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	-213.496416
Energy at 298.15K	-213.508986
HF Energy	-213.496416
Nuclear repulsion energy	187.259228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3349	2.06
2	A'	3067	3050	32.11
3	A'	3045	3027	57.35
4	A'	2969	2952	41.42
5	A'	2964	2946	35.51
6	A'	2826	2809	198.04
7	A'	1454	1445	0.78
8	A'	1426	1417	1.85
9	A'	1411	1403	14.00
10	A'	1367	1359	2.61
11	A'	1327	1319	0.36
12	A'	1267	1259	3.17
13	A'	1186	1179	0.95
14	A'	1119	1113	11.61
15	A'	1046	1040	8.24
16	A'	883	878	8.82
17	A'	799	795	1.72
18	A'	759	755	65.02
19	A'	418	415	0.16
20	A'	259	257	0.38
21	A'	180	179	0.62
22	A'	108	107	0.76
23	A"	3067	3050	12.97
24	A"	3045	3027	9.86
25	A"	2968	2951	28.46
26	A"	2963	2945	2.99
27	A"	2819	2803	21.08
28	A"	1449	1440	25.58
29	A"	1436	1428	1.72
30	A"	1421	1413	5.87
31	A"	1405	1397	2.88
32	A"	1341	1333	13.01
33	A"	1292	1284	43.68
34	A"	1228	1221	4.85
35	A"	1149	1143	47.92
36	A"	1067	1061	7.84
37	A"	1033	1027	5.75
38	A"	927	922	0.24
39	A"	785	780	0.24
40	A"	413	411	0.58
41	A"	259	257	0.79
42	A"	121	120	1.07

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.282	0.000
C2	0.018	0.518	1.223
C3	0.018	0.518	-1.223
C4	0.018	-0.374	2.461
C5	0.018	-0.374	-2.461
H6	-0.825	-0.878	0.000
H7	-0.840	1.244	1.277
H8	0.939	1.143	1.212
H9	-0.840	1.244	-1.277
H10	0.939	1.143	-1.212
H11	0.081	0.228	3.389
H12	-0.913	-0.978	2.521
H13	0.874	-1.077	2.433
H14	0.081	0.228	-3.389
H15	-0.913	-0.978	-2.521
H16	0.874	-1.077	-2.433

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4612	1.4612	2.4629	2.4629	1.0317	2.1669	2.0856	2.1669	2.0856	3.4281	2.7756	2.6989	3.4281	2.7756	2.6989
C2	1.4612		2.4451	1.5267	3.7903	2.0379	1.1246	1.1133	2.7405	2.6774	2.1872	2.1887	2.1780	4.6215	4.1372	4.0792
C3	1.4612	2.4451		3.7903	1.5267	2.0379	2.7405	2.6774	1.1246	1.1133	4.6215	4.1372	4.0792	2.1872	2.1887	2.1780
C4	2.4629	1.5267	3.7903		4.9224	2.6496	2.1808	2.1703	4.1629	4.0800	1.1082	1.1112	1.1084	5.8818	5.1038	5.0178
C5	2.4629	3.7903	1.5267	4.9224		2.6496	4.1629	4.0800	2.1808	2.1703	5.8818	5.1038	5.0178	1.1082	1.1112	1.1084
H6	1.0317	2.0379	2.0379	2.6496	2.6496		2.4769	2.9435	2.4769	2.9435	3.6785	2.5241	2.9738	3.6785	2.5241	2.9738
H7	2.1669	1.1246	2.7405	2.1808	4.1629	2.4769		1.7825	2.5545	3.0614	2.5183	2.5478	3.1082	4.8639	4.4010	4.6999
H8	2.0856	1.1133	2.6774	2.1703	4.0800	2.9435	1.7825		3.0614	2.4250	2.5125	3.1050	2.5343	4.7698	4.6761	4.2686
H9	2.1669	2.7405	1.1246	4.1629	2.1808	2.4769	2.5545	3.0614		1.7825	4.8639	4.4010	4.6999	2.5183	2.5478	3.1082
H10	2.0856	2.6774	1.1133	4.0800	2.1703	2.9435	3.0614	2.4250	1.7825		4.7698	4.6761	4.2686	2.5125	3.1050	2.5343
H11	3.4281	2.1872	4.6215	1.1082	5.8818	3.6785	2.5183	2.5125	4.8639	4.7698		1.7884	1.8021	6.7788	6.1132	6.0191
H12	2.7756	2.1887	4.1372	1.1112	5.1038	2.5241	2.5478	3.1050	4.4010	4.6761	1.7884		1.7920	6.1132	5.0411	5.2667
H13	2.6989	2.1780	4.0792	1.1084	5.0178	2.9738	3.1082	2.5343	4.6999	4.2686	1.8021	1.7920		6.0191	5.2667	4.8655
H14	3.4281	4.6215	2.1872	5.8818	1.1082	3.6785	4.8639	4.7698	2.5183	2.5125	6.7788	6.1132	6.0191		1.7884	1.8021
H15	2.7756	4.1372	2.1887	5.1038	1.1112	2.5241	4.4010	4.6761	2.5478	3.1050	6.1132	5.0411	5.2667	1.7884		1.7920
H16	2.6989	4.0792	2.1780	5.0178	1.1084	2.9738	4.6999	4.2686	3.1082	2.5343	6.0191	5.2667	4.8655	1.8021	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.020	N1	C2	H7	113.222
N1	C2	H8	107.444	N1	C3	C5	111.020
N1	C3	H9	113.222	N1	C3	H10	107.444
C2	N1	C3	113.584	C2	N1	H6	108.437
C2	C4	H11	111.222	C2	C4	H12	111.170
C2	C4	H13	110.485	C3	N1	H6	108.437
C3	C5	H14	111.222	C3	C5	H15	111.170
C3	C5	H16	110.485	C4	C2	H7	109.753
C4	C2	H8	109.594	C5	C3	H8	150.961
C5	C3	H10	109.594	H7	C2	H8	105.598
H9	C3	H10	105.598	H11	C4	H12	107.374
H11	C4	H13	108.778	H12	C4	H13	107.678
H14	C5	H15	107.374	H14	C5	H16	108.778
H15	C5	H16	107.678

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

using model chemistry: PBEPBE/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	-0.201
2	C	0.000
3	C	0.000
4	C	-0.061
5	C	-0.061
6	H	0.074
7	H	-0.001
8	H	0.028
9	H	-0.001
10	H	0.028
11	H	0.029
12	H	0.029
13	H	0.039
14	H	0.029
15	H	0.029
16	H	0.039

	x	y	z	Total
	-0.674	0.245	0.000	0.717
CHELPG
AIM
ESP

<r²>	188.933
(<r²>)^1/2	13.745

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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