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	-212.277531
Energy at 298.15K
HF Energy	-212.116374
Nuclear repulsion energy	186.804815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3407	3.29
2	A'	3164	3164	39.50
3	A'	3139	3139	60.33
4	A'	3094	3094	40.02
5	A'	3076	3076	10.18
6	A'	2966	2966	149.64
7	A'	1611	1611	0.78
8	A'	1591	1591	2.83
9	A'	1579	1579	14.43
10	A'	1474	1474	6.19
11	A'	1452	1452	0.42
12	A'	1358	1358	1.13
13	A'	1272	1272	3.05
14	A'	1184	1184	7.86
15	A'	1033	1033	0.92
16	A'	929	929	10.61
17	A'	863	863	5.15
18	A'	715	715	95.10
19	A'	422	422	0.50
20	A'	264	264	1.29
21	A'	184	184	1.36
22	A'	102	102	1.62
23	A"	3164	3164	7.68
24	A"	3139	3139	17.30
25	A"	3091	3091	2.13
26	A"	3076	3076	21.99
27	A"	2960	2960	10.43
28	A"	1601	1601	1.78
29	A"	1589	1589	4.27
30	A"	1582	1582	5.14
31	A"	1525	1525	9.44
32	A"	1472	1472	11.56
33	A"	1395	1395	35.27
34	A"	1340	1340	6.31
35	A"	1157	1157	0.09
36	A"	1137	1137	67.49
37	A"	1084	1084	1.48
38	A"	940	940	0.29
39	A"	852	852	0.98
40	A"	424	424	1.22
41	A"	262	262	0.96
42	A"	119	119	1.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	-0.273	0.000
C2	0.016	0.539	1.242
C3	0.016	0.539	-1.242
C4	0.016	-0.390	2.468
C5	0.016	-0.390	-2.468
H6	-0.788	-0.911	0.000
H7	-0.835	1.240	1.302
H8	0.931	1.141	1.236
H9	-0.835	1.240	-1.302
H10	0.931	1.141	-1.236
H11	0.091	0.186	3.394
H12	-0.907	-0.977	2.503
H13	0.862	-1.076	2.398
H14	0.091	0.186	-3.394
H15	-0.907	-0.977	-2.503
H16	0.862	-1.076	-2.398

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4838	1.4838	2.4707	2.4707	1.0265	2.1704	2.0890	2.1704	2.0890	3.4261	2.7590	2.6668	3.4261	2.7590	2.6668
C2	1.4838		2.4833	1.5383	3.8241	2.0716	1.1046	1.0946	2.7725	2.7089	2.1827	2.1777	2.1593	4.6500	4.1441	4.0710
C3	1.4838	2.4833		3.8241	1.5383	2.0716	2.7725	2.7089	1.1046	1.0946	4.6500	4.1441	4.0710	2.1827	2.1777	2.1593
C4	2.4707	1.5383	3.8241		4.9359	2.6475	2.1773	2.1668	4.1945	4.1109	1.0933	1.0949	1.0917	5.8909	5.0899	4.9866
C5	2.4707	3.8241	1.5383	4.9359		2.6475	4.1945	4.1109	2.1773	2.1668	5.8909	5.0899	4.9866	1.0933	1.0949	1.0917
H6	1.0265	2.0716	2.0716	2.6475	2.6475		2.5151	2.9482	2.5151	2.9482	3.6740	2.5066	2.9157	3.6740	2.5066	2.9157
H7	2.1704	1.1046	2.7725	2.1773	4.1945	2.5151		1.7699	2.6041	3.0938	2.5192	2.5229	3.0738	4.9015	4.4046	4.6839
H8	2.0890	1.0946	2.7089	2.1668	4.1109	2.9482	1.7699		3.0938	2.4726	2.5046	3.0768	2.5039	4.8019	4.6738	4.2578
H9	2.1704	2.7725	1.1046	4.1945	2.1773	2.5151	2.6041	3.0938		1.7699	4.9015	4.4046	4.6839	2.5192	2.5229	3.0738
H10	2.0890	2.7089	1.0946	4.1109	2.1668	2.9482	3.0938	2.4726	1.7699		4.8019	4.6738	4.2578	2.5046	3.0768	2.5039
H11	3.4261	2.1827	4.6500	1.0933	5.8909	3.6740	2.5192	2.5046	4.9015	4.8019		1.7732	1.7833	6.7886	6.0932	5.9784
H12	2.7590	2.1777	4.1441	1.0949	5.0899	2.5066	2.5229	3.0768	4.4046	4.6738	1.7732		1.7747	6.0932	5.0058	5.2115
H13	2.6668	2.1593	4.0710	1.0917	4.9866	2.9157	3.0738	2.5039	4.6839	4.2578	1.7833	1.7747		5.9784	5.2115	4.7965
H14	3.4261	4.6500	2.1827	5.8909	1.0933	3.6740	4.9015	4.8019	2.5192	2.5046	6.7886	6.0932	5.9784		1.7732	1.7833
H15	2.7590	4.1441	2.1777	5.0899	1.0949	2.5066	4.4046	4.6738	2.5229	3.0768	6.0932	5.0058	5.2115	1.7732		1.7747
H16	2.6668	4.0710	2.1593	4.9866	1.0917	2.9157	4.6839	4.2578	3.0738	2.5039	5.9784	5.2115	4.7965	1.7833	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	109.668	N1	C2	H7	113.157
N1	C2	H8	107.266	N1	C3	C5	109.668
N1	C3	H9	113.157	N1	C3	H10	107.266
C2	N1	C3	113.611	C2	N1	H6	109.891
C2	C4	H11	110.949	C2	C4	H12	110.463
C2	C4	H13	109.198	C3	N1	H6	109.891
C3	C5	H14	110.949	C3	C5	H15	110.463
C3	C5	H16	109.198	C4	C2	H7	109.851
C4	C2	H8	109.615	C5	C3	H8	149.688
C5	C3	H10	109.615	H7	C2	H8	107.182
H9	C3	H10	107.182	H11	C4	H12	108.264
H11	C4	H13	109.409	H12	C4	H13	108.513
H14	C5	H15	108.264	H14	C5	H16	109.409
H15	C5	H16	108.513

All results from a given calculation for NH(C₂H₅)₂ (diethylamine)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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

All results from a given calculation for NH(C2H5)2 (diethylamine)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

All results from a given calculation for NH(C₂H₅)₂ (diethylamine)