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	-213.844558
Energy at 298.15K	-213.857247
HF Energy	-213.844558
Nuclear repulsion energy	188.065033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3359	3.24
2	A'	3106	3001	62.46
3	A'	3085	2982	93.93
4	A'	3037	2934	66.09
5	A'	3026	2924	11.67
6	A'	2910	2812	209.47
7	A'	1544	1492	2.37
8	A'	1519	1468	2.84
9	A'	1508	1458	16.79
10	A'	1439	1390	3.67
11	A'	1411	1364	1.42
12	A'	1335	1290	4.12
13	A'	1240	1198	1.31
14	A'	1169	1130	13.00
15	A'	1054	1019	6.84
16	A'	910	879	7.50
17	A'	832	804	0.86
18	A'	776	749	78.65
19	A'	425	411	0.20
20	A'	261	253	0.87
21	A'	187	181	0.77
22	A'	110	106	1.32
23	A"	3106	3001	14.31
24	A"	3085	2981	23.23
25	A"	3033	2930	8.03
26	A"	3025	2923	29.45
27	A"	2904	2806	14.68
28	A"	1534	1482	6.84
29	A"	1527	1475	8.54
30	A"	1514	1463	11.56
31	A"	1497	1447	10.46
32	A"	1422	1374	15.09
33	A"	1369	1323	27.84
34	A"	1297	1254	5.63
35	A"	1156	1117	54.48
36	A"	1121	1084	13.95
37	A"	1070	1034	0.82
38	A"	943	912	0.57
39	A"	814	786	0.31
40	A"	429	415	0.50
41	A"	262	253	0.78
42	A"	112	108	1.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.280	0.000
C2	0.017	0.518	1.223
C3	0.017	0.518	-1.223
C4	0.017	-0.373	2.461
C5	0.017	-0.373	-2.461
H6	-0.802	-0.883	0.000
H7	-0.834	1.223	1.270
H8	0.923	1.136	1.217
H9	-0.834	1.223	-1.270
H10	0.923	1.136	-1.217
H11	0.073	0.223	3.375
H12	-0.896	-0.975	2.517
H13	0.868	-1.058	2.438
H14	0.073	0.223	-3.375
H15	-0.896	-0.975	-2.517
H16	0.868	-1.058	-2.438

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4605	1.4605	2.4624	2.4624	1.0175	2.1442	2.0748	2.1442	2.0748	3.4132	2.7668	2.6970	3.4132	2.7668	2.6970
C2	1.4605		2.4464	1.5250	3.7901	2.0327	1.1064	1.0960	2.7277	2.6751	2.1731	2.1771	2.1642	4.6085	4.1300	4.0760
C3	1.4605	2.4464		3.7901	1.5250	2.0327	2.7277	2.6751	1.1064	1.0960	4.6085	4.1300	4.0760	2.1731	2.1771	2.1642
C4	2.4624	1.5250	3.7901		4.9213	2.6431	2.1655	2.1546	4.1466	4.0770	1.0933	1.0954	1.0924	5.8667	5.0969	5.0191
C5	2.4624	3.7901	1.5250	4.9213		2.6431	4.1466	4.0770	2.1655	2.1546	5.8667	5.0969	5.0191	1.0933	1.0954	1.0924
H6	1.0175	2.0327	2.0327	2.6431	2.6431		2.4603	2.9210	2.4603	2.9210	3.6584	2.5209	2.9604	3.6584	2.5209	2.9604
H7	2.1442	1.1064	2.7277	2.1655	4.1466	2.4603		1.7599	2.5410	3.0468	2.5010	2.5283	3.0763	4.8382	4.3802	4.6749
H8	2.0748	1.0960	2.6751	2.1546	4.0770	2.9210	1.7599		3.0468	2.4343	2.4924	3.0748	2.5108	4.7588	4.6595	4.2632
H9	2.1442	2.7277	1.1064	4.1466	2.1655	2.4603	2.5410	3.0468		1.7599	4.8382	4.3802	4.6749	2.5010	2.5283	3.0763
H10	2.0748	2.6751	1.0960	4.0770	2.1546	2.9210	3.0468	2.4343	1.7599		4.7588	4.6595	4.2632	2.4924	3.0748	2.5108
H11	3.4132	2.1731	4.6085	1.0933	5.8667	3.6584	2.5010	2.4924	4.8382	4.7588		1.7641	1.7749	6.7509	6.0912	6.0059
H12	2.7668	2.1771	4.1300	1.0954	5.0969	2.5209	2.5283	3.0748	4.3802	4.6595	1.7641		1.7678	6.0912	5.0349	5.2609
H13	2.6970	2.1642	4.0760	1.0924	5.0191	2.9604	3.0763	2.5108	4.6749	4.2632	1.7749	1.7678		6.0059	5.2609	4.8764
H14	3.4132	4.6085	2.1731	5.8667	1.0933	3.6584	4.8382	4.7588	2.5010	2.4924	6.7509	6.0912	6.0059		1.7641	1.7749
H15	2.7668	4.1300	2.1771	5.0969	1.0954	2.5209	4.3802	4.6595	2.5283	3.0748	6.0912	5.0349	5.2609	1.7641		1.7678
H16	2.6970	4.0760	2.1642	5.0191	1.0924	2.9604	4.6749	4.2632	3.0763	2.5108	6.0059	5.2609	4.8764	1.7749	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.117	N1	C2	H7	112.577
N1	C2	H8	107.646	N1	C3	C5	111.117
N1	C3	H9	112.577	N1	C3	H10	107.646
C2	N1	C3	113.761	C2	N1	H6	108.919
C2	C4	H11	111.117	C2	C4	H12	111.315
C2	C4	H13	110.462	C3	N1	H6	108.919
C3	C5	H14	111.117	C3	C5	H15	111.315
C3	C5	H16	110.462	C4	C2	H7	109.737
C4	C2	H8	109.493	C5	C3	H8	151.055
C5	C3	H10	109.493	H7	C2	H8	106.092
H9	C3	H10	106.092	H11	C4	H12	107.416
H11	C4	H13	108.593	H12	C4	H13	107.805
H14	C5	H15	107.416	H14	C5	H16	108.593
H15	C5	H16	107.805

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.495
2	C	-0.261
3	C	-0.261
4	C	-0.619
5	C	-0.619
6	H	0.286
7	H	0.169
8	H	0.202
9	H	0.169
10	H	0.202
11	H	0.204
12	H	0.196
13	H	0.213
14	H	0.204
15	H	0.196
16	H	0.213

	x	y	z
x	7.296	0.019	0.000
y	0.019	7.826	0.000
z	0.000	0.000	9.880

<r²>	188.527
(<r²>)^1/2	13.731

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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