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	-212.747967
Energy at 298.15K	-212.760683
HF Energy	-212.219295
Nuclear repulsion energy	186.269585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3510	2.22
2	A'	3141	3141	54.27
3	A'	3116	3116	74.42
4	A'	3062	3062	55.74
5	A'	3047	3047	14.19
6	A'	2938	2938	164.24
7	A'	1597	1597	0.34
8	A'	1567	1567	3.01
9	A'	1558	1558	12.22
10	A'	1482	1482	4.30
11	A'	1463	1463	0.08
12	A'	1343	1343	2.66
13	A'	1282	1282	3.74
14	A'	1199	1199	10.91
15	A'	1079	1079	3.25
16	A'	922	922	6.41
17	A'	854	854	0.76
18	A'	729	729	115.43
19	A'	431	431	0.61
20	A'	260	260	1.66
21	A'	188	188	1.44
22	A'	104	104	1.99
23	A"	3141	3141	9.08
24	A"	3116	3116	23.06
25	A"	3059	3059	1.31
26	A"	3047	3047	29.37
27	A"	2934	2934	8.51
28	A"	1588	1588	1.11
29	A"	1571	1571	2.93
30	A"	1563	1563	12.60
31	A"	1544	1544	14.90
32	A"	1478	1478	11.45
33	A"	1413	1413	25.45
34	A"	1327	1327	3.40
35	A"	1183	1183	35.26
36	A"	1163	1163	20.26
37	A"	1099	1099	1.65
38	A"	965	965	0.63
39	A"	842	842	0.55
40	A"	434	434	0.66
41	A"	259	259	0.80
42	A"	108	108	1.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	-0.263	0.000
C2	0.016	0.533	1.247
C3	0.016	0.533	-1.247
C4	0.016	-0.388	2.480
C5	0.016	-0.388	-2.480
H6	-0.739	-0.951	0.000
H7	-0.844	1.237	1.301
H8	0.928	1.150	1.242
H9	-0.844	1.237	-1.301
H10	0.928	1.150	-1.242
H11	0.062	0.200	3.408
H12	-0.900	-1.000	2.512
H13	0.881	-1.064	2.441
H14	0.062	0.200	-3.408
H15	-0.900	-1.000	-2.512
H16	0.881	-1.064	-2.441

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4791	1.4791	2.4832	2.4832	1.0211	2.1634	2.0910	2.1634	2.0910	3.4398	2.7735	2.7109	3.4398	2.7735	2.7109
C2	1.4791		2.4930	1.5398	3.8388	2.0798	1.1120	1.1018	2.7792	2.7213	2.1876	2.1887	2.1739	4.6667	4.1613	4.1106
C3	1.4791	2.4930		3.8388	1.5398	2.0798	2.7792	2.7213	1.1120	1.1018	4.6667	4.1613	4.1106	2.1876	2.1887	2.1739
C4	2.4832	1.5398	3.8388		4.9602	2.6527	2.1839	2.1757	4.2043	4.1295	1.0999	1.1017	1.0984	5.9177	5.1122	5.0421
C5	2.4832	3.8388	1.5398	4.9602		2.6527	4.2043	4.1295	2.1839	2.1757	5.9177	5.1122	5.0421	1.0999	1.1017	1.0984
H6	1.0211	2.0798	2.0798	2.6527	2.6527		2.5474	2.9558	2.5474	2.9558	3.6854	2.5177	2.9318	3.6854	2.5177	2.9318
H7	2.1634	1.1120	2.7792	2.1839	4.2043	2.5474		1.7754	2.6021	3.1007	2.5170	2.5439	3.0929	4.9063	4.4210	4.7191
H8	2.0910	1.1018	2.7213	2.1757	4.1295	2.9558	1.7754		3.1007	2.4836	2.5190	3.0952	2.5184	4.8243	4.6966	4.2974
H9	2.1634	2.7792	1.1120	4.2043	2.1839	2.5474	2.6021	3.1007		1.7754	4.9063	4.4210	4.7191	2.5170	2.5439	3.0929
H10	2.0910	2.7213	1.1018	4.1295	2.1757	2.9558	3.1007	2.4836	1.7754		4.8243	4.6966	4.2974	2.5190	3.0952	2.5184
H11	3.4398	2.1876	4.6667	1.0999	5.9177	3.6854	2.5170	2.5190	4.9063	4.8243		1.7804	1.7896	6.8162	6.1168	6.0399
H12	2.7735	2.1887	4.1613	1.1017	5.1122	2.5177	2.5439	3.0952	4.4210	4.6966	1.7804		1.7837	6.1168	5.0242	5.2641
H13	2.7109	2.1739	4.1106	1.0984	5.0421	2.9318	3.0929	2.5184	4.7191	4.2974	1.7896	1.7837		6.0399	5.2641	4.8822
H14	3.4398	4.6667	2.1876	5.9177	1.0999	3.6854	4.9063	4.8243	2.5170	2.5190	6.8162	6.1168	6.0399		1.7804	1.7896
H15	2.7735	4.1613	2.1887	5.1122	1.1017	2.5177	4.4210	4.6966	2.5439	3.0952	6.1168	5.0242	5.2641	1.7804		1.7837
H16	2.7109	4.1106	2.1739	5.0421	1.0984	2.9318	4.7191	4.2974	3.0929	2.5184	6.0399	5.2641	4.8822	1.7896	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.674	N1	C2	H7	112.446
N1	C2	H8	107.330	N1	C3	C5	110.674
N1	C3	H9	112.446	N1	C3	H10	107.330
C2	N1	C3	114.869	C2	N1	H6	111.265
C2	C4	H11	110.835	C2	C4	H12	110.822
C2	C4	H13	109.849	C3	N1	H6	111.265
C3	C5	H14	110.835	C3	C5	H15	110.822
C3	C5	H16	109.849	C4	C2	H7	109.834
C4	C2	H8	109.794	C5	C3	H8	150.257
C5	C3	H10	109.794	H7	C2	H8	106.632
H9	C3	H10	106.632	H11	C4	H12	107.934
H11	C4	H13	108.992	H12	C4	H13	108.340
H14	C5	H15	107.934	H14	C5	H16	108.992
H15	C5	H16	108.340

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

using model chemistry: MP3=FULL/6-31G

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/6-31G

States and conformations

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