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	-212.290392
Energy at 298.15K	-212.301597
HF Energy	-212.065079
Nuclear repulsion energy	187.301528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3303	2.31
2	A'	3181	3019	47.34
3	A'	3147	2988	26.51
4	A'	3117	2959	37.14
5	A'	3099	2942	17.89
6	A'	3012	2859	96.15
7	A'	1709	1622	22.18
8	A'	1552	1473	3.30
9	A'	1525	1448	1.91
10	A'	1419	1347	25.36
11	A'	1325	1258	3.61
12	A'	1268	1204	1.08
13	A'	1186	1126	8.83
14	A'	1109	1053	8.74
15	A'	987	937	13.26
16	A'	912	866	28.87
17	A'	897	851	73.97
18	A'	846	803	28.51
19	A'	682	648	0.99
20	A'	410	389	4.92
21	A'	175	166	1.72
22	A"	3570	3388	0.20
23	A"	3151	2991	10.49
24	A"	3095	2937	67.75
25	A"	1517	1440	0.92
26	A"	1379	1309	0.34
27	A"	1306	1240	0.42
28	A"	1289	1224	0.20
29	A"	1251	1187	0.33
30	A"	1192	1131	0.90
31	A"	1055	1001	0.29
32	A"	961	912	0.49
33	A"	939	891	2.01
34	A"	787	747	0.85
35	A"	395	375	12.53
36	A"	291	277	33.68

Atom	x (Å)	y (Å)	z (Å)
N1	-1.356	0.984	0.000
H2	-1.591	1.586	0.787
H3	-1.591	1.586	-0.787
C4	0.459	-0.267	-1.091
H5	-0.304	-0.361	-1.865
H6	1.455	-0.098	-1.499
C7	0.459	-0.267	1.091
H8	-0.304	-0.361	1.865
H9	1.455	-0.098	1.499
C10	0.093	0.761	0.000
H11	0.685	1.689	0.000
C12	0.459	-1.372	0.000
H13	1.336	-2.021	0.000
H14	-0.471	-1.937	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0182	1.0182	2.4598	2.5284	3.3643	2.4598	2.5284	3.3643	1.4661	2.1592	2.9746	4.0351	3.0521
H2	1.0182		1.5738	3.3414	3.5324	4.1640	2.7804	2.5708	3.5526	2.0339	2.4106	3.6845	4.7120	3.7795
H3	1.0182	1.5738		2.7804	2.5708	3.5526	3.3414	3.5324	4.1640	2.0339	2.4106	3.6845	4.7120	3.7795
C4	2.4598	3.3414	2.7804		1.0906	1.0897	2.1819	3.0539	2.7799	1.5432	2.2512	1.5528	2.2442	2.2002
H5	2.5284	3.5324	2.5708	1.0906		1.8160	3.0539	3.7291	3.8048	2.2120	2.9422	2.2543	2.9874	2.4468
H6	3.3643	4.1640	3.5526	1.0897	1.8160		2.7799	3.8048	2.9976	2.1997	2.4557	2.2053	2.4416	3.0557
C7	2.4598	2.7804	3.3414	2.1819	3.0539	2.7799		1.0906	1.0897	1.5432	2.2512	1.5528	2.2442	2.2002
H8	2.5284	2.5708	3.5324	3.0539	3.7291	3.8048	1.0906		1.8160	2.2120	2.9422	2.2543	2.9874	2.4468
H9	3.3643	3.5526	4.1640	2.7799	3.8048	2.9976	1.0897	1.8160		2.1997	2.4557	2.2053	2.4416	3.0557
C10	1.4661	2.0339	2.0339	1.5432	2.2120	2.1997	1.5432	2.2120	2.1997		1.1007	2.1644	3.0474	2.7558
H11	2.1592	2.4106	2.4106	2.2512	2.9422	2.4557	2.2512	2.9422	2.4557	1.1007		3.0694	3.7668	3.8052
C12	2.9746	3.6845	3.6845	1.5528	2.2543	2.2053	1.5528	2.2543	2.2053	2.1644	3.0694		1.0913	1.0876
H13	4.0351	4.7120	4.7120	2.2442	2.9874	2.4416	2.2442	2.9874	2.4416	3.0474	3.7668	1.0913		1.8091
H14	3.0521	3.7795	3.7795	2.2002	2.4468	3.0557	2.2002	2.4468	3.0557	2.7558	3.8052	1.0876	1.8091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	109.625	N1	C10	C7	109.625
N1	C10	H11	113.779	H2	N1	H3	101.215
H2	N1	C10	108.561	H3	N1	C10	108.561
C4	C10	C7	89.974	C4	C10	H11	115.733
C4	C12	C7	89.271	C4	C12	H13	115.040
C4	C12	H14	111.661	H5	C4	H6	112.798
H5	C4	C10	113.124	H5	C4	C12	115.936
H6	C4	C10	112.178	H6	C4	C12	111.948
C7	C10	H11	115.733	C7	C12	H13	115.040
C7	C12	H14	111.661	H8	C7	H9	112.798
H8	C7	C10	113.124	H8	C7	C12	115.936
H9	C7	C10	112.178	H9	C7	C12	111.948
C10	C4	C12	88.710	C10	C7	C12	88.710
H13	C12	H14	112.256

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B2PLYP/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	-0.768
2	H	0.309
3	H	0.309
4	C	-0.287
5	H	0.148
6	H	0.143
7	C	-0.287
8	H	0.148
9	H	0.143
10	C	-0.005
11	H	0.124
12	C	-0.288
13	H	0.143
14	H	0.168

	x	y	z
x	7.071	-0.517	0.000
y	-0.517	6.719	0.000
z	0.000	0.000	6.966

<r²>	113.432
(<r²>)^1/2	10.650

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)