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	-37.824229
Energy at 298.15K	-37.835138
Nuclear repulsion energy	103.450026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3399	3.92
2	A'	3153	3053	141.01
3	A'	3114	3016	27.43
4	A'	3076	2979	51.19
5	A'	3057	2960	52.92
6	A'	2963	2869	127.19
7	A'	1672	1619	30.93
8	A'	1506	1458	5.59
9	A'	1483	1436	3.24
10	A'	1372	1329	27.22
11	A'	1291	1251	9.70
12	A'	1233	1194	1.50
13	A'	1152	1115	6.63
14	A'	1068	1034	8.37
15	A'	950	920	0.53
16	A'	882	854	6.27
17	A'	826	800	2.96
18	A'	695	673	48.57
19	A'	624	604	181.75
20	A'	401	388	7.69
21	A'	141	137	1.26
22	A"	3637	3522	0.02
23	A"	3123	3024	16.70
24	A"	3054	2957	107.84
25	A"	1479	1432	4.28
26	A"	1328	1286	0.44
27	A"	1284	1243	0.69
28	A"	1263	1223	1.71
29	A"	1208	1170	3.12
30	A"	1161	1124	0.02
31	A"	1023	990	0.06
32	A"	952	922	2.03
33	A"	909	880	4.44
34	A"	766	742	0.56
35	A"	388	376	7.81
36	A"	240	232	38.18

Atom	x (Å)	y (Å)	z (Å)
N1	-1.408	0.951	0.000
H2	-1.783	1.385	0.848
H3	-1.783	1.385	-0.848
C4	0.510	-0.252	-1.103
H5	-0.183	-0.377	-1.950
H6	1.523	-0.040	-1.486
C7	0.510	-0.252	1.103
H8	-0.183	-0.377	1.950
H9	1.523	-0.040	1.486
C10	0.066	0.785	0.000
H11	0.618	1.748	0.000
C12	0.510	-1.382	0.000
H13	1.360	-2.083	0.000
H14	-0.432	-1.951	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0230	1.0230	2.5184	2.6593	3.4328	2.5184	2.6593	3.4328	1.4839	2.1769	3.0201	4.1068	3.0619
H2	1.0230		1.6951	3.4263	3.6735	4.2903	2.8285	2.6234	3.6563	2.1209	2.5718	3.6915	4.7557	3.6970
H3	1.0230	1.6951		2.8285	2.6234	3.6563	3.4263	3.6735	4.2903	2.1209	2.5718	3.6915	4.7557	3.6970
C4	2.5184	3.4263	2.8285		1.1015	1.1043	2.2057	3.1333	2.7885	1.5775	2.2868	1.5787	2.2999	2.2337
H5	2.6593	3.6735	2.6234	1.1015		1.7998	3.1333	3.9010	3.8515	2.2842	2.9937	2.3005	3.0151	2.5185
H6	3.4328	4.2903	3.6563	1.1043	1.7998		2.7885	3.8515	2.9724	2.2387	2.4951	2.2443	2.5315	3.1122
C7	2.5184	2.8285	3.4263	2.2057	3.1333	2.7885		1.1015	1.1043	1.5775	2.2868	1.5787	2.2999	2.2337
H8	2.6593	2.6234	3.6735	3.1333	3.9010	3.8515	1.1015		1.7998	2.2842	2.9937	2.3005	3.0151	2.5185
H9	3.4328	3.6563	4.2903	2.7885	3.8515	2.9724	1.1043	1.7998		2.2387	2.4951	2.2443	2.5315	3.1122
C10	1.4839	2.1209	2.1209	1.5775	2.2842	2.2387	1.5775	2.2842	2.2387		1.1098	2.2117	3.1458	2.7810
H11	2.1769	2.5718	2.5718	2.2868	2.9937	2.4951	2.2868	2.9937	2.4951	1.1098		3.1318	3.9019	3.8452
C12	3.0201	3.6915	3.6915	1.5787	2.3005	2.2443	1.5787	2.3005	2.2443	2.2117	3.1318		1.1018	1.1006
H13	4.1068	4.7557	4.7557	2.2999	3.0151	2.5315	2.2999	3.0151	2.5315	3.1458	3.9019	1.1018		1.7970
H14	3.0619	3.6970	3.6970	2.2337	2.5185	3.1122	2.2337	2.5185	3.1122	2.7810	3.8452	1.1006	1.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.665	N1	C10	C7	110.665
N1	C10	H11	113.351	H2	N1	H3	111.887
H2	N1	C10	114.307	H3	N1	C10	114.307
C4	C10	C7	88.710	C4	C10	H11	115.534
C4	C12	C7	88.629	C4	C12	H13	117.074
C4	C12	H14	111.715	H5	C4	H6	109.362
H5	C4	C10	115.856	H5	C4	C12	117.151
H6	C4	C10	111.969	H6	C4	C12	112.340
C7	C10	H11	115.534	C7	C12	H13	117.074
C7	C12	H14	111.715	H8	C7	H9	109.362
H8	C7	C10	115.856	H8	C7	C12	117.151
H9	C7	C10	111.969	H9	C7	C12	112.340
C10	C4	C12	88.972	C10	C7	C12	88.972
H13	C12	H14	109.362

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B3LYP/CEP-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	-0.560
2	H	0.235
3	H	0.235
4	C	-0.319
5	H	0.161
6	H	0.124
7	C	-0.319
8	H	0.161
9	H	0.124
10	C	-0.078
11	H	0.192
12	C	-0.265
13	H	0.162
14	H	0.146

	x	y	z	Total
	0.301	1.233	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	6.776	-0.559	0.000
y	-0.559	6.960	0.000
z	0.000	0.000	7.355

<r²>	99.663
(<r²>)^1/2	9.983

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)