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	-212.645808
Energy at 298.15K	-212.656840
HF Energy	-212.645808
Nuclear repulsion energy	186.799641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3367	1.46
2	A'	3116	3015	57.86
3	A'	3088	2987	15.20
4	A'	3063	2964	37.92
5	A'	3049	2950	21.00
6	A'	2967	2870	83.47
7	A'	1651	1597	22.45
8	A'	1502	1454	4.01
9	A'	1479	1431	1.95
10	A'	1379	1334	26.66
11	A'	1287	1245	5.77
12	A'	1240	1200	0.41
13	A'	1157	1120	7.45
14	A'	1077	1042	9.09
15	A'	954	923	4.07
16	A'	880	851	1.98
17	A'	844	817	77.02
18	A'	803	777	48.37
19	A'	675	653	1.40
20	A'	402	389	5.34
21	A'	129	125	0.87
22	A"	3556	3441	0.79
23	A"	3094	2994	8.77
24	A"	3045	2946	77.51
25	A"	1470	1422	3.51
26	A"	1339	1296	0.08
27	A"	1275	1234	0.14
28	A"	1262	1221	0.37
29	A"	1221	1181	0.93
30	A"	1173	1135	0.39
31	A"	1031	997	0.06
32	A"	937	906	0.33
33	A"	912	883	1.74
34	A"	764	739	0.16
35	A"	393	380	7.93
36	A"	251	243	25.40

Atom	x (Å)	y (Å)	z (Å)
N1	-1.404	0.942	0.000
H2	-1.713	1.456	0.817
H3	-1.713	1.456	-0.817
C4	0.491	-0.246	-1.081
H5	-0.177	-0.367	-1.934
H6	1.495	-0.033	-1.446
C7	0.491	-0.246	1.081
H8	-0.177	-0.367	1.934
H9	1.495	-0.033	1.446
C10	0.050	0.774	0.000
H11	0.594	1.725	0.000
C12	0.491	-1.357	0.000
H13	1.328	-2.054	0.000
H14	-0.438	-1.922	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0134	1.0134	2.4840	2.6374	3.3834	2.4840	2.6374	3.3834	1.4630	2.1455	2.9793	4.0542	3.0223
H2	1.0134		1.6330	3.3702	3.6394	4.1993	2.7976	2.6325	3.5930	2.0591	2.4620	3.6662	4.7155	3.7020
H3	1.0134	1.6330		2.7976	2.6325	3.5930	3.3702	3.6394	4.1993	2.0591	2.4620	3.6662	4.7155	3.7020
C4	2.4840	3.3702	2.7976		1.0896	1.0900	2.1625	3.0904	2.7284	1.5507	2.2511	1.5503	2.2666	2.2001
H5	2.6374	3.6394	2.6325	1.0896		1.7738	3.0904	3.8674	3.7861	2.2564	2.9512	2.2731	2.9752	2.4954
H6	3.3834	4.1993	3.5930	1.0900	1.7738		2.7284	3.7861	2.8929	2.1985	2.4488	2.2036	2.4913	3.0661
C7	2.4840	2.7976	3.3702	2.1625	3.0904	2.7284		1.0896	1.0900	1.5507	2.2511	1.5503	2.2666	2.2001
H8	2.6374	2.6325	3.6394	3.0904	3.8674	3.7861	1.0896		1.7738	2.2564	2.9512	2.2731	2.9752	2.4954
H9	3.3834	3.5930	4.1993	2.7284	3.7861	2.8929	1.0900	1.7738		2.1985	2.4488	2.2036	2.4913	3.0661
C10	1.4630	2.0591	2.0591	1.5507	2.2564	2.1985	1.5507	2.2564	2.1985		1.0960	2.1765	3.1035	2.7398
H11	2.1455	2.4620	2.4620	2.2511	2.9512	2.4488	2.2511	2.9512	2.4488	1.0960		3.0845	3.8502	3.7906
C12	2.9793	3.6662	3.6662	1.5503	2.2731	2.2036	1.5503	2.2731	2.2036	2.1765	3.0845		1.0889	1.0873
H13	4.0542	4.7155	4.7155	2.2666	2.9752	2.4913	2.2666	2.9752	2.4913	3.1035	3.8502	1.0889		1.7708
H14	3.0223	3.7020	3.7020	2.2001	2.4954	3.0661	2.2001	2.4954	3.0661	2.7398	3.7906	1.0873	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.990	N1	C10	C7	110.990
N1	C10	H11	113.167	H2	N1	H3	107.363
H2	N1	C10	111.209	H3	N1	C10	111.209
C4	C10	C7	88.414	C4	C10	H11	115.462
C4	C12	C7	88.442	C4	C12	H13	117.300
C4	C12	H14	111.851	H5	C4	H6	108.936
H5	C4	C10	116.334	H5	C4	C12	117.810
H6	C4	C10	111.528	H6	C4	C12	111.966
C7	C10	H11	115.462	C7	C12	H13	117.300
C7	C12	H14	111.851	H8	C7	H9	108.936
H8	C7	C10	116.334	H8	C7	C12	117.810
H9	C7	C10	111.528	H9	C7	C12	111.966
C10	C4	C12	89.153	C10	C7	C12	89.153
H13	C12	H14	108.921

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B3LYPultrafine/aug-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
1	N	-0.519
2	H	0.033
3	H	0.033
4	C	-0.630
5	H	0.257
6	H	0.122
7	C	-0.630
8	H	0.257
9	H	0.122
10	C	0.707
11	H	0.212
12	C	-0.393
13	H	0.283
14	H	0.144

	x	y	z	Total
	0.433	1.093	0.000	1.176
CHELPG
AIM
ESP

	x	y	z
x	8.508	-0.552	0.000
y	-0.552	8.820	0.000
z	0.000	0.000	8.621

<r²>	115.297
(<r²>)^1/2	10.738

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)