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	-248.281857
Energy at 298.15K	-248.286985
Nuclear repulsion energy	199.036146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3140	0.04
2	A'	3183	3076	10.80
3	A'	3078	2975	40.47
4	A'	2334	2256	73.11
5	A'	1539	1488	3.27
6	A'	1408	1361	5.20
7	A'	1197	1157	0.42
8	A'	1142	1104	12.38
9	A'	1107	1070	4.14
10	A'	952	920	0.65
11	A'	902	872	46.10
12	A'	795	769	7.54
13	A'	610	590	24.06
14	A'	531	513	0.23
15	A'	432	417	0.83
16	A'	194	187	3.02
17	A"	3185	3079	2.28
18	A"	3082	2979	25.61
19	A"	1494	1444	0.42
20	A"	1294	1251	0.00
21	A"	1148	1109	0.13
22	A"	1092	1055	0.03
23	A"	1030	995	0.61
24	A"	944	912	0.03
25	A"	846	818	0.07
26	A"	553	534	0.30
27	A"	190	184	5.78

Atom	x (Å)	y (Å)	z (Å)
H1	-0.691	-0.054	2.077
H2	-1.534	1.330	1.231
C3	-0.978	0.401	1.138
H4	-0.691	-0.054	-2.077
H5	-1.534	1.330	-1.231
C6	-0.978	0.401	-1.138
C7	0.000	0.278	0.000
H8	-1.370	-1.586	0.000
C9	-1.273	-0.515	0.000
N10	2.447	-0.490	0.000
C11	1.343	-0.155	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8288	1.0826	4.1543	3.6839	3.2598	2.2142	2.6686	2.2057	3.7884	2.9088
H2	1.8288		1.0868	3.6839	2.4617	2.6045	2.2304	3.1695	2.2334	4.5471	3.4638
C3	1.0826	1.0868		3.2598	2.6045	2.2758	1.5052	2.3233	1.4904	3.7172	2.6437
H4	4.1543	3.6839	3.2598		1.8288	1.0826	2.2142	2.6686	2.2057	3.7884	2.9088
H5	3.6839	2.4617	2.6045	1.8288		1.0868	2.2304	3.1695	2.2334	4.5471	3.4638
C6	3.2598	2.6045	2.2758	1.0826	1.0868		1.5052	2.3233	1.4904	3.7172	2.6437
C7	2.2142	2.2304	1.5052	2.2142	2.2304	1.5052		2.3135	1.4996	2.5649	1.4111
H8	2.6686	3.1695	2.3233	2.6686	3.1695	2.3233	2.3135		1.0754	3.9718	3.0674
C9	2.2057	2.2334	1.4904	2.2057	2.2334	1.4904	1.4996	1.0754		3.7200	2.6403
N10	3.7884	4.5471	3.7172	3.7884	4.5471	3.7172	2.5649	3.9718	3.7200		1.1538
C11	2.9088	3.4638	2.6437	2.9088	3.4638	2.6437	1.4111	3.0674	2.6403	1.1538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.910	H1	C3	C7	116.709
H1	C3	C9	117.129	H2	C3	C7	117.841
H2	C3	C9	119.301	C3	C7	C6	98.221
C3	C7	C9	59.472	C3	C7	C11	130.031
C3	C9	C6	99.541	C3	C9	C7	60.449
C3	C9	H8	129.062	H4	C6	H5	114.910
H4	C6	C7	116.709	H4	C6	C9	117.129
H5	C6	C7	117.841	H5	C6	C9	119.301
C6	C7	C9	59.472	C6	C7	C11	130.031
C6	C9	C7	60.449	C6	C9	H8	129.062
C7	C3	C9	60.078	C7	C6	C9	60.078
C7	C9	H8	127.134	C7	C11	N10	178.972
C9	C7	C11	130.187

All results from a given calculation for C₅H₅N (Bicyclo[1.1.0]butane-1-carbonitrile)

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	H	0.115	0.177
2	H	0.109	0.159
3	C	-0.226	-0.353
4	H	0.115	0.177
5	H	0.109	0.159
6	C	-0.226	-0.353
7	C	0.072	0.033
8	H	0.143	0.135
9	C	-0.056	-0.026
10	N	-0.102	-0.473
11	C	-0.052	0.365

	x	y	z	Total
	-4.109	0.453	0.000	4.134
CHELPG
AIM
ESP	-4.151	0.499	0.000	4.181

	x	y	z
x	10.775	-0.873	0.000
y	-0.873	6.842	0.000
z	0.000	0.000	7.744

<r²>	144.023
(<r²>)^1/2	12.001

All results from a given calculation for C5H5N (Bicyclo[1.1.0]butane-1-carbonitrile)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅N (Bicyclo[1.1.0]butane-1-carbonitrile)