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	-213.587702
Energy at 298.15K	-213.600444
HF Energy	-213.587702
Nuclear repulsion energy	188.964424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3376	1.96
2	A'	3140	3013	51.88
3	A'	3118	2992	83.66
4	A'	3060	2937	63.71
5	A'	3048	2925	13.54
6	A'	2936	2817	202.31
7	A'	1541	1479	3.51
8	A'	1516	1454	3.02
9	A'	1505	1444	19.30
10	A'	1442	1384	3.58
11	A'	1404	1347	2.24
12	A'	1338	1284	4.14
13	A'	1245	1194	1.25
14	A'	1177	1130	15.76
15	A'	1081	1038	8.23
16	A'	914	877	8.00
17	A'	832	799	1.92
18	A'	784	752	78.10
19	A'	431	414	0.27
20	A'	265	254	0.89
21	A'	187	180	0.78
22	A'	114	109	1.31
23	A"	3139	3013	14.61
24	A"	3118	2992	18.02
25	A"	3058	2934	3.47
26	A"	3047	2924	32.33
27	A"	2931	2812	13.83
28	A"	1534	1472	19.80
29	A"	1527	1465	3.79
30	A"	1510	1449	10.43
31	A"	1496	1436	8.78
32	A"	1419	1362	21.07
33	A"	1367	1312	23.36
34	A"	1296	1244	5.28
35	A"	1190	1142	52.14
36	A"	1123	1078	7.89
37	A"	1079	1035	3.84
38	A"	958	920	0.17
39	A"	812	779	0.33
40	A"	429	412	0.63
41	A"	266	255	0.78
42	A"	120	115	1.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.281	0.000
C2	0.017	0.515	1.213
C3	0.017	0.515	-1.213
C4	0.017	-0.370	2.445
C5	0.017	-0.370	-2.445
H6	-0.800	-0.883	0.000
H7	-0.833	1.222	1.258
H8	0.923	1.133	1.206
H9	-0.833	1.222	-1.258
H10	0.923	1.133	-1.206
H11	0.075	0.224	3.360
H12	-0.897	-0.971	2.502
H13	0.867	-1.056	2.419
H14	0.075	0.224	-3.360
H15	-0.897	-0.971	-2.502
H16	0.867	-1.056	-2.419

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4510	1.4510	2.4461	2.4461	1.0157	2.1366	2.0670	2.1366	2.0670	3.3982	2.7515	2.6789	3.3982	2.7515	2.6789
C2	1.4510		2.4263	1.5167	3.7633	2.0241	1.1067	1.0966	2.7077	2.6558	2.1673	2.1694	2.1556	4.5828	4.1044	4.0480
C3	1.4510	2.4263		3.7633	1.5167	2.0241	2.7077	2.6558	1.1067	1.0966	4.5828	4.1044	4.0480	2.1673	2.1694	2.1556
C4	2.4461	1.5167	3.7633		4.8890	2.6282	2.1599	2.1482	4.1195	4.0502	1.0931	1.0954	1.0925	5.8352	5.0658	4.9849
C5	2.4461	3.7633	1.5167	4.8890		2.6282	4.1195	4.0502	2.1599	2.1482	5.8352	5.0658	4.9849	1.0931	1.0954	1.0925
H6	1.0157	2.0241	2.0241	2.6282	2.6282		2.4531	2.9138	2.4531	2.9138	3.6447	2.5051	2.9432	3.6447	2.5051	2.9432
H7	2.1366	1.1067	2.7077	2.1599	4.1195	2.4531		1.7599	2.5168	3.0276	2.4976	2.5221	3.0706	4.8116	4.3536	4.6483
H8	2.0670	1.0966	2.6558	2.1482	4.0502	2.9138	1.7599		3.0276	2.4114	2.4870	3.0692	2.5034	4.7318	4.6352	4.2349
H9	2.1366	2.7077	1.1067	4.1195	2.1599	2.4531	2.5168	3.0276		1.7599	4.8116	4.3536	4.6483	2.4976	2.5221	3.0706
H10	2.0670	2.6558	1.0966	4.0502	2.1482	2.9138	3.0276	2.4114	1.7599		4.7318	4.6352	4.2349	2.4870	3.0692	2.5034
H11	3.3982	2.1673	4.5828	1.0931	5.8352	3.6447	2.4976	2.4870	4.8116	4.7318		1.7639	1.7751	6.7200	6.0609	5.9721
H12	2.7515	2.1694	4.1044	1.0954	5.0658	2.5051	2.5221	3.0692	4.3536	4.6352	1.7639		1.7676	6.0609	5.0035	5.2281
H13	2.6789	2.1556	4.0480	1.0925	4.9849	2.9432	3.0706	2.5034	4.6483	4.2349	1.7751	1.7676		5.9721	5.2281	4.8385
H14	3.3982	4.5828	2.1673	5.8352	1.0931	3.6447	4.8116	4.7318	2.4976	2.4870	6.7200	6.0609	5.9721		1.7639	1.7751
H15	2.7515	4.1044	2.1694	5.0658	1.0954	2.5051	4.3536	4.6352	2.5221	3.0692	6.0609	5.0035	5.2281	1.7639		1.7676
H16	2.6789	4.0480	2.1556	4.9849	1.0925	2.9432	4.6483	4.2349	3.0706	2.5034	5.9721	5.2281	4.8385	1.7751	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.007	N1	C2	H7	112.610
N1	C2	H8	107.647	N1	C3	C5	111.007
N1	C3	H9	112.610	N1	C3	H10	107.647
C2	N1	C3	113.458	C2	N1	H6	109.004
C2	C4	H11	111.251	C2	C4	H12	111.282
C2	C4	H13	110.355	C3	N1	H6	109.004
C3	C5	H14	111.251	C3	C5	H15	111.282
C3	C5	H16	110.355	C4	C2	H7	109.851
C4	C2	H8	109.525	C5	C3	H8	151.062
C5	C3	H10	109.525	H7	C2	H8	106.022
H9	C3	H10	106.022	H11	C4	H12	107.416
H11	C4	H13	108.622	H12	C4	H13	107.782
H14	C5	H15	107.416	H14	C5	H16	108.622
H15	C5	H16	107.782

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.298
3	C	-0.298
4	C	-0.670
5	C	-0.670
6	H	0.301
7	H	0.186
8	H	0.220
9	H	0.186
10	H	0.220
11	H	0.222
12	H	0.214
13	H	0.231
14	H	0.222
15	H	0.214
16	H	0.231

	x	y	z
x	7.238	0.019	0.000
y	0.019	7.763	0.000
z	0.000	0.000	9.731

<r²>	186.302
(<r²>)^1/2	13.649

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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