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	-250.643303
Energy at 298.15K	-250.652817
Nuclear repulsion energy	210.935652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3019	25.18
2	A'	3073	2944	28.65
3	A'	3065	2937	6.14
4	A'	3058	2931	19.66
5	A'	3044	2917	23.68
6	A'	2392	2292	14.26
7	A'	1489	1427	7.76
8	A'	1477	1416	0.61
9	A'	1469	1408	0.96
10	A'	1447	1387	3.91
11	A'	1410	1351	0.64
12	A'	1401	1343	2.30
13	A'	1351	1294	2.03
14	A'	1264	1211	2.76
15	A'	1133	1085	2.88
16	A'	1094	1048	0.17
17	A'	1052	1008	0.78
18	A'	959	919	0.56
19	A'	917	879	2.61
20	A'	548	525	0.86
21	A'	387	371	0.71
22	A'	281	270	1.03
23	A'	125	120	5.11
24	A"	3142	3011	43.47
25	A"	3128	2997	12.78
26	A"	3108	2978	3.79
27	A"	3081	2952	7.88
28	A"	1476	1415	8.02
29	A"	1326	1271	0.13
30	A"	1308	1253	0.33
31	A"	1232	1181	0.10
32	A"	1127	1080	0.05
33	A"	928	890	0.96
34	A"	792	759	0.06
35	A"	742	711	5.20
36	A"	396	380	0.19
37	A"	250	240	0.12
38	A"	119	114	0.44
39	A"	89	85	3.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.407	0.000
C2	1.417	0.968	0.000
C3	1.450	2.490	0.000
C4	-0.016	-1.124	0.000
N5	-2.445	-2.103	0.000
C6	-1.366	-1.679	0.000
H7	2.482	2.868	0.000
H8	-0.550	0.773	0.881
H9	-0.550	0.773	-0.881
H10	1.960	0.585	0.881
H11	1.960	0.585	-0.881
H12	0.944	2.900	-0.887
H13	0.944	2.900	0.887
H14	0.514	-1.516	-0.883
H15	0.514	-1.516	0.883

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5236	2.5372	1.5317	3.5047	2.4941	3.4945	1.1016	1.1016	2.1560	2.1560	2.8093	2.8093	2.1775	2.1775
C2	1.5236		1.5218	2.5361	4.9344	3.8410	2.1776	2.1642	2.1642	1.1035	1.1035	2.1777	2.1777	2.7866	2.7866
C3	2.5372	1.5218		3.8999	6.0221	5.0308	1.0990	2.7791	2.7791	2.1596	2.1596	1.1006	1.1006	4.2070	4.2070
C4	1.5317	2.5361	3.8999		2.6189	1.4595	4.7090	2.1593	2.1593	2.7573	2.7573	4.2314	4.2314	1.1016	1.1016
N5	3.5047	4.9344	6.0221	2.6189		1.1596	6.9989	3.5554	3.5554	5.2353	5.2353	6.1080	6.1080	3.1432	3.1432
C6	2.4941	3.8410	5.0308	1.4595	1.1596		5.9565	2.7307	2.7307	4.1189	4.1189	5.2053	5.2053	2.0831	2.0831
H7	3.4945	2.1776	1.0990	4.7090	6.9989	5.9565		3.7890	3.7890	2.5017	2.5017	1.7754	1.7754	4.8854	4.8854
H8	1.1016	2.1642	2.7791	2.1593	3.5554	2.7307	3.7890		1.7628	2.5173	3.0728	3.1441	2.5994	3.0796	2.5242
H9	1.1016	2.1642	2.7791	2.1593	3.5554	2.7307	3.7890	1.7628		3.0728	2.5173	2.5994	3.1441	2.5242	3.0796
H10	2.1560	1.1035	2.1596	2.7573	5.2353	4.1189	2.5017	2.5173	3.0728		1.7614	3.0850	2.5281	3.1008	2.5505
H11	2.1560	1.1035	2.1596	2.7573	5.2353	4.1189	2.5017	3.0728	2.5173	1.7614		2.5281	3.0850	2.5505	3.1008
H12	2.8093	2.1777	1.1006	4.2314	6.1080	5.2053	1.7754	3.1441	2.5994	3.0850	2.5281		1.7747	4.4367	4.7768
H13	2.8093	2.1777	1.1006	4.2314	6.1080	5.2053	1.7754	2.5994	3.1441	2.5281	3.0850	1.7747		4.7768	4.4367
H14	2.1775	2.7866	4.2070	1.1016	3.1432	2.0831	4.8854	3.0796	2.5242	3.1008	2.5505	4.4367	4.7768		1.7657
H15	2.1775	2.7866	4.2070	1.1016	3.1432	2.0831	4.8854	2.5242	3.0796	2.5505	3.1008	4.7768	4.4367	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.846	C1	C2	H10	109.263
C1	C2	H11	109.263	C1	C4	C6	112.963
C1	C4	H14	110.504	C1	C4	H15	110.504
C2	C1	C4	112.212	C2	C1	H8	110.016
C2	C1	H9	110.016	C2	C3	H7	111.363
C2	C3	H12	111.271	C2	C3	H13	111.271
C3	C2	H10	109.666	C3	C2	H11	109.666
C4	C1	H8	109.071	C4	C1	H9	109.071
C4	C6	N5	179.087	C6	C4	H14	108.042
C6	C4	H15	108.042	H7	C3	H12	107.640
H7	C3	H13	107.640	H8	C1	H9	106.271
H10	C2	H11	105.897	H12	C3	H13	107.460
H14	C4	H15	106.536

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.083
2	C	-0.113
3	C	-0.068
4	C	-0.020
5	N	-0.145
6	C	-0.074
7	H	0.045
8	H	0.056
9	H	0.056
10	H	0.040
11	H	0.040
12	H	0.047
13	H	0.047
14	H	0.087
15	H	0.087

	x	y	z	Total
	3.657	1.876	0.000	4.110
CHELPG
AIM
ESP

<r²>	257.609
(<r²>)^1/2	16.050

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)