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	-212.361612
Energy at 298.15K	-212.355246
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3310	4.04
2	A'	3142	3017	58.89
3	A'	3111	2987	23.28
4	A'	3083	2961	38.16
5	A'	3068	2946	19.69
6	A'	2968	2850	103.90
7	A'	1691	1624	19.97
8	A'	1531	1470	3.17
9	A'	1505	1445	1.62
10	A'	1401	1345	27.12
11	A'	1309	1257	2.66
12	A'	1254	1204	1.09
13	A'	1170	1124	8.66
14	A'	1093	1049	8.71
15	A'	973	934	11.00
16	A'	893	858	9.83
17	A'	878	844	102.98
18	A'	826	794	20.93
19	A'	677	650	0.77
20	A'	406	390	5.16
21	A'	150	144	1.53
22	A"	3532	3391	0.82
23	A"	3116	2993	9.16
24	A"	3064	2942	74.44
25	A"	1498	1438	0.83
26	A"	1362	1308	0.53
27	A"	1290	1239	0.22
28	A"	1277	1226	0.26
29	A"	1238	1188	0.27
30	A"	1182	1135	0.91
31	A"	1044	1002	0.36
32	A"	949	912	0.46
33	A"	925	889	1.80
34	A"	774	743	0.83
35	A"	392	377	11.19
36	A"	283	272	34.40

Atom	x (Å)	y (Å)	z (Å)
N1	-1.419	0.907	0.000
H2	-1.714	1.445	0.815
H3	-1.714	1.445	-0.815
C4	0.498	-0.237	-1.083
H5	-0.168	-0.364	-1.942
H6	1.507	-0.012	-1.445
C7	0.498	-0.237	1.083
H8	-0.168	-0.364	1.942
H9	1.507	-0.012	1.445
C10	0.040	0.779	0.000
H11	0.573	1.745	0.000
C12	0.498	-1.349	0.000
H13	1.338	-2.052	0.000
H14	-0.438	-1.912	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0201	1.0201	2.4818	2.6369	3.3908	2.4818	2.6369	3.3908	1.4646	2.1609	2.9612	4.0444	2.9850
H2	1.0201		1.6307	3.3658	3.6423	4.1966	2.7923	2.6329	3.5914	2.0459	2.4468	3.6561	4.7123	3.6823
H3	1.0201	1.6307		2.7923	2.6329	3.5914	3.3658	3.6423	4.1966	2.0459	2.4468	3.6561	4.7123	3.6823
C4	2.4818	3.3658	2.7923		1.0952	1.0954	2.1657	3.1004	2.7313	1.5541	2.2598	1.5522	2.2739	2.2033
H5	2.6369	3.6423	2.6329	1.0952		1.7832	3.1004	3.8844	3.7957	2.2634	2.9616	2.2775	2.9814	2.4979
H6	3.3908	4.1966	3.5914	1.0954	1.7832		2.7313	3.7957	2.8905	2.2062	2.4593	2.2125	2.5060	3.0795
C7	2.4818	2.7923	3.3658	2.1657	3.1004	2.7313		1.0952	1.0954	1.5541	2.2598	1.5522	2.2739	2.2033
H8	2.6369	2.6329	3.6423	3.1004	3.8844	3.7957	1.0952		1.7832	2.2634	2.9616	2.2775	2.9814	2.4979
H9	3.3908	3.5914	4.1966	2.7313	3.7957	2.8905	1.0954	1.7832		2.2062	2.4593	2.2125	2.5060	3.0795
C10	1.4646	2.0459	2.0459	1.5541	2.2634	2.2062	1.5541	2.2634	2.2062		1.1032	2.1770	3.1143	2.7330
H11	2.1609	2.4468	2.4468	2.2598	2.9616	2.4593	2.2598	2.9616	2.4593	1.1032		3.0950	3.8732	3.7940
C12	2.9612	3.6561	3.6561	1.5522	2.2775	2.2125	1.5522	2.2775	2.2125	2.1770	3.0950		1.0946	1.0926
H13	4.0444	4.7123	4.7123	2.2739	2.9814	2.5060	2.2739	2.9814	2.5060	3.1143	3.8732	1.0946		1.7812
H14	2.9850	3.6823	3.6823	2.2033	2.4979	3.0795	2.2033	2.4979	3.0795	2.7330	3.7940	1.0926	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.562	N1	C10	C7	110.562
N1	C10	H11	113.861	H2	N1	H3	106.118
H2	N1	C10	109.550	H3	N1	C10	109.550
C4	C10	C7	88.336	C4	C10	H11	115.461
C4	C12	C7	88.477	C4	C12	H13	117.390
C4	C12	H14	111.653	H5	C4	H6	108.977
H5	C4	C10	116.296	H5	C4	C12	117.655
H6	C4	C10	111.580	H6	C4	C12	112.217
C7	C10	H11	115.461	C7	C12	H13	117.390
C7	C12	H14	111.653	H8	C7	H9	108.977
H8	C7	C10	116.296	H8	C7	C12	117.655
H9	C7	C10	111.580	H9	C7	C12	112.217
C10	C4	C12	88.987	C10	C7	C12	88.987
H13	C12	H14	109.052

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: G3B3

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	CHELPG	ESP
1	N	-0.719	-0.901	-0.879
2	H	0.293	0.325	0.318
3	H	0.293	0.325	0.318
4	C	-0.263	-0.205	-0.271
5	H	0.135	0.057	0.078
6	H	0.130	0.042	0.064
7	C	-0.263	-0.205	-0.271
8	H	0.135	0.057	0.078
9	H	0.130	0.042	0.064
10	C	0.006	0.477	0.489
11	H	0.105	-0.099	-0.093
12	C	-0.264	0.096	0.092
13	H	0.131	-0.013	-0.000
14	H	0.153	0.004	0.012

	x	y	z	Total
	0.293	1.276	0.000	1.309
CHELPG	0.277	1.269	0.000	1.299
AIM
ESP	0.286	1.273	0.000	1.305

<r²>	114.411
(<r²>)^1/2	10.696

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)