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	-213.512317
Energy at 298.15K	-213.525070
HF Energy	-213.285711
Nuclear repulsion energy	188.301782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3313	1.70
2	A'	3172	3011	47.04
3	A'	3149	2989	67.35
4	A'	3092	2935	58.33
5	A'	3079	2923	11.13
6	A'	2970	2820	168.34
7	A'	1579	1499	0.30
8	A'	1551	1472	2.38
9	A'	1542	1464	11.46
10	A'	1471	1396	2.92
11	A'	1437	1364	0.12
12	A'	1351	1282	3.80
13	A'	1266	1202	1.79
14	A'	1192	1132	13.39
15	A'	1079	1024	5.40
16	A'	926	879	10.49
17	A'	845	802	1.28
18	A'	797	757	77.21
19	A'	431	409	0.27
20	A'	266	252	1.19
21	A'	189	180	0.91
22	A'	114	108	1.31
23	A"	3172	3010	9.10
24	A"	3148	2988	18.64
25	A"	3089	2932	2.35
26	A"	3079	2922	27.64
27	A"	2965	2814	11.46
28	A"	1568	1488	3.94
29	A"	1551	1473	2.34
30	A"	1547	1468	9.59
31	A"	1518	1440	25.33
32	A"	1457	1383	10.48
33	A"	1391	1320	34.22
34	A"	1315	1248	3.79
35	A"	1182	1122	44.86
36	A"	1140	1082	12.06
37	A"	1090	1035	2.51
38	A"	963	914	0.41
39	A"	827	785	0.47
40	A"	433	411	0.50
41	A"	267	253	0.70
42	A"	119	113	1.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.283	0.000
C2	0.017	0.519	1.219
C3	0.017	0.519	-1.219
C4	0.017	-0.373	2.455
C5	0.017	-0.373	-2.455
H6	-0.812	-0.876	0.000
H7	-0.833	1.225	1.267
H8	0.926	1.132	1.209
H9	-0.833	1.225	-1.267
H10	0.926	1.132	-1.209
H11	0.059	0.225	3.369
H12	-0.891	-0.983	2.499
H13	0.877	-1.047	2.435
H14	0.059	0.225	-3.369
H15	-0.891	-0.983	-2.499
H16	0.877	-1.047	-2.435

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4599	1.4599	2.4564	2.4564	1.0196	2.1454	2.0719	2.1454	2.0719	3.4076	2.7492	2.6930	3.4076	2.7492	2.6930
C2	1.4599		2.4388	1.5239	3.7809	2.0305	1.1058	1.0961	2.7204	2.6647	2.1701	2.1724	2.1611	4.5981	4.1117	4.0681
C3	1.4599	2.4388		3.7809	1.5239	2.0305	2.7204	2.6647	1.1058	1.0961	4.5981	4.1117	4.0681	2.1701	2.1724	2.1611
C4	2.4564	1.5239	3.7809		4.9095	2.6396	2.1653	2.1546	4.1382	4.0642	1.0935	1.0953	1.0924	5.8547	5.0728	5.0106
C5	2.4564	3.7809	1.5239	4.9095		2.6396	4.1382	4.0642	2.1653	2.1546	5.8547	5.0728	5.0106	1.0935	1.0953	1.0924
H6	1.0196	2.0305	2.0305	2.6396	2.6396		2.4540	2.9187	2.4540	2.9187	3.6502	2.5021	2.9685	3.6502	2.5021	2.9685
H7	2.1454	1.1058	2.7204	2.1653	4.1382	2.4540		1.7617	2.5331	3.0383	2.4931	2.5296	3.0742	4.8254	4.3655	4.6679
H8	2.0719	1.0961	2.6647	2.1546	4.0642	2.9187	1.7617		3.0383	2.4190	2.4975	3.0723	2.5010	4.7474	4.6397	4.2470
H9	2.1454	2.7204	1.1058	4.1382	2.1653	2.4540	2.5331	3.0383		1.7617	4.8254	4.3655	4.6679	2.4931	2.5296	3.0742
H10	2.0719	2.6647	1.0961	4.0642	2.1546	2.9187	3.0383	2.4190	1.7617		4.7474	4.6397	4.2470	2.4975	3.0723	2.5010
H11	3.4076	2.1701	4.5981	1.0935	5.8547	3.6502	2.4931	2.4975	4.8254	4.7474		1.7669	1.7774	6.7383	6.0658	5.9983
H12	2.7492	2.1724	4.1117	1.0953	5.0728	2.5021	2.5296	3.0723	4.3655	4.6397	1.7669		1.7701	6.0658	4.9972	5.2415
H13	2.6930	2.1611	4.0681	1.0924	5.0106	2.9685	3.0742	2.5010	4.6679	4.2470	1.7774	1.7701		5.9983	5.2415	4.8707
H14	3.4076	4.5981	2.1701	5.8547	1.0935	3.6502	4.8254	4.7474	2.4931	2.4975	6.7383	6.0658	5.9983		1.7669	1.7774
H15	2.7492	4.1117	2.1724	5.0728	1.0953	2.5021	4.3655	4.6397	2.5296	3.0723	6.0658	4.9972	5.2415	1.7669		1.7701
H16	2.6930	4.0681	2.1611	5.0106	1.0924	2.9685	4.6679	4.2470	3.0742	2.5010	5.9983	5.2415	4.8707	1.7774	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.806	N1	C2	H7	112.748
N1	C2	H8	107.459	N1	C3	C5	110.806
N1	C3	H9	112.748	N1	C3	H10	107.459
C2	N1	C3	113.286	C2	N1	H6	108.651
C2	C4	H11	110.947	C2	C4	H12	111.019
C2	C4	H13	110.299	C3	N1	H6	108.651
C3	C5	H14	110.947	C3	C5	H15	111.019
C3	C5	H16	110.299	C4	C2	H7	109.831
C4	C2	H8	109.563	C5	C3	H8	150.885
C5	C3	H10	109.563	H7	C2	H8	106.272
H9	C3	H10	106.272	H11	C4	H12	107.650
H11	C4	H13	108.804	H12	C4	H13	108.019
H14	C5	H15	107.650	H14	C5	H16	108.804
H15	C5	H16	108.019

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

using model chemistry: B2PLYP/6-31G*

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	-0.570
2	C	-0.117
3	C	-0.117
4	C	-0.463
5	C	-0.463
6	H	0.296
7	H	0.116
8	H	0.146
9	H	0.116
10	H	0.146
11	H	0.149
12	H	0.142
13	H	0.165
14	H	0.149
15	H	0.142
16	H	0.165

	x	y	z	Total
	-0.834	0.412	0.000	0.930
CHELPG
AIM
ESP

	x	y	z
x	6.722	0.130	0.000
y	0.130	7.041	0.000
z	0.000	0.000	8.938

<r²>	187.355
(<r²>)^1/2	13.688

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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