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	-211.669331
Energy at 298.15K	-211.682028
HF Energy	-211.135051
Nuclear repulsion energy	185.818718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3228	5.03
2	A'	3125	2989	40.26
3	A'	3100	2965	59.27
4	A'	3060	2927	33.40
5	A'	3039	2907	10.14
6	A'	2950	2821	119.85
7	A'	1606	1536	0.71
8	A'	1585	1516	2.84
9	A'	1574	1506	11.79
10	A'	1473	1409	5.45
11	A'	1450	1387	0.36
12	A'	1357	1298	1.81
13	A'	1277	1222	3.81
14	A'	1182	1130	7.30
15	A'	1025	980	0.19
16	A'	933	892	16.25
17	A'	857	820	3.87
18	A'	740	708	83.84
19	A'	421	403	0.36
20	A'	264	252	1.58
21	A'	185	177	1.20
22	A'	105	100	1.78
23	A"	3125	2989	7.29
24	A"	3100	2965	16.79
25	A"	3056	2923	1.70
26	A"	3038	2906	21.47
27	A"	2946	2818	5.17
28	A"	1597	1528	1.79
29	A"	1584	1515	2.04
30	A"	1577	1509	4.91
31	A"	1530	1463	9.71
32	A"	1471	1407	9.88
33	A"	1398	1338	28.13
34	A"	1336	1278	4.92
35	A"	1154	1104	0.89
36	A"	1130	1081	51.28
37	A"	1080	1033	0.96
38	A"	929	888	0.16
39	A"	845	808	1.21
40	A"	422	403	1.42
41	A"	260	249	0.96
42	A"	118	113	1.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.283	0.000
C2	0.017	0.542	1.246
C3	0.017	0.542	-1.246
C4	0.017	-0.389	2.482
C5	0.017	-0.389	-2.482
H6	-0.809	-0.899	0.000
H7	-0.838	1.246	1.301
H8	0.937	1.144	1.237
H9	-0.838	1.246	-1.301
H10	0.937	1.144	-1.237
H11	0.092	0.192	3.411
H12	-0.911	-0.980	2.517
H13	0.867	-1.078	2.412
H14	0.092	0.192	-3.411
H15	-0.911	-0.980	-2.517
H16	0.867	-1.078	-2.412

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4947	1.4947	2.4844	2.4844	1.0295	2.1818	2.1010	2.1818	2.1010	3.4451	2.7713	2.6781	3.4451	2.7713	2.6781
C2	1.4947		2.4924	1.5476	3.8430	2.0761	1.1084	1.0997	2.7774	2.7159	2.1945	2.1889	2.1695	4.6713	4.1638	4.0901
C3	1.4947	2.4924		3.8430	1.5476	2.0761	2.7774	2.7159	1.1084	1.0997	4.6713	4.1638	4.0901	2.1945	2.1889	2.1695
C4	2.4844	1.5476	3.8430		4.9643	2.6648	2.1907	2.1791	4.2090	4.1269	1.0987	1.1000	1.0968	5.9225	5.1184	5.0148
C5	2.4844	3.8430	1.5476	4.9643		2.6648	4.2090	4.1269	2.1907	2.1791	5.9225	5.1184	5.0148	1.0987	1.1000	1.0968
H6	1.0295	2.0761	2.0761	2.6648	2.6648		2.5084	2.9580	2.5084	2.9580	3.6930	2.5202	2.9423	3.6930	2.5202	2.9423
H7	2.1818	1.1084	2.7774	2.1907	4.2090	2.5084		1.7791	2.6020	3.0989	2.5356	2.5373	3.0890	4.9175	4.4199	4.7003
H8	2.1010	1.0997	2.7159	2.1791	4.1269	2.9580	1.7791		3.0989	2.4742	2.5193	3.0924	2.5143	4.8195	4.6923	4.2727
H9	2.1818	2.7774	1.1084	4.2090	2.1907	2.5084	2.6020	3.0989		1.7791	4.9175	4.4199	4.7003	2.5356	2.5373	3.0890
H10	2.1010	2.7159	1.0997	4.1269	2.1791	2.9580	3.0989	2.4742	1.7791		4.8195	4.6923	4.2727	2.5193	3.0924	2.5143
H11	3.4451	2.1945	4.6713	1.0987	5.9225	3.6930	2.5356	2.5193	4.9175	4.8195		1.7832	1.7925	6.8226	6.1256	6.0101
H12	2.7713	2.1889	4.1638	1.1000	5.1184	2.5202	2.5373	3.0924	4.4199	4.6923	1.7832		1.7838	6.1256	5.0337	5.2404
H13	2.6781	2.1695	4.0901	1.0968	5.0148	2.9423	3.0890	2.5143	4.7003	4.2727	1.7925	1.7838		6.0101	5.2404	4.8235
H14	3.4451	4.6713	2.1945	5.9225	1.0987	3.6930	4.9175	4.8195	2.5356	2.5193	6.8226	6.1256	6.0101		1.7832	1.7925
H15	2.7713	4.1638	2.1889	5.1184	1.1000	2.5202	4.4199	4.6923	2.5373	3.0924	6.1256	5.0337	5.2404	1.7832		1.7838
H16	2.6781	4.0901	2.1695	5.0148	1.0968	2.9423	4.7003	4.2727	3.0890	2.5143	6.0101	5.2404	4.8235	1.7925	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	109.485	N1	C2	H7	113.056
N1	C2	H8	107.176	N1	C3	C5	109.485
N1	C3	H9	113.056	N1	C3	H10	107.176
C2	N1	C3	112.977	C2	N1	H6	109.278
C2	C4	H11	110.911	C2	C4	H12	110.391
C2	C4	H13	109.062	C3	N1	H6	109.278
C3	C5	H14	110.911	C3	C5	H15	110.391
C3	C5	H16	109.062	C4	C2	H7	110.034
C4	C2	H8	109.637	C5	C3	H8	149.724
C5	C3	H10	109.637	H7	C2	H8	107.356
H9	C3	H10	107.356	H11	C4	H12	108.392
H11	C4	H13	109.459	H12	C4	H13	108.586
H14	C5	H15	108.392	H14	C5	H16	109.459
H15	C5	H16	108.586

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

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

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