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	-213.274931
Energy at 298.15K	-213.287598
HF Energy	-212.386798
Nuclear repulsion energy	188.226793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3497	3366
2	A'	3134	3017
3	A'	3114	2997
4	A'	3065	2950
5	A'	3042	2928
6	A'	2953	2843
7	A'	1542	1484
8	A'	1515	1458
9	A'	1502	1445
10	A'	1451	1396
11	A'	1414	1361
12	A'	1331	1281
13	A'	1250	1203
14	A'	1180	1135
15	A'	1070	1030
16	A'	916	882
17	A'	836	805
18	A'	800	770
19	A'	426	410
20	A'	252	243
21	A'	185	178
22	A'	109	105
23	A"	3134	3016
24	A"	3114	2997
25	A"	3062	2947
26	A"	3042	2928
27	A"	2950	2839
28	A"	1529	1472
29	A"	1515	1459
30	A"	1510	1453
31	A"	1490	1434
32	A"	1429	1376
33	A"	1370	1319
34	A"	1291	1243
35	A"	1168	1124
36	A"	1124	1082
37	A"	1074	1034
38	A"	949	913
39	A"	816	785
40	A"	426	410
41	A"	253	244
42	A"	92	88

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.292	0.000
C2	0.018	0.518	1.218
C3	0.018	0.518	-1.218
C4	0.018	-0.368	2.459
C5	0.018	-0.368	-2.459
H6	-0.814	-0.880	0.000
H7	-0.839	1.215	1.256
H8	0.927	1.130	1.203
H9	-0.839	1.215	-1.256
H10	0.927	1.130	-1.203
H11	0.059	0.238	3.368
H12	-0.893	-0.976	2.502
H13	0.879	-1.040	2.441
H14	0.059	0.238	-3.368
H15	-0.893	-0.976	-2.502
H16	0.879	-1.040	-2.441

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4632	1.4632	2.4599	2.4599	1.0180	2.1408	2.0726	2.1408	2.0726	3.4097	2.7487	2.6941	3.4097	2.7487	2.6941
C2	1.4632		2.4366	1.5246	3.7823	2.0323	1.1048	1.0958	2.7098	2.6574	2.1682	2.1699	2.1598	4.5950	4.1111	4.0692
C3	1.4632	2.4366		3.7823	1.5246	2.0323	2.7098	2.6574	1.1048	1.0958	4.5950	4.1111	4.0692	2.1682	2.1699	2.1598
C4	2.4599	1.5246	3.7823		4.9174	2.6453	2.1646	2.1561	4.1281	4.0592	1.0938	1.0953	1.0926	5.8582	5.0799	5.0197
C5	2.4599	3.7823	1.5246	4.9174		2.6453	4.1281	4.0592	2.1646	2.1561	5.8582	5.0799	5.0197	1.0938	1.0953	1.0926
H6	1.0180	2.0323	2.0323	2.6453	2.6453		2.4427	2.9181	2.4427	2.9181	3.6545	2.5050	2.9745	3.6545	2.5050	2.9745
H7	2.1408	1.1048	2.7098	2.1646	4.1281	2.4427		1.7685	2.5127	3.0285	2.4938	2.5206	3.0723	4.8109	4.3504	4.6588
H8	2.0726	1.0958	2.6574	2.1561	4.0592	2.9181	1.7685		3.0285	2.4055	2.4972	3.0713	2.4990	4.7370	4.6335	4.2411
H9	2.1408	2.7098	1.1048	4.1281	2.1646	2.4427	2.5127	3.0285		1.7685	4.8109	4.3504	4.6588	2.4938	2.5206	3.0723
H10	2.0726	2.6574	1.0958	4.0592	2.1561	2.9181	3.0285	2.4055	1.7685		4.7370	4.6335	4.2411	2.4972	3.0713	2.4990
H11	3.4097	2.1682	4.5950	1.0938	5.8582	3.6545	2.4938	2.4972	4.8109	4.7370		1.7693	1.7794	6.7359	6.0692	6.0039
H12	2.7487	2.1699	4.1111	1.0953	5.0799	2.5050	2.5206	3.0713	4.3504	4.6335	1.7693		1.7739	6.0692	5.0038	5.2509
H13	2.6941	2.1598	4.0692	1.0926	5.0197	2.9745	3.0723	2.4990	4.6588	4.2411	1.7794	1.7739		6.0039	5.2509	4.8814
H14	3.4097	4.5950	2.1682	5.8582	1.0938	3.6545	4.8109	4.7370	2.4938	2.4972	6.7359	6.0692	6.0039		1.7693	1.7794
H15	2.7487	4.1111	2.1699	5.0799	1.0953	2.5050	4.3504	4.6335	2.5206	3.0713	6.0692	5.0038	5.2509	1.7693		1.7739
H16	2.6941	4.0692	2.1598	5.0197	1.0926	2.9745	4.6588	4.2411	3.0723	2.4990	6.0039	5.2509	4.8814	1.7794	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.816	N1	C2	H7	112.200
N1	C2	H8	107.305	N1	C3	C5	110.816
N1	C3	H9	112.200	N1	C3	H10	107.305
C2	N1	C3	112.739	C2	N1	H6	108.649
C2	C4	H11	110.724	C2	C4	H12	110.774
C2	C4	H13	110.129	C3	N1	H6	108.649
C3	C5	H14	110.724	C3	C5	H15	110.774
C3	C5	H16	110.129	C4	C2	H7	109.789
C4	C2	H8	109.650	C5	C3	H8	151.056
C5	C3	H10	109.650	H7	C2	H8	106.956
H9	C3	H10	106.956	H11	C4	H12	107.844
H11	C4	H13	108.949	H12	C4	H13	108.346
H14	C5	H15	107.844	H14	C5	H16	108.949
H15	C5	H16	108.346

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

using model chemistry: CCSD(T)/TZVP

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: CCSD(T)/TZVP

States and conformations

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