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	-211.661460
Energy at 298.15K	-211.674207
HF Energy	-211.135816
Nuclear repulsion energy	186.166384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3410	3410	4.21
2	A'	3158	3158	39.77
3	A'	3133	3133	58.53
4	A'	3089	3089	36.97
5	A'	3071	3071	9.72
6	A'	2976	2976	124.85
7	A'	1618	1618	0.69
8	A'	1597	1597	2.91
9	A'	1586	1586	12.29
10	A'	1484	1484	5.65
11	A'	1460	1460	0.31
12	A'	1365	1365	1.85
13	A'	1285	1285	3.86
14	A'	1191	1191	7.79
15	A'	1033	1033	0.35
16	A'	936	936	15.04
17	A'	862	862	3.75
18	A'	743	743	86.84
19	A'	424	424	0.40
20	A'	267	267	1.57
21	A'	186	186	1.22
22	A'	105	105	1.74
23	A"	3158	3158	7.24
24	A"	3132	3132	17.11
25	A"	3086	3086	1.96
26	A"	3071	3071	20.78
27	A"	2973	2973	5.37
28	A"	1609	1609	1.83
29	A"	1596	1596	2.33
30	A"	1589	1589	4.85
31	A"	1539	1539	10.74
32	A"	1482	1482	10.74
33	A"	1408	1408	29.00
34	A"	1345	1345	4.72
35	A"	1163	1163	0.60
36	A"	1140	1140	53.70
37	A"	1088	1088	0.79
38	A"	937	937	0.17
39	A"	851	851	1.16
40	A"	424	424	1.38
41	A"	263	263	0.96
42	A"	119	119	1.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	-0.282	0.000
C2	0.016	0.541	1.244
C3	0.016	0.541	-1.244
C4	0.016	-0.389	2.478
C5	0.016	-0.389	-2.478
H6	-0.802	-0.902	0.000
H7	-0.837	1.243	1.299
H8	0.934	1.143	1.235
H9	-0.837	1.243	-1.299
H10	0.934	1.143	-1.235
H11	0.090	0.191	3.405
H12	-0.908	-0.980	2.511
H13	0.866	-1.075	2.408
H14	0.090	0.191	-3.405
H15	-0.908	-0.980	-2.511
H16	0.866	-1.075	-2.408

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4916	1.4916	2.4803	2.4803	1.0270	2.1770	2.0969	2.1770	2.0969	3.4385	2.7650	2.6742	3.4385	2.7650	2.6742
C2	1.4916		2.4883	1.5452	3.8366	2.0737	1.1062	1.0973	2.7726	2.7115	2.1904	2.1844	2.1654	4.6630	4.1553	4.0833
C3	1.4916	2.4883		3.8366	1.5452	2.0737	2.7726	2.7115	1.1062	1.0973	4.6630	4.1553	4.0833	2.1904	2.1844	2.1654
C4	2.4803	1.5452	3.8366		4.9559	2.6596	2.1868	2.1754	4.2018	4.1203	1.0961	1.0975	1.0943	5.9120	5.1078	5.0068
C5	2.4803	3.8366	1.5452	4.9559		2.6596	4.2018	4.1203	2.1868	2.1754	5.9120	5.1078	5.0068	1.0961	1.0975	1.0943
H6	1.0270	2.0737	2.0737	2.6596	2.6596		2.5076	2.9531	2.5076	2.9531	3.6857	2.5141	2.9350	3.6857	2.5141	2.9350
H7	2.1770	1.1062	2.7726	2.1868	4.2018	2.5076		1.7753	2.5975	3.0935	2.5302	2.5325	3.0828	4.9083	4.4110	4.6920
H8	2.0969	1.0973	2.7115	2.1754	4.1203	2.9531	1.7753		3.0935	2.4708	2.5152	3.0861	2.5093	4.8118	4.6830	4.2658
H9	2.1770	2.7726	1.1062	4.2018	2.1868	2.5076	2.5975	3.0935		1.7753	4.9083	4.4110	4.6920	2.5302	2.5325	3.0828
H10	2.0969	2.7115	1.0973	4.1203	2.1754	2.9531	3.0935	2.4708	1.7753		4.8118	4.6830	4.2658	2.5152	3.0861	2.5093
H11	3.4385	2.1904	4.6630	1.0961	5.9120	3.6857	2.5302	2.5152	4.9083	4.8118		1.7793	1.7886	6.8102	6.1124	6.0001
H12	2.7650	2.1844	4.1553	1.0975	5.1078	2.5141	2.5325	3.0861	4.4110	4.6830	1.7793		1.7799	6.1124	5.0213	5.2301
H13	2.6742	2.1654	4.0833	1.0943	5.0068	2.9350	3.0828	2.5093	4.6920	4.2658	1.7886	1.7799		6.0001	5.2301	4.8166
H14	3.4385	4.6630	2.1904	5.9120	1.0961	3.6857	4.9083	4.8118	2.5302	2.5152	6.8102	6.1124	6.0001		1.7793	1.7886
H15	2.7650	4.1553	2.1844	5.1078	1.0975	2.5141	4.4110	4.6830	2.5325	3.0861	6.1124	5.0213	5.2301	1.7793		1.7799
H16	2.6742	4.0833	2.1654	5.0068	1.0943	2.9350	4.6920	4.2658	3.0828	2.5093	6.0001	5.2301	4.8166	1.7886	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	109.505	N1	C2	H7	113.024
N1	C2	H8	107.198	N1	C3	C5	109.505
N1	C3	H9	113.024	N1	C3	H10	107.198
C2	N1	C3	113.041	C2	N1	H6	109.459
C2	C4	H11	110.903	C2	C4	H12	110.353
C2	C4	H13	109.049	C3	N1	H6	109.459
C3	C5	H14	110.903	C3	C5	H15	110.353
C3	C5	H16	109.049	C4	C2	H7	110.026
C4	C2	H8	109.650	C5	C3	H8	149.733
C5	C3	H10	109.650	H7	C2	H8	107.342
H9	C3	H10	107.342	H11	C4	H12	108.411
H11	C4	H13	109.483	H12	C4	H13	108.604
H14	C5	H15	108.411	H14	C5	H16	109.483
H15	C5	H16	108.604

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

using model chemistry: MP3=FULL/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: MP3=FULL/3-21G

States and conformations

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