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	-249.465413
Energy at 298.15K	-249.473278
Nuclear repulsion energy	210.330882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3026	43.65
2	A'	3127	3004	9.52
3	A'	3087	2966	1.71
4	A'	3078	2957	8.70
5	A'	3076	2955	24.70
6	A'	2357	2265	14.46
7	A'	1526	1466	0.70
8	A'	1502	1443	2.93
9	A'	1364	1311	2.04
10	A'	1289	1238	0.56
11	A'	1244	1195	0.18
12	A'	1132	1087	2.12
13	A'	1074	1032	0.03
14	A'	961	923	0.52
15	A'	899	864	1.73
16	A'	755	725	1.53
17	A'	593	570	1.05
18	A'	529	508	0.69
19	A'	263	252	1.90
20	A'	125	120	2.82
21	A"	3142	3019	12.05
22	A"	3083	2962	46.63
23	A"	1495	1436	1.19
24	A"	1288	1238	1.15
25	A"	1265	1216	0.15
26	A"	1249	1200	0.20
27	A"	1216	1168	0.29
28	A"	1036	995	0.08
29	A"	951	914	0.28
30	A"	941	904	1.57
31	A"	794	763	1.02
32	A"	539	518	0.01
33	A"	181	174	4.79

Atom	x (Å)	y (Å)	z (Å)
N1	1.619	2.126	0.000
C2	0.734	1.372	0.000
C3	-0.352	0.401	0.000
C4	-0.850	-1.711	0.000
C5	-0.352	-0.722	1.087
C6	-0.352	-0.722	-1.087
H7	-1.307	0.938	0.000
H8	-1.940	-1.800	0.000
H9	-0.418	-2.714	0.000
H10	0.665	-0.950	1.414
H11	-0.980	-0.554	1.965
H12	0.665	-0.950	-1.414
H13	-0.980	-0.554	-1.965

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1620	2.6194	4.5621	3.6300	3.6300	3.1576	5.2988	5.2509	3.5167	4.2184	3.5167	4.2184
C2	1.1620		1.4576	3.4661	2.5977	2.5977	2.0869	4.1492	4.2455	2.7194	3.2419	2.7194	3.2419
C3	2.6194	1.4576		2.1694	1.5627	1.5627	1.0950	2.7138	3.1155	2.2043	2.2731	2.2043	2.2731
C4	4.5621	3.4661	2.1694		1.5511	1.5511	2.6875	1.0941	1.0923	2.2075	2.2840	2.2075	2.2840
C5	3.6300	2.5977	1.5627	1.5511		2.1736	2.2015	2.2055	2.2701	1.0929	1.0923	2.7093	3.1203
C6	3.6300	2.5977	1.5627	1.5511	2.1736		2.2015	2.2055	2.2701	2.7093	3.1203	1.0929	1.0923
H7	3.1576	2.0869	1.0950	2.6875	2.2015	2.2015		2.8099	3.7583	3.0742	2.4888	3.0742	2.4888
H8	5.2988	4.1492	2.7138	1.0941	2.2055	2.2055	2.8099		1.7757	3.0838	2.5174	3.0838	2.5174
H9	5.2509	4.2455	3.1155	1.0923	2.2701	2.2701	3.7583	1.7757		2.5068	2.9737	2.5068	2.9737
H10	3.5167	2.7194	2.2043	2.2075	1.0929	2.7093	3.0742	3.0838	2.5068		1.7794	2.8275	3.7788
H11	4.2184	3.2419	2.2731	2.2840	1.0923	3.1203	2.4888	2.5174	2.9737	1.7794		3.7788	3.9304
H12	3.5167	2.7194	2.2043	2.2075	2.7093	1.0929	3.0742	3.0838	2.5068	2.8275	3.7788		1.7794
H13	4.2184	3.2419	2.2731	2.2840	3.1203	1.0923	2.4888	2.5174	2.9737	3.7788	3.9304	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.643	C2	C3	C5	118.608
C2	C3	C6	118.608	C2	C3	H7	108.854
C3	C5	C4	88.321	C3	C5	H10	110.970
C3	C5	H11	116.659	C3	C6	C4	88.321
C3	C6	H12	110.970	C3	C6	H13	116.659
C4	C5	H10	112.046	C4	C5	H11	118.510
C4	C6	H12	112.046	C4	C6	H13	118.510
C5	C3	C6	88.128	C5	C3	H7	110.629
C5	C4	C6	88.959	C5	C4	H8	111.813
C5	C4	H9	117.300	C6	C3	H7	110.629
C6	C4	H8	111.813	C6	C4	H9	117.300
H8	C4	H9	108.613	H10	C5	H11	109.038
H12	C6	H13	109.038

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/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	N	-0.474
2	C	0.331
3	C	-0.140
4	C	-0.202
5	C	-0.180
6	C	-0.180
7	H	0.143
8	H	0.111
9	H	0.110
10	H	0.125
11	H	0.115
12	H	0.125
13	H	0.115

	x	y	z	Total
	-2.894	-3.010	0.000	4.175
CHELPG
AIM
ESP

	x	y	z
x	7.918	1.792	0.000
y	1.792	8.638	0.000
z	0.000	0.000	6.843

<r²>	168.385
(<r²>)^1/2	12.976

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)