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	-213.719902
Energy at 298.15K	-213.732592
HF Energy	-213.719902
Nuclear repulsion energy	189.234020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3393	0.31
2	A'	3147	3021	44.77
3	A'	3126	3002	73.01
4	A'	3063	2940	65.24
5	A'	3054	2933	8.67
6	A'	2942	2825	187.56
7	A'	1531	1470	2.01
8	A'	1503	1443	2.72
9	A'	1490	1430	16.37
10	A'	1432	1375	3.63
11	A'	1393	1337	1.52
12	A'	1323	1270	4.31
13	A'	1235	1185	1.29
14	A'	1171	1124	14.47
15	A'	1077	1034	8.00
16	A'	906	870	6.27
17	A'	826	793	1.14
18	A'	775	744	75.20
19	A'	424	408	0.28
20	A'	261	250	0.77
21	A'	181	174	0.69
22	A'	109	104	1.16
23	A"	3147	3021	13.72
24	A"	3126	3001	15.31
25	A"	3061	2939	4.56
26	A"	3054	2932	27.97
27	A"	2939	2822	13.82
28	A"	1520	1459	8.04
29	A"	1507	1447	10.55
30	A"	1498	1439	11.34
31	A"	1480	1421	13.55
32	A"	1408	1352	16.53
33	A"	1357	1303	24.46
34	A"	1285	1234	4.26
35	A"	1188	1141	52.13
36	A"	1116	1071	6.83
37	A"	1072	1030	3.85
38	A"	955	917	0.14
39	A"	807	775	0.32
40	A"	420	403	0.66
41	A"	259	249	0.73
42	A"	116	112	1.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.278	0.000
C2	0.017	0.516	1.213
C3	0.017	0.516	-1.213
C4	0.017	-0.371	2.441
C5	0.017	-0.371	-2.441
H6	-0.796	-0.884	0.000
H7	-0.832	1.219	1.259
H8	0.922	1.131	1.206
H9	-0.832	1.219	-1.259
H10	0.922	1.131	-1.206
H11	0.071	0.221	3.355
H12	-0.894	-0.972	2.491
H13	0.867	-1.052	2.414
H14	0.071	0.221	-3.355
H15	-0.894	-0.972	-2.491
H16	0.867	-1.052	-2.414

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4500	1.4500	2.4431	2.4431	1.0136	2.1329	2.0635	2.1329	2.0635	3.3924	2.7412	2.6742	3.3924	2.7412	2.6742
C2	1.4500		2.4260	1.5154	3.7605	2.0230	1.1034	1.0938	2.7070	2.6547	2.1629	2.1628	2.1510	4.5779	4.0941	4.0425
C3	1.4500	2.4260		3.7605	1.5154	2.0230	2.7070	2.6547	1.1034	1.0938	4.5779	4.0941	4.0425	2.1629	2.1628	2.1510
C4	2.4431	1.5154	3.7605		4.8826	2.6236	2.1559	2.1451	4.1166	4.0469	1.0903	1.0924	1.0897	5.8267	5.0511	4.9764
C5	2.4431	3.7605	1.5154	4.8826		2.6236	4.1166	4.0469	2.1559	2.1451	5.8267	5.0511	4.9764	1.0903	1.0924	1.0897
H6	1.0136	2.0230	2.0230	2.6236	2.6236		2.4519	2.9092	2.4519	2.9092	3.6371	2.4940	2.9363	3.6371	2.4940	2.9363
H7	2.1329	1.1034	2.7070	2.1559	4.1166	2.4519		1.7568	2.5188	3.0267	2.4908	2.5146	3.0631	4.8067	4.3439	4.6416
H8	2.0635	1.0938	2.6547	2.1451	4.0469	2.9092	1.7568		3.0267	2.4117	2.4841	3.0612	2.4962	4.7279	4.6243	4.2281
H9	2.1329	2.7070	1.1034	4.1166	2.1559	2.4519	2.5188	3.0267		1.7568	4.8067	4.3439	4.6416	2.4908	2.5146	3.0631
H10	2.0635	2.6547	1.0938	4.0469	2.1451	2.9092	3.0267	2.4117	1.7568		4.7279	4.6243	4.2281	2.4841	3.0612	2.4962
H11	3.3924	2.1629	4.5779	1.0903	5.8267	3.6371	2.4908	2.4841	4.8067	4.7279		1.7614	1.7721	6.7100	6.0437	5.9617
H12	2.7412	2.1628	4.0941	1.0924	5.0511	2.4940	2.5146	3.0612	4.3439	4.6243	1.7614		1.7644	6.0437	4.9811	5.2121
H13	2.6742	2.1510	4.0425	1.0897	4.9764	2.9363	3.0631	2.4962	4.6416	4.2281	1.7721	1.7644		5.9617	5.2121	4.8288
H14	3.3924	4.5779	2.1629	5.8267	1.0903	3.6371	4.8067	4.7279	2.4908	2.4841	6.7100	6.0437	5.9617		1.7614	1.7721
H15	2.7412	4.0941	2.1628	5.0511	1.0924	2.4940	4.3439	4.6243	2.5146	3.0612	6.0437	4.9811	5.2121	1.7614		1.7644
H16	2.6742	4.0425	2.1510	4.9764	1.0897	2.9363	4.6416	4.2281	3.0631	2.4962	5.9617	5.2121	4.8288	1.7721	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.929	N1	C2	H7	112.599
N1	C2	H8	107.605	N1	C3	C5	110.929
N1	C3	H9	112.599	N1	C3	H10	107.605
C2	N1	C3	113.560	C2	N1	H6	109.120
C2	C4	H11	111.169	C2	C4	H12	111.028
C2	C4	H13	110.247	C3	N1	H6	109.120
C3	C5	H14	111.169	C3	C5	H15	111.028
C3	C5	H16	110.247	C4	C2	H7	109.825
C4	C2	H8	109.539	C5	C3	H8	150.947
C5	C3	H10	109.539	H7	C2	H8	106.176
H9	C3	H10	106.176	H11	C4	H12	107.607
H11	C4	H13	108.763	H12	C4	H13	107.916
H14	C5	H15	107.607	H14	C5	H16	108.763
H15	C5	H16	107.916

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

using model chemistry: B1B95/6-311G**

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	-0.392
2	C	-0.134
3	C	-0.134
4	C	-0.349
5	C	-0.349
6	H	0.187
7	H	0.097
8	H	0.125
9	H	0.097
10	H	0.125
11	H	0.120
12	H	0.114
13	H	0.130
14	H	0.120
15	H	0.114
16	H	0.130

	x	y	z	Total
	-0.782	0.399	0.000	0.878
CHELPG
AIM
ESP

	x	y	z
x	7.323	0.024	0.000
y	0.024	7.855	0.000
z	0.000	0.000	9.935

<r²>	185.710
(<r²>)^1/2	13.628

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

using model chemistry: B1B95/6-311G**

States and conformations

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