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	-249.264813
Energy at 298.15K	-249.274515
Nuclear repulsion energy	210.748971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3007	24.69
2	A'	3092	2951	24.96
3	A'	3078	2938	0.24
4	A'	3071	2931	18.18
5	A'	3064	2925	12.88
6	A'	2375	2267	6.32
7	A'	1571	1500	10.84
8	A'	1555	1485	7.11
9	A'	1546	1476	0.48
10	A'	1529	1459	6.23
11	A'	1465	1399	9.23
12	A'	1410	1346	0.27
13	A'	1393	1329	3.95
14	A'	1328	1268	3.39
15	A'	1152	1100	11.02
16	A'	1068	1019	0.24
17	A'	1029	982	0.38
18	A'	962	919	0.14
19	A'	920	878	4.85
20	A'	596	569	2.31
21	A'	392	374	0.80
22	A'	304	291	0.84
23	A'	135	129	4.11
24	A"	3153	3010	50.24
25	A"	3141	2999	0.80
26	A"	3117	2976	0.22
27	A"	3098	2957	3.48
28	A"	1568	1497	11.80
29	A"	1377	1315	0.11
30	A"	1368	1306	0.51
31	A"	1292	1233	0.17
32	A"	1185	1131	0.17
33	A"	975	931	1.74
34	A"	823	786	0.17
35	A"	755	721	8.77
36	A"	466	445	0.06
37	A"	247	235	0.08
38	A"	118	113	0.51
39	A"	91	87	3.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.412	0.000
C2	1.445	0.932	0.000
C3	1.492	2.467	0.000
C4	-0.035	-1.134	0.000
N5	-2.487	-2.049	0.000
C6	-1.395	-1.650	0.000
H7	2.525	2.827	0.000
H8	-0.528	0.783	0.885
H9	-0.528	0.783	-0.885
H10	1.969	0.546	0.884
H11	1.969	0.546	-0.884
H12	0.989	2.866	-0.887
H13	0.989	2.866	0.887
H14	0.490	-1.514	-0.885
H15	0.490	-1.514	0.885

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5357	2.5395	1.5464	3.4983	2.4893	3.4946	1.0958	1.0958	2.1624	2.1624	2.7913	2.7913	2.1751	2.1751
C2	1.5357		1.5358	2.5416	4.9337	3.8379	2.1818	2.1679	2.1679	1.0977	1.0977	2.1767	2.1767	2.7702	2.7702
C3	2.5395	1.5358		3.9115	6.0183	5.0281	1.0944	2.7747	2.7747	2.1677	2.1677	1.0953	1.0953	4.1988	4.1988
C4	1.5464	2.5416	3.9115		2.6165	1.4538	4.7171	2.1690	2.1690	2.7606	2.7606	4.2241	4.2241	1.0971	1.0971
N5	3.4983	4.9337	6.0183	2.6165		1.1627	6.9926	3.5552	3.5552	5.2312	5.2312	6.0851	6.0851	3.1518	3.1518
C6	2.4893	3.8379	5.0281	1.4538	1.1627		5.9509	2.7307	2.7307	4.1129	4.1129	5.1836	5.1836	2.0869	2.0869
H7	3.4946	2.1818	1.0944	4.7171	6.9926	5.9509		3.7796	3.7796	2.5093	2.5093	1.7743	1.7743	4.8752	4.8752
H8	1.0958	2.1679	2.7747	2.1690	3.5552	2.7307	3.7796		1.7699	2.5086	3.0696	3.1277	2.5772	3.0738	2.5130
H9	1.0958	2.1679	2.7747	2.1690	3.5552	2.7307	3.7796	1.7699		3.0696	2.5086	2.5772	3.1277	2.5130	3.0738
H10	2.1624	1.0977	2.1677	2.7606	5.2312	4.1129	2.5093	2.5086	3.0696		1.7680	3.0793	2.5190	3.0914	2.5351
H11	2.1624	1.0977	2.1677	2.7606	5.2312	4.1129	2.5093	3.0696	2.5086	1.7680		2.5190	3.0793	2.5351	3.0914
H12	2.7913	2.1767	1.0953	4.2241	6.0851	5.1836	1.7743	3.1277	2.5772	3.0793	2.5190		1.7743	4.4084	4.7513
H13	2.7913	2.1767	1.0953	4.2241	6.0851	5.1836	1.7743	2.5772	3.1277	2.5190	3.0793	1.7743		4.7513	4.4084
H14	2.1751	2.7702	4.1988	1.0971	3.1518	2.0869	4.8752	3.0738	2.5130	3.0914	2.5351	4.4084	4.7513		1.7702
H15	2.1751	2.7702	4.1988	1.0971	3.1518	2.0869	4.8752	2.5130	3.0738	2.5351	3.0914	4.7513	4.4084	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.544	C1	C2	H10	109.270
C1	C2	H11	109.270	C1	C4	C6	112.097
C1	C4	H14	109.555	C1	C4	H15	109.555
C2	C1	C4	111.099	C2	C1	H8	109.812
C2	C1	H9	109.812	C2	C3	H7	110.990
C2	C3	H12	110.531	C2	C3	H13	110.531
C3	C2	H10	109.683	C3	C2	H11	109.683
C4	C1	H8	109.160	C4	C1	H9	109.160
C4	C6	N5	179.250	C6	C4	H14	108.983
C6	C4	H15	108.983	H7	C3	H12	108.252
H7	C3	H13	108.252	H8	C1	H9	107.729
H10	C2	H11	107.292	H12	C3	H13	108.190
H14	C4	H15	107.559

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: mPW1PW91/3-21G

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	-0.405
2	C	-0.444
3	C	-0.626
4	C	-0.506
5	N	-0.504
6	C	0.365
7	H	0.219
8	H	0.238
9	H	0.238
10	H	0.219
11	H	0.219
12	H	0.217
13	H	0.217
14	H	0.276
15	H	0.276

	x	y	z	Total
	3.591	1.751	0.000	3.995
CHELPG
AIM
ESP

<r²>	257.334
(<r²>)^1/2	16.042

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)