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	-248.932855
Energy at 298.15K	-248.940780
HF Energy	-247.919522
Nuclear repulsion energy	211.419150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3042	25.29
2	A'	3179	3025	7.92
3	A'	3129	2977	2.47
4	A'	3116	2965	0.90
5	A'	3114	2963	21.93
6	A'	2192	2086	0.50
7	A'	1524	1450	1.30
8	A'	1500	1427	4.93
9	A'	1365	1299	2.71
10	A'	1278	1216	1.25
11	A'	1251	1190	0.15
12	A'	1136	1081	1.40
13	A'	1097	1043	0.06
14	A'	976	929	0.67
15	A'	922	877	1.53
16	A'	760	723	1.12
17	A'	579	551	0.58
18	A'	524	498	0.49
19	A'	279	266	1.04
20	A'	144	137	3.53
21	A"	3188	3034	15.66
22	A"	3116	2965	29.00
23	A"	1491	1419	2.33
24	A"	1280	1218	2.78
25	A"	1262	1201	0.22
26	A"	1246	1186	0.64
27	A"	1211	1152	0.40
28	A"	1042	992	0.01
29	A"	960	914	0.38
30	A"	949	903	2.10
31	A"	799	760	0.96
32	A"	528	502	0.00
33	A"	174	166	4.49

Atom	x (Å)	y (Å)	z (Å)
N1	1.663	2.082	0.000
C2	0.743	1.355	0.000
C3	-0.349	0.400	0.000
C4	-0.906	-1.673	0.000
C5	-0.349	-0.716	1.076
C6	-0.349	-0.716	-1.076
H7	-1.299	0.932	0.000
H8	-1.994	-1.682	0.000
H9	-0.541	-2.696	0.000
H10	0.669	-0.976	1.355
H11	-0.937	-0.537	1.972
H12	0.669	-0.976	-1.355
H13	-0.937	-0.537	-1.972

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1722	2.6224	4.5498	3.6109	3.6109	3.1774	5.2480	5.2624	3.4894	4.1845	3.4894	4.1845
C2	1.1722		1.4510	3.4484	2.5775	2.5775	2.0856	4.0887	4.2505	2.6976	3.2085	2.6976	3.2085
C3	2.6224	1.4510		2.1468	1.5508	1.5508	1.0886	2.6536	3.1025	2.1835	2.2614	2.1835	2.2614
C4	4.5498	3.4484	2.1468		1.5439	1.5439	2.6347	1.0878	1.0863	2.1919	2.2763	2.1919	2.2763
C5	3.6109	2.5775	1.5508	1.5439		2.1525	2.1858	2.1899	2.2618	1.0875	1.0866	2.6491	3.1099
C6	3.6109	2.5775	1.5508	1.5439	2.1525		2.1858	2.1899	2.2618	2.6491	3.1099	1.0875	1.0866
H7	3.1774	2.0856	1.0886	2.6347	2.1858	2.1858		2.7050	3.7067	3.0580	2.4857	3.0580	2.4857
H8	5.2480	4.0887	2.6536	1.0878	2.1899	2.1899	2.7050		1.7715	3.0705	2.5135	3.0705	2.5135
H9	5.2624	4.2505	3.1025	1.0863	2.2618	2.2618	3.7067	1.7715		2.5025	2.9512	2.5025	2.9512
H10	3.4894	2.6976	2.1835	2.1919	1.0875	2.6491	3.0580	3.0705	2.5025		1.7760	2.7108	3.7211
H11	4.1845	3.2085	2.2614	2.2763	1.0866	3.1099	2.4857	2.5135	2.9512	1.7760		3.7211	3.9445
H12	3.4894	2.6976	2.1835	2.1919	2.6491	1.0875	3.0580	3.0705	2.5025	2.7108	3.7211		1.7760
H13	4.1845	3.2085	2.2614	2.2763	3.1099	1.0866	2.4857	2.5135	2.9512	3.7211	3.9445	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.143	C2	C3	C5	118.295
C2	C3	C6	118.295	C2	C3	H7	109.588
C3	C5	C4	87.846	C3	C5	H10	110.480
C3	C5	H11	116.963	C3	C6	C4	87.846
C3	C6	H12	110.480	C3	C6	H13	116.963
C4	C5	H10	111.640	C4	C5	H11	118.815
C4	C6	H12	111.640	C4	C6	H13	118.815
C5	C3	C6	87.894	C5	C3	H7	110.588
C5	C4	C6	88.390	C5	C4	H8	111.454
C5	C4	H9	117.561	C6	C3	H7	110.588
C6	C4	H8	111.454	C6	C4	H9	117.561
H8	C4	H9	109.135	H10	C5	H11	109.546
H12	C6	H13	109.546

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2/Def2TZVPP

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

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)