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	-211.060906
Energy at 298.15K	-211.072182
Nuclear repulsion energy	186.583443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3398	0.34
2	A'	3321	2990	119.72
3	A'	3291	2963	17.16
4	A'	3256	2931	44.00
5	A'	3234	2911	69.74
6	A'	3176	2860	98.94
7	A'	1828	1646	47.72
8	A'	1651	1487	4.20
9	A'	1628	1466	3.06
10	A'	1520	1368	29.25
11	A'	1437	1294	5.70
12	A'	1358	1222	1.26
13	A'	1282	1155	10.14
14	A'	1172	1055	11.85
15	A'	1025	923	0.38
16	A'	957	862	4.96
17	A'	898	809	9.60
18	A'	773	696	45.91
19	A'	697	628	222.69
20	A'	438	394	8.19
21	A'	130	117	1.05
22	A"	3897	3509	4.16
23	A"	3297	2968	15.95
24	A"	3231	2910	112.90
25	A"	1623	1462	5.61
26	A"	1473	1327	2.00
27	A"	1430	1288	0.14
28	A"	1394	1255	2.37
29	A"	1330	1197	2.63
30	A"	1284	1156	0.35
31	A"	1121	1009	0.07
32	A"	1028	926	1.71
33	A"	991	893	4.79
34	A"	850	766	0.04
35	A"	420	378	6.23
36	A"	259	234	39.95

Atom	x (Å)	y (Å)	z (Å)
N1	-1.364	1.023	0.000
H2	-1.729	1.438	0.832
H3	-1.729	1.438	-0.832
C4	0.475	-0.264	-1.089
H5	-0.225	-0.380	-1.905
H6	1.461	-0.077	-1.495
C7	0.475	-0.264	1.089
H8	-0.225	-0.380	1.905
H9	1.461	-0.077	1.495
C10	0.075	0.772	0.000
H11	0.660	1.688	0.000
C12	0.475	-1.377	0.000
H13	1.316	-2.057	0.000
H14	-0.440	-1.952	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		0.9991	0.9991	2.4943	2.6259	3.3800	2.4943	2.6259	3.3800	1.4607	2.1309	3.0228	4.0822	3.1151
H2	0.9991		1.6643	3.3828	3.6140	4.2292	2.7961	2.5921	3.5931	2.0953	2.5424	3.6702	4.7092	3.7212
H3	0.9991	1.6643		2.7961	2.5921	3.5931	3.3828	3.6140	4.2292	2.0953	2.5424	3.6702	4.7092	3.7212
C4	2.4943	3.3828	2.7961		1.0813	1.0832	2.1780	3.0773	2.7722	1.5555	2.2434	1.5570	2.2599	2.2073
H5	2.6259	3.6140	2.5921	1.0813		1.7618	3.0773	3.8109	3.8075	2.2469	2.9484	2.2614	2.9692	2.4797
H6	3.3800	4.2292	3.5931	1.0832	1.7618		2.7722	3.8075	2.9896	2.2082	2.4477	2.2133	2.4853	3.0606
C7	2.4943	2.7961	3.3828	2.1780	3.0773	2.7722		1.0813	1.0832	1.5555	2.2434	1.5570	2.2599	2.2073
H8	2.6259	2.5921	3.6140	3.0773	3.8109	3.8075	1.0813		1.7618	2.2469	2.9484	2.2614	2.9692	2.4797
H9	3.3800	3.5931	4.2292	2.7722	3.8075	2.9896	1.0832	1.7618		2.2082	2.4477	2.2133	2.4853	3.0606
C10	1.4607	2.0953	2.0953	1.5555	2.2469	2.2082	1.5555	2.2469	2.2082		1.0871	2.1860	3.0892	2.7729
H11	2.1309	2.5424	2.5424	2.2434	2.9484	2.4477	2.2434	2.9484	2.4477	1.0871		3.0709	3.8022	3.8033
C12	3.0228	3.6702	3.6702	1.5570	2.2614	2.2133	1.5570	2.2614	2.2133	2.1860	3.0709		1.0817	1.0804
H13	4.0822	4.7092	4.7092	2.2599	2.9692	2.4853	2.2599	2.9692	2.4853	3.0892	3.8022	1.0817		1.7589
H14	3.1151	3.7212	3.7212	2.2073	2.4797	3.0606	2.2073	2.4797	3.0606	2.7729	3.8033	1.0804	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	111.539	N1	C10	C7	111.539
N1	C10	H11	112.697	H2	N1	H3	112.799
H2	N1	C10	115.543	H3	N1	C10	115.543
C4	C10	C7	88.869	C4	C10	H11	115.046
C4	C12	C7	88.766	C4	C12	H13	116.693
C4	C12	H14	112.374	H5	C4	H6	108.963
H5	C4	C10	115.716	H5	C4	C12	116.840
H6	C4	C10	112.382	H6	C4	C12	112.689
C7	C10	H11	115.046	C7	C12	H13	116.693
C7	C12	H14	112.374	H8	C7	H9	108.963
H8	C7	C10	115.716	H8	C7	C12	116.840
H9	C7	C10	112.382	H9	C7	C12	112.689
C10	C4	C12	89.227	C10	C7	C12	89.227
H13	C12	H14	108.875

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: HF/SDD

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	-0.790
2	H	0.305
3	H	0.305
4	C	-0.378
5	H	0.184
6	H	0.172
7	C	-0.378
8	H	0.184
9	H	0.172
10	C	0.020
11	H	0.176
12	C	-0.345
13	H	0.182
14	H	0.191

	x	y	z	Total
	0.357	1.168	0.000	1.222
CHELPG
AIM
ESP

	x	y	z
x	6.468	-0.472	0.000
y	-0.472	6.547	0.000
z	0.000	0.000	6.871

<r²>	115.508
(<r²>)^1/2	10.747

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)