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	-212.707695
Energy at 298.15K	-212.720255
HF Energy	-212.246267
Nuclear repulsion energy	184.747721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3365	1.55
2	A'	3139	3030	70.88
3	A'	3115	3007	97.12
4	A'	3069	2963	52.85
5	A'	3019	2914	17.11
6	A'	2939	2837	192.58
7	A'	1557	1503	2.10
8	A'	1543	1489	4.55
9	A'	1531	1478	16.25
10	A'	1456	1405	6.04
11	A'	1437	1387	0.60
12	A'	1319	1274	3.07
13	A'	1257	1213	4.61
14	A'	1173	1132	10.96
15	A'	1058	1021	3.64
16	A'	904	873	8.80
17	A'	846	817	4.43
18	A'	710	685	104.32
19	A'	415	401	0.50
20	A'	251	242	1.75
21	A'	181	174	1.73
22	A'	101	97	2.33
23	A"	3138	3029	8.36
24	A"	3115	3007	28.52
25	A"	3068	2961	0.30
26	A"	3019	2914	49.99
27	A"	2936	2834	13.23
28	A"	1550	1496	0.14
29	A"	1542	1488	0.79
30	A"	1535	1481	7.49
31	A"	1506	1454	18.88
32	A"	1452	1401	18.03
33	A"	1387	1339	20.22
34	A"	1297	1252	3.54
35	A"	1155	1115	28.77
36	A"	1139	1100	35.64
37	A"	1076	1039	1.01
38	A"	945	912	0.37
39	A"	835	806	0.72
40	A"	420	405	0.75
41	A"	249	240	0.64
42	A"	96	92	1.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	-0.275	0.000
C2	0.016	0.539	1.257
C3	0.016	0.539	-1.257
C4	0.016	-0.388	2.503
C5	0.016	-0.388	-2.503
H6	-0.753	-0.957	0.000
H7	-0.852	1.241	1.305
H8	0.936	1.153	1.246
H9	-0.852	1.241	-1.305
H10	0.936	1.153	-1.246
H11	0.062	0.209	3.432
H12	-0.904	-1.003	2.538
H13	0.888	-1.063	2.467
H14	0.062	0.209	-3.432
H15	-0.904	-1.003	-2.538
H16	0.888	-1.063	-2.467

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4977	1.4977	2.5056	2.5056	1.0282	2.1802	2.1063	2.1802	2.1063	3.4659	2.7956	2.7324	3.4659	2.7956	2.7324
C2	1.4977		2.5145	1.5532	3.8729	2.1003	1.1168	1.1058	2.7949	2.7363	2.1998	2.2050	2.1887	4.7007	4.1981	4.1467
C3	1.4977	2.5145		3.8729	1.5532	2.1003	2.7949	2.7363	1.1168	1.1058	4.7007	4.1981	4.1467	2.1998	2.2050	2.1887
C4	2.5056	1.5532	3.8729		5.0060	2.6795	2.2002	2.1915	4.2320	4.1563	1.1052	1.1063	1.1030	5.9648	5.1606	5.0904
C5	2.5056	3.8729	1.5532	5.0060		2.6795	4.2320	4.1563	2.2002	2.1915	5.9648	5.1606	5.0904	1.1052	1.1063	1.1030
H6	1.0282	2.1003	2.1003	2.6795	2.6795		2.5581	2.9761	2.5581	2.9761	3.7150	2.5426	2.9644	3.7150	2.5426	2.9644
H7	2.1802	1.1168	2.7949	2.2002	4.2320	2.5581		1.7905	2.6107	3.1161	2.5340	2.5598	3.1116	4.9335	4.4501	4.7499
H8	2.1063	1.1058	2.7363	2.1915	4.1563	2.9761	1.7905		3.1161	2.4915	2.5361	3.1142	2.5308	4.8509	4.7269	4.3239
H9	2.1802	2.7949	1.1168	4.2320	2.2002	2.5581	2.6107	3.1161		1.7905	4.9335	4.4501	4.7499	2.5340	2.5598	3.1116
H10	2.1063	2.7363	1.1058	4.1563	2.1915	2.9761	3.1161	2.4915	1.7905		4.8509	4.7269	4.3239	2.5361	3.1142	2.5308
H11	3.4659	2.1998	4.7007	1.1052	5.9648	3.7150	2.5340	2.5361	4.9335	4.8509		1.7889	1.7975	6.8633	6.1672	6.0901
H12	2.7956	2.2050	4.1981	1.1063	5.1606	2.5426	2.5598	3.1142	4.4501	4.7269	1.7889		1.7938	6.1672	5.0755	5.3157
H13	2.7324	2.1887	4.1467	1.1030	5.0904	2.9644	3.1116	2.5308	4.7499	4.3239	1.7975	1.7938		6.0901	5.3157	4.9333
H14	3.4659	4.7007	2.1998	5.9648	1.1052	3.7150	4.9335	4.8509	2.5340	2.5361	6.8633	6.1672	6.0901		1.7889	1.7975
H15	2.7956	4.1981	2.2050	5.1606	1.1063	2.5426	4.4501	4.7269	2.5598	3.1142	6.1672	5.0755	5.3157	1.7889		1.7938
H16	2.7324	4.1467	2.1887	5.0904	1.1030	2.9644	4.7499	4.3239	3.1116	2.5308	6.0901	5.3157	4.9333	1.7975	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.407	N1	C2	H7	112.180
N1	C2	H8	107.038	N1	C3	C5	110.407
N1	C3	H9	112.180	N1	C3	H10	107.038
C2	N1	C3	114.157	C2	N1	H6	111.144
C2	C4	H11	110.556	C2	C4	H12	110.897
C2	C4	H13	109.815	C3	N1	H6	111.144
C3	C5	H14	110.556	C3	C5	H15	110.897
C3	C5	H16	109.815	C4	C2	H7	109.909
C4	C2	H8	109.871	C5	C3	H8	150.188
C5	C3	H10	109.871	H7	C2	H8	107.335
H9	C3	H10	107.335	H11	C4	H12	107.976
H11	C4	H13	108.973	H12	C4	H13	108.564
H14	C5	H15	107.976	H14	C5	H16	108.973
H15	C5	H16	108.564

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

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

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