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	-213.183822
Energy at 298.15K	-213.196614
HF Energy	-212.336691
Nuclear repulsion energy	188.757908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3360	0.01
2	A'	3226	3005	46.89
3	A'	3205	2986	67.38
4	A'	3151	2935	47.54
5	A'	3126	2912	14.39
6	A'	3040	2832	168.02
7	A'	1584	1475	0.59
8	A'	1554	1448	3.47
9	A'	1544	1439	13.41
10	A'	1487	1385	2.74
11	A'	1446	1347	0.56
12	A'	1355	1262	5.57
13	A'	1273	1186	1.75
14	A'	1206	1123	13.10
15	A'	1102	1027	7.24
16	A'	930	867	7.76
17	A'	852	794	6.57
18	A'	801	747	74.97
19	A'	436	406	0.35
20	A'	264	246	1.63
21	A'	192	179	0.84
22	A'	114	106	1.78
23	A"	3226	3005	8.72
24	A"	3205	2986	18.99
25	A"	3149	2934	0.53
26	A"	3125	2912	35.12
27	A"	3037	2829	9.92
28	A"	1573	1465	4.04
29	A"	1557	1450	6.88
30	A"	1550	1444	11.36
31	A"	1531	1426	31.14
32	A"	1468	1368	11.33
33	A"	1404	1308	20.28
34	A"	1321	1231	2.53
35	A"	1207	1125	39.81
36	A"	1151	1072	8.50
37	A"	1100	1025	2.47
38	A"	976	909	0.39
39	A"	829	773	0.50
40	A"	438	408	0.40
41	A"	264	246	0.59
42	A"	107	100	1.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.284	0.000
C2	0.017	0.519	1.219
C3	0.017	0.519	-1.219
C4	0.017	-0.372	2.451
C5	0.017	-0.372	-2.451
H6	-0.795	-0.890	0.000
H7	-0.835	1.213	1.260
H8	0.920	1.131	1.206
H9	-0.835	1.213	-1.260
H10	0.920	1.131	-1.206
H11	0.046	0.227	3.360
H12	-0.882	-0.987	2.485
H13	0.881	-1.032	2.438
H14	0.046	0.227	-3.360
H15	-0.882	-0.987	-2.485
H16	0.881	-1.032	-2.438

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4592	1.4592	2.4529	2.4529	1.0136	2.1334	2.0663	2.1334	2.0663	3.3986	2.7343	2.6926	3.3986	2.7343	2.6926
C2	1.4592		2.4370	1.5209	3.7763	2.0321	1.0993	1.0908	2.7106	2.6583	2.1613	2.1631	2.1539	4.5878	4.0975	4.0648
C3	1.4592	2.4370		3.7763	1.5209	2.0321	2.7106	2.6583	1.0993	1.0908	4.5878	4.0975	4.0648	2.1613	2.1631	2.1539
C4	2.4529	1.5209	3.7763		4.9026	2.6339	2.1578	2.1503	4.1238	4.0554	1.0884	1.0899	1.0874	5.8420	5.0548	5.0088
C5	2.4529	3.7763	1.5209	4.9026		2.6339	4.1238	4.0554	2.1578	2.1503	5.8420	5.0548	5.0088	1.0884	1.0899	1.0874
H6	1.0136	2.0321	2.0321	2.6339	2.6339		2.4512	2.9118	2.4512	2.9118	3.6391	2.4881	2.9621	3.6391	2.4881	2.9621
H7	2.1334	1.0993	2.7106	2.1578	4.1238	2.4512		1.7576	2.5190	3.0271	2.4815	2.5182	3.0613	4.8047	4.3427	4.6534
H8	2.0663	1.0908	2.6583	2.1503	4.0554	2.9118	1.7576		3.0271	2.4114	2.4943	3.0606	2.4895	4.7356	4.6206	4.2374
H9	2.1334	2.7106	1.0993	4.1238	2.1578	2.4512	2.5190	3.0271		1.7576	4.8047	4.3427	4.6534	2.4815	2.5182	3.0613
H10	2.0663	2.6583	1.0908	4.0554	2.1503	2.9118	3.0271	2.4114	1.7576		4.7356	4.6206	4.2374	2.4943	3.0606	2.4895
H11	3.3986	2.1613	4.5878	1.0884	5.8420	3.6391	2.4815	2.4943	4.8047	4.7356		1.7606	1.7700	6.7197	6.0409	5.9915
H12	2.7343	2.1631	4.0975	1.0899	5.0548	2.4881	2.5182	3.0606	4.3427	4.6206	1.7606		1.7641	6.0409	4.9694	5.2291
H13	2.6926	2.1539	4.0648	1.0874	5.0088	2.9621	3.0613	2.4895	4.6534	4.2374	1.7700	1.7641		5.9915	5.2291	4.8761
H14	3.3986	4.5878	2.1613	5.8420	1.0884	3.6391	4.8047	4.7356	2.4815	2.4943	6.7197	6.0409	5.9915		1.7606	1.7700
H15	2.7343	4.0975	2.1631	5.0548	1.0899	2.4881	4.3427	4.6206	2.5182	3.0606	6.0409	4.9694	5.2291	1.7606		1.7641
H16	2.6926	4.0648	2.1539	5.0088	1.0874	2.9621	4.6534	4.2374	3.0613	2.4895	5.9915	5.2291	4.8761	1.7700	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.777	N1	C2	H7	112.230
N1	C2	H8	107.377	N1	C3	C5	110.777
N1	C3	H9	112.230	N1	C3	H10	107.377
C2	N1	C3	113.248	C2	N1	H6	109.200
C2	C4	H11	110.763	C2	C4	H12	110.812
C2	C4	H13	110.231	C3	N1	H6	109.200
C3	C5	H14	110.763	C3	C5	H15	110.812
C3	C5	H16	110.231	C4	C2	H7	109.838
C4	C2	H8	109.748	C5	C3	H8	150.921
C5	C3	H10	109.748	H7	C2	H8	106.741
H9	C3	H10	106.741	H11	C4	H12	107.843
H11	C4	H13	108.873	H12	C4	H13	108.235
H14	C5	H15	107.843	H14	C5	H16	108.873
H15	C5	H16	108.235

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

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

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/6-31+G**

States and conformations

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