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	-213.156481
Energy at 298.15K	-213.169238
HF Energy	-212.330394
Nuclear repulsion energy	187.537159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3313	1.07
2	A'	3156	2990	43.46
3	A'	3136	2970	67.70
4	A'	3077	2915	52.51
5	A'	3057	2896	16.10
6	A'	2968	2812	160.81
7	A'	1530	1450	0.42
8	A'	1500	1421	2.30
9	A'	1489	1410	10.68
10	A'	1446	1369	2.15
11	A'	1399	1325	0.14
12	A'	1331	1261	5.52
13	A'	1247	1181	1.00
14	A'	1178	1116	13.50
15	A'	1088	1031	6.31
16	A'	922	873	11.57
17	A'	835	791	12.84
18	A'	812	769	46.42
19	A'	431	409	0.27
20	A'	269	255	0.79
21	A'	187	177	0.54
22	A'	114	108	1.10
23	A"	3156	2990	11.30
24	A"	3135	2970	15.94
25	A"	3073	2911	0.30
26	A"	3057	2896	33.70
27	A"	2963	2807	7.80
28	A"	1523	1443	23.63
29	A"	1512	1432	6.14
30	A"	1497	1418	4.50
31	A"	1483	1405	6.59
32	A"	1418	1344	11.16
33	A"	1365	1294	36.31
34	A"	1289	1221	2.69
35	A"	1191	1129	34.25
36	A"	1119	1060	6.06
37	A"	1078	1021	3.06
38	A"	961	910	0.49
39	A"	810	767	0.35
40	A"	427	405	0.63
41	A"	268	254	0.71
42	A"	109	103	1.04

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	-0.292	0.000
C2	0.018	0.520	1.218
C3	0.018	0.520	-1.218
C4	0.018	-0.372	2.460
C5	0.018	-0.372	-2.460
H6	-0.838	-0.857	0.000
H7	-0.840	1.233	1.263
H8	0.936	1.139	1.207
H9	-0.840	1.233	-1.263
H10	0.936	1.139	-1.207
H11	0.072	0.232	3.383
H12	-0.905	-0.981	2.508
H13	0.880	-1.061	2.432
H14	0.072	0.232	-3.383
H15	-0.905	-0.981	-2.508
H16	0.880	-1.061	-2.432

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4642	1.4642	2.4610	2.4610	1.0254	2.1583	2.0858	2.1583	2.0858	3.4239	2.7598	2.6926	3.4239	2.7598	2.6926
C2	1.4642		2.4360	1.5293	3.7845	2.0280	1.1162	1.1074	2.7204	2.6663	2.1849	2.1840	2.1725	4.6105	4.1218	4.0705
C3	1.4642	2.4360		3.7845	1.5293	2.0280	2.7204	2.6663	1.1162	1.1074	4.6105	4.1218	4.0705	2.1849	2.1840	2.1725
C4	2.4610	1.5293	3.7845		4.9195	2.6491	2.1783	2.1671	4.1441	4.0714	1.1047	1.1067	1.1040	5.8743	5.0893	5.0149
C5	2.4610	3.7845	1.5293	4.9195		2.6491	4.1441	4.0714	2.1783	2.1671	5.8743	5.0893	5.0149	1.1047	1.1067	1.1040
H6	1.0254	2.0280	2.0280	2.6491	2.6491		2.4420	2.9310	2.4420	2.9310	3.6685	2.5120	2.9847	3.6685	2.5120	2.9847
H7	2.1583	1.1162	2.7204	2.1783	4.1441	2.4420		1.7795	2.5264	3.0443	2.5155	2.5407	3.0967	4.8397	4.3735	4.6775
H8	2.0858	1.1074	2.6663	2.1671	4.0714	2.9310	1.7795		3.0443	2.4150	2.5109	3.0947	2.5193	4.7587	4.6573	4.2537
H9	2.1583	2.7204	1.1162	4.1441	2.1783	2.4420	2.5264	3.0443		1.7795	4.8397	4.3735	4.6775	2.5155	2.5407	3.0967
H10	2.0858	2.6663	1.1074	4.0714	2.1671	2.9310	3.0443	2.4150	1.7795		4.7587	4.6573	4.2537	2.5109	3.0947	2.5193
H11	3.4239	2.1849	4.6105	1.1047	5.8743	3.6685	2.5155	2.5109	4.8397	4.7587		1.7861	1.7972	6.7663	6.0935	6.0119
H12	2.7598	2.1840	4.1218	1.1067	5.0893	2.5120	2.5407	3.0947	4.3735	4.6573	1.7861		1.7886	6.0935	5.0161	5.2535
H13	2.6926	2.1725	4.0705	1.1040	5.0149	2.9847	3.0967	2.5193	4.6775	4.2537	1.7972	1.7886		6.0119	5.2535	4.8644
H14	3.4239	4.6105	2.1849	5.8743	1.1047	3.6685	4.8397	4.7587	2.5155	2.5109	6.7663	6.0935	6.0119		1.7861	1.7972
H15	2.7598	4.1218	2.1840	5.0893	1.1067	2.5120	4.3735	4.6573	2.5407	3.0947	6.0935	5.0161	5.2535	1.7861		1.7886
H16	2.6926	4.0705	2.1725	5.0149	1.1040	2.9847	4.6775	4.2537	3.0967	2.5193	6.0119	5.2535	4.8644	1.7972	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.575	N1	C2	H7	112.834
N1	C2	H8	107.594	N1	C3	C5	110.575
N1	C3	H9	112.834	N1	C3	H10	107.594
C2	N1	C3	112.575	C2	N1	H6	107.792
C2	C4	H11	111.073	C2	C4	H12	110.876
C2	C4	H13	110.131	C3	N1	H6	107.792
C3	C5	H14	111.073	C3	C5	H15	110.876
C3	C5	H16	110.131	C4	C2	H7	109.867
C4	C2	H8	109.508	C5	C3	H8	150.940
C5	C3	H10	109.508	H7	C2	H8	106.311
H9	C3	H10	106.311	H11	C4	H12	107.739
H11	C4	H13	108.921	H12	C4	H13	108.005
H14	C5	H15	107.739	H14	C5	H16	108.921
H15	C5	H16	108.005

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

using model chemistry: CCSD/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

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

using model chemistry: CCSD/cc-pVDZ

States and conformations

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