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	-213.570673
Energy at 298.15K	-213.583346
HF Energy	-213.311420
Nuclear repulsion energy	187.841354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3497	0.21
2	A'	3142	3142	45.50
3	A'	3122	3122	67.05
4	A'	3069	3069	47.28
5	A'	3049	3049	14.68
6	A'	2953	2953	179.77
7	A'	1515	1515	1.54
8	A'	1487	1487	2.59
9	A'	1478	1478	12.77
10	A'	1421	1421	2.58
11	A'	1385	1385	0.59
12	A'	1315	1315	4.44
13	A'	1226	1226	1.40
14	A'	1162	1162	11.39
15	A'	1072	1072	7.63
16	A'	900	900	4.62
17	A'	824	824	1.28
18	A'	765	765	68.44
19	A'	425	425	0.19
20	A'	252	252	1.18
21	A'	186	186	0.84
22	A'	111	111	1.27
23	A"	3142	3142	9.74
24	A"	3122	3122	18.66
25	A"	3066	3066	0.97
26	A"	3048	3048	34.80
27	A"	2949	2949	14.69
28	A"	1505	1505	5.65
29	A"	1499	1499	15.50
30	A"	1484	1484	4.40
31	A"	1468	1468	13.52
32	A"	1399	1399	11.50
33	A"	1346	1346	23.29
34	A"	1279	1279	3.80
35	A"	1166	1166	49.34
36	A"	1110	1110	7.37
37	A"	1066	1066	2.16
38	A"	948	948	0.46
39	A"	805	805	0.41
40	A"	427	427	0.37
41	A"	252	252	0.60
42	A"	113	113	0.88

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.285	0.000
C2	0.017	0.518	1.222
C3	0.017	0.518	-1.222
C4	0.017	-0.371	2.462
C5	0.017	-0.371	-2.462
H6	-0.799	-0.895	0.000
H7	-0.841	1.221	1.264
H8	0.928	1.136	1.209
H9	-0.841	1.221	-1.264
H10	0.928	1.136	-1.209
H11	0.037	0.237	3.376
H12	-0.887	-0.998	2.496
H13	0.892	-1.034	2.459
H14	0.037	0.237	-3.376
H15	-0.887	-0.998	-2.496
H16	0.892	-1.034	-2.459

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4626	1.4626	2.4631	2.4631	1.0195	2.1447	2.0764	2.1447	2.0764	3.4162	2.7490	2.7157	3.4162	2.7490	2.7157
C2	1.4626		2.4449	1.5253	3.7899	2.0394	1.1098	1.1008	2.7224	2.6693	2.1720	2.1767	2.1691	4.6072	4.1163	4.0902
C3	1.4626	2.4449		3.7899	1.5253	2.0394	2.7224	2.6693	1.1098	1.1008	4.6072	4.1163	4.0902	2.1720	2.1767	2.1691
C4	2.4631	1.5253	3.7899		4.9232	2.6459	2.1692	2.1611	4.1412	4.0716	1.0985	1.1004	1.0977	5.8693	5.0784	5.0418
C5	2.4631	3.7899	1.5253	4.9232		2.6459	4.1412	4.0716	2.1692	2.1611	5.8693	5.0784	5.0418	1.0985	1.1004	1.0977
H6	1.0195	2.0394	2.0394	2.6459	2.6459		2.4650	2.9280	2.4650	2.9280	3.6577	2.4999	2.9880	3.6577	2.4999	2.9880
H7	2.1447	1.1098	2.7224	2.1692	4.1412	2.4650		1.7716	2.5276	3.0418	2.4899	2.5382	3.0850	4.8236	4.3660	4.6850
H8	2.0764	1.1008	2.6693	2.1611	4.0716	2.9280	1.7716		3.0418	2.4187	2.5096	3.0828	2.5049	4.7571	4.6453	4.2627
H9	2.1447	2.7224	1.1098	4.1412	2.1692	2.4650	2.5276	3.0418		1.7716	4.8236	4.3660	4.6850	2.4899	2.5382	3.0850
H10	2.0764	2.6693	1.1008	4.0716	2.1611	2.9280	3.0418	2.4187	1.7716		4.7571	4.6453	4.2627	2.5096	3.0828	2.5049
H11	3.4162	2.1720	4.6072	1.0985	5.8693	3.6577	2.4899	2.5096	4.8236	4.7571		1.7753	1.7856	6.7522	6.0714	6.0331
H12	2.7490	2.1767	4.1163	1.1004	5.0784	2.4999	2.5382	3.0828	4.3660	4.6453	1.7753		1.7797	6.0714	4.9926	5.2653
H13	2.7157	2.1691	4.0902	1.0977	5.0418	2.9880	3.0850	2.5049	4.6850	4.2627	1.7856	1.7797		6.0331	5.2653	4.9184
H14	3.4162	4.6072	2.1720	5.8693	1.0985	3.6577	4.8236	4.7571	2.4899	2.5096	6.7522	6.0714	6.0331		1.7753	1.7856
H15	2.7490	4.1163	2.1767	5.0784	1.1004	2.4999	4.3660	4.6453	2.5382	3.0828	6.0714	4.9926	5.2653	1.7753		1.7797
H16	2.7157	4.0902	2.1691	5.0418	1.0977	2.9880	4.6850	4.2627	3.0850	2.5049	6.0331	5.2653	4.9184	1.7856	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.032	N1	C2	H7	112.249
N1	C2	H8	107.361	N1	C3	C5	111.032
N1	C3	H9	112.249	N1	C3	H10	107.361
C2	N1	C3	113.406	C2	N1	H6	109.196
C2	C4	H11	110.697	C2	C4	H12	110.955
C2	C4	H13	110.507	C3	N1	H6	109.196
C3	C5	H14	110.697	C3	C5	H15	110.955
C3	C5	H16	110.507	C4	C2	H7	109.806
C4	C2	H8	109.706	C5	C3	H8	151.064
C5	C3	H10	109.706	H7	C2	H8	106.537
H9	C3	H10	106.537	H11	C4	H12	107.675
H11	C4	H13	108.782	H12	C4	H13	108.128
H14	C5	H15	107.675	H14	C5	H16	108.782
H15	C5	H16	108.128

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	-0.457
2	C	0.912
3	C	0.912
4	C	0.690
5	C	0.690
6	H	-0.027
7	H	-0.364
8	H	-0.415
9	H	-0.364
10	H	-0.415
11	H	-0.194
12	H	-0.230
13	H	-0.158
14	H	-0.194
15	H	-0.230
16	H	-0.158

	x	y	z	Total
	-0.791	0.477	0.000	0.923
CHELPG
AIM
ESP

	x	y	z
x	8.285	-0.152	0.000
y	-0.152	9.078	0.000
z	0.000	0.000	11.254

<r²>	188.825
(<r²>)^1/2	13.741

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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