.0899	2.5361	2.6365	3.1757	2.5411	3.0944
H10	2.1808	1.1018	2.1808	2.7982	5.3216	4.1826	2.5203	2.5361	3.0899		1.7653	3.1002	2.5450	3.1326	2.5874
H11	2.1808	1.1018	2.1808	2.7982	5.3216	4.1826	2.5203	3.0899	2.5361	1.7653		2.5450	3.1002	2.5874	3.1326
H12	2.8448	2.1999	1.0991	4.2930	6.2073	5.2855	1.7754	3.1757	2.6365	3.1002	2.5450		1.7756	4.4883	4.8251
H13	2.8448	2.1999	1.0991	4.2930	6.2073	5.2855	1.7754	2.6365	3.1757	2.5450	3.1002	1.7756		4.8251	4.4883
H14	2.1965	2.8168	4.2632	1.0990	3.1935	2.1072	4.9391	3.0944	2.5411	3.1326	2.5874	4.4883	4.8251		1.7667
H15	2.1965	2.8168	4.2632	1.0990	3.1935	2.1072	4.9391	2.5411	3.0944	2.5874	3.1326	4.8251	4.4883	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.541	C1	C2	H10	109.373
C1	C2	H11	109.373	C1	C4	C6	112.751
C1	C4	H14	110.106	C1	C4	H15	110.106
C2	C1	C4	111.846	C2	C1	H8	109.888
C2	C1	H9	109.888	C2	C3	H7	111.068
C2	C3	H12	111.114	C2	C3	H13	111.114
C3	C2	H10	109.451	C3	C2	H11	109.451
C4	C1	H8	109.150	C4	C1	H9	109.150
C4	C6	N5	178.986	C6	C4	H14	108.354
C6	C4	H15	108.354	H7	C3	H12	107.816
H7	C3	H13	107.816	H8	C1	H9	106.781
H10	C2	H11	106.468	H12	C3	H13	107.755
H14	C4	H15	106.978

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3LYP/CEP-121G

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	-0.266
2	C	-0.193
3	C	-0.477
4	C	-0.289
5	N	0.244
6	C	-0.376
7	H	0.154
8	H	0.147
9	H	0.147
10	H	0.129
11	H	0.129
12	H	0.146
13	H	0.146
14	H	0.180
15	H	0.180

	x	y	z	Total
	4.183	1.304	0.000	4.382
CHELPG
AIM
ESP

	x	y	z
x	10.877	1.602	0.000
y	1.602	8.817	0.000
z	0.000	0.000	7.330

<r²>	208.304
(<r²>)^1/2	14.433

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)