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	-213.565966
Energy at 298.15K	-213.578651
HF Energy	-213.565966
Nuclear repulsion energy	188.944754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3387	0.33
2	A'	3152	3019	34.66
3	A'	3130	2998	55.50
4	A'	3056	2927	63.79
5	A'	3051	2922	4.51
6	A'	2938	2814	156.05
7	A'	1526	1461	1.38
8	A'	1496	1433	1.69
9	A'	1486	1423	11.97
10	A'	1428	1368	2.96
11	A'	1391	1332	0.59
12	A'	1320	1264	3.97
13	A'	1237	1184	1.42
14	A'	1171	1122	15.03
15	A'	1081	1035	6.06
16	A'	907	869	7.54
17	A'	823	788	1.42
18	A'	767	735	71.41
19	A'	429	411	0.30
20	A'	256	246	0.87
21	A'	184	176	0.91
22	A'	112	107	0.90
23	A"	3152	3019	11.35
24	A"	3130	2998	11.59
25	A"	3055	2926	14.32
26	A"	3050	2921	13.09
27	A"	2933	2809	13.38
28	A"	1514	1450	13.24
29	A"	1506	1442	10.28
30	A"	1492	1429	7.12
31	A"	1476	1413	11.12
32	A"	1403	1344	13.44
33	A"	1354	1297	30.86
34	A"	1282	1227	3.39
35	A"	1194	1144	45.12
36	A"	1115	1067	7.60
37	A"	1070	1025	3.86
38	A"	955	914	0.12
39	A"	805	771	0.42
40	A"	424	406	0.43
41	A"	258	247	0.68
42	A"	120	115	0.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.278	0.000
C2	0.017	0.515	1.212
C3	0.017	0.515	-1.212
C4	0.017	-0.371	2.445
C5	0.017	-0.371	-2.445
H6	-0.794	-0.889	0.000
H7	-0.833	1.224	1.261
H8	0.925	1.134	1.204
H9	-0.833	1.224	-1.261
H10	0.925	1.134	-1.204
H11	0.059	0.227	3.359
H12	-0.892	-0.982	2.491
H13	0.875	-1.049	2.428
H14	0.059	0.227	-3.359
H15	-0.892	-0.982	-2.491
H16	0.875	-1.049	-2.428

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4491	1.4491	2.4464	2.4464	1.0150	2.1379	2.0661	2.1379	2.0661	3.3973	2.7431	2.6876	3.3973	2.7431	2.6876
C2	1.4491		2.4246	1.5183	3.7630	2.0247	1.1075	1.0984	2.7097	2.6545	2.1667	2.1685	2.1589	4.5808	4.0963	4.0538
C3	1.4491	2.4246		3.7630	1.5183	2.0247	2.7097	2.6545	1.1075	1.0984	4.5808	4.0963	4.0538	2.1667	2.1685	2.1589
C4	2.4464	1.5183	3.7630		4.8893	2.6271	2.1607	2.1513	4.1233	4.0503	1.0937	1.0961	1.0934	5.8348	5.0553	4.9935
C5	2.4464	3.7630	1.5183	4.8893		2.6271	4.1233	4.0503	2.1607	2.1513	5.8348	5.0553	4.9935	1.0937	1.0961	1.0934
H6	1.0150	2.0247	2.0247	2.6271	2.6271		2.4612	2.9147	2.4612	2.9147	3.6411	2.4942	2.9504	3.6411	2.4942	2.9504
H7	2.1379	1.1075	2.7097	2.1607	4.1233	2.4612		1.7607	2.5224	3.0291	2.4884	2.5261	3.0732	4.8103	4.3527	4.6574
H8	2.0661	1.0984	2.6545	2.1513	4.0503	2.9147	1.7607		3.0291	2.4086	2.4930	3.0711	2.5026	4.7326	4.6292	4.2376
H9	2.1379	2.7097	1.1075	4.1233	2.1607	2.4612	2.5224	3.0291		1.7607	4.8103	4.3527	4.6574	2.4884	2.5261	3.0732
H10	2.0661	2.6545	1.0984	4.0503	2.1513	2.9147	3.0291	2.4086	1.7607		4.7326	4.6292	4.2376	2.4930	3.0711	2.5026
H11	3.3973	2.1667	4.5808	1.0937	5.8348	3.6411	2.4884	2.4930	4.8103	4.7326		1.7666	1.7779	6.7185	6.0487	5.9817
H12	2.7431	2.1685	4.0963	1.0961	5.0553	2.4942	2.5261	3.0711	4.3527	4.6292	1.7666		1.7697	6.0487	4.9811	5.2265
H13	2.6876	2.1589	4.0538	1.0934	4.9935	2.9504	3.0732	2.5026	4.6574	4.2376	1.7779	1.7697		5.9817	5.2265	4.8553
H14	3.3973	4.5808	2.1667	5.8348	1.0937	3.6411	4.8103	4.7326	2.4884	2.4930	6.7185	6.0487	5.9817		1.7666	1.7779
H15	2.7431	4.0963	2.1685	5.0553	1.0961	2.4942	4.3527	4.6292	2.5261	3.0711	6.0487	4.9811	5.2265	1.7666		1.7697
H16	2.6876	4.0538	2.1589	4.9935	1.0934	2.9504	4.6574	4.2376	3.0732	2.5026	5.9817	5.2265	4.8553	1.7779	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.039	N1	C2	H7	112.801
N1	C2	H8	107.594	N1	C3	C5	111.039
N1	C3	H9	112.801	N1	C3	H10	107.594
C2	N1	C3	113.559	C2	N1	H6	109.236
C2	C4	H11	111.054	C2	C4	H12	111.053
C2	C4	H13	110.446	C3	N1	H6	109.236
C3	C5	H14	111.054	C3	C5	H15	111.053
C3	C5	H16	110.446	C4	C2	H7	109.754
C4	C2	H8	109.552	C5	C3	H8	151.041
C5	C3	H10	109.552	H7	C2	H8	105.914
H9	C3	H10	105.914	H11	C4	H12	107.557
H11	C4	H13	108.762	H12	C4	H13	107.853
H14	C5	H15	107.557	H14	C5	H16	108.762
H15	C5	H16	107.853

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.332
2	C	-0.140
3	C	-0.140
4	C	-0.451
5	C	-0.451
6	H	0.230
7	H	0.096
8	H	0.126
9	H	0.096
10	H	0.126
11	H	0.138
12	H	0.133
13	H	0.150
14	H	0.138
15	H	0.133
16	H	0.150

	x	y	z	Total
	-0.723	0.290	0.000	0.779
CHELPG
AIM
ESP

	x	y	z
x	6.986	0.099	0.000
y	0.099	7.411	0.000
z	0.000	0.000	9.532

<r²>	185.841
(<r²>)^1/2	13.632

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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