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	-213.487559
Energy at 298.15K	-213.500114
HF Energy	-213.487559
Nuclear repulsion energy	187.352561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3315	3.73
2	A'	3076	3025	40.43
3	A'	3054	3003	61.25
4	A'	2985	2935	60.28
5	A'	2979	2930	15.41
6	A'	2845	2798	186.35
7	A'	1509	1484	0.82
8	A'	1483	1459	2.12
9	A'	1473	1448	13.94
10	A'	1400	1377	3.32
11	A'	1368	1345	0.24
12	A'	1294	1273	2.98
13	A'	1210	1190	1.12
14	A'	1139	1120	12.09
15	A'	1046	1029	5.77
16	A'	894	880	12.44
17	A'	808	795	1.93
18	A'	762	749	73.46
19	A'	418	411	0.17
20	A'	256	252	0.91
21	A'	181	178	0.91
22	A'	109	107	1.04
23	A"	3076	3025	11.25
24	A"	3053	3003	14.47
25	A"	2984	2935	23.48
26	A"	2977	2928	6.14
27	A"	2838	2791	18.77
28	A"	1497	1472	3.84
29	A"	1482	1458	3.24
30	A"	1478	1453	12.27
31	A"	1450	1426	17.17
32	A"	1384	1361	13.16
33	A"	1323	1301	38.77
34	A"	1256	1235	5.02
35	A"	1145	1126	48.20
36	A"	1088	1070	11.87
37	A"	1046	1029	4.46
38	A"	931	915	0.19
39	A"	793	780	0.40
40	A"	416	409	0.54
41	A"	257	253	0.71
42	A"	116	114	1.26

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.288	0.000
C2	0.017	0.518	1.222
C3	0.017	0.518	-1.222
C4	0.017	-0.371	2.465
C5	0.017	-0.371	-2.465
H6	-0.824	-0.880	0.000
H7	-0.836	1.239	1.273
H8	0.936	1.136	1.210
H9	-0.836	1.239	-1.273
H10	0.936	1.136	-1.210
H11	0.065	0.235	3.385
H12	-0.902	-0.983	2.519
H13	0.880	-1.058	2.448
H14	0.065	0.235	-3.385
H15	-0.902	-0.983	-2.519
H16	0.880	-1.058	-2.448

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4636	1.4636	2.4669	2.4669	1.0291	2.1630	2.0816	2.1630	2.0816	3.4260	2.7698	2.7077	3.4260	2.7698	2.7077
C2	1.4636		2.4442	1.5286	3.7932	2.0384	1.1185	1.1073	2.7336	2.6718	2.1823	2.1860	2.1749	4.6164	4.1340	4.0864
C3	1.4636	2.4442		3.7932	1.5286	2.0384	2.7336	2.6718	1.1185	1.1073	4.6164	4.1340	4.0864	2.1823	2.1860	2.1749
C4	2.4669	1.5286	3.7932		4.9309	2.6543	2.1779	2.1663	4.1587	4.0769	1.1031	1.1055	1.1025	5.8825	5.1048	5.0360
C5	2.4669	3.7932	1.5286	4.9309		2.6543	4.1587	4.0769	2.1779	2.1663	5.8825	5.1048	5.0360	1.1031	1.1055	1.1025
H6	1.0291	2.0384	2.0384	2.6543	2.6543		2.4715	2.9367	2.4715	2.9367	3.6737	2.5219	2.9884	3.6737	2.5219	2.9884
H7	2.1630	1.1185	2.7336	2.1779	4.1587	2.4715		1.7765	2.5455	3.0518	2.5066	2.5481	3.0986	4.8496	4.3949	4.6975
H8	2.0816	1.1073	2.6718	2.1663	4.0769	2.9367	1.7765		3.0518	2.4191	2.5107	3.0954	2.5199	4.7627	4.6655	4.2656
H9	2.1630	2.7336	1.1185	4.1587	2.1779	2.4715	2.5455	3.0518		1.7765	4.8496	4.3949	4.6975	2.5066	2.5481	3.0986
H10	2.0816	2.6718	1.1073	4.0769	2.1663	2.9367	3.0518	2.4191	1.7765		4.7627	4.6655	4.2656	2.5107	3.0954	2.5199
H11	3.4260	2.1823	4.6164	1.1031	5.8825	3.6737	2.5066	2.5107	4.8496	4.7627		1.7809	1.7928	6.7709	6.1055	6.0307
H12	2.7698	2.1860	4.1340	1.1055	5.1048	2.5219	2.5481	3.0954	4.3949	4.6655	1.7809		1.7847	6.1055	5.0371	5.2774
H13	2.7077	2.1749	4.0864	1.1025	5.0360	2.9884	3.0986	2.5199	4.6975	4.2656	1.7928	1.7847		6.0307	5.2774	4.8967
H14	3.4260	4.6164	2.1823	5.8825	1.1031	3.6737	4.8496	4.7627	2.5066	2.5107	6.7709	6.1055	6.0307		1.7809	1.7928
H15	2.7698	4.1340	2.1860	5.1048	1.1055	2.5219	4.3949	4.6655	2.5481	3.0954	6.1055	5.0371	5.2774	1.7809		1.7847
H16	2.7077	4.0864	2.1749	5.0360	1.1025	2.9884	4.6975	4.2656	3.0986	2.5199	6.0307	5.2774	4.8967	1.7928	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.043	N1	C2	H7	113.111
N1	C2	H8	107.319	N1	C3	C5	111.043
N1	C3	H9	113.111	N1	C3	H10	107.319
C2	N1	C3	113.224	C2	N1	H6	108.462
C2	C4	H11	111.007	C2	C4	H12	111.163
C2	C4	H13	110.461	C3	N1	H6	108.462
C3	C5	H14	111.007	C3	C5	H15	111.163
C3	C5	H16	110.461	C4	C2	H7	109.757
C4	C2	H8	109.503	C5	C3	H8	151.025
C5	C3	H10	109.503	H7	C2	H8	105.906
H9	C3	H10	105.906	H11	C4	H12	107.482
H11	C4	H13	108.750	H12	C4	H13	107.858
H14	C5	H15	107.482	H14	C5	H16	108.750
H15	C5	H16	107.858

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

using model chemistry: PBEPBEultrafine/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

Number	Element	Mulliken
1	N	-0.510
2	C	-0.151
3	C	-0.151
4	C	-0.492
5	C	-0.492
6	H	0.288
7	H	0.120
8	H	0.153
9	H	0.120
10	H	0.153
11	H	0.157
12	H	0.151
13	H	0.172
14	H	0.157
15	H	0.151
16	H	0.172

	x	y	z	Total
	-0.788	0.331	0.000	0.854
CHELPG
AIM
ESP

	x	y	z
x	6.967	0.106	0.000
y	0.106	7.374	0.000
z	0.000	0.000	9.586

<r²>	188.748
(<r²>)^1/2	13.739

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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