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	-213.551756
Energy at 298.15K	-213.564508
HF Energy	-213.303507
Nuclear repulsion energy	188.437051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3526	1.21
2	A'	3177	3177	45.58
3	A'	3155	3155	65.34
4	A'	3092	3092	61.29
5	A'	3081	3081	10.08
6	A'	2973	2973	165.97
7	A'	1567	1567	0.20
8	A'	1539	1539	2.08
9	A'	1529	1529	10.33
10	A'	1462	1462	2.70
11	A'	1427	1427	0.13
12	A'	1343	1343	3.77
13	A'	1259	1259	1.70
14	A'	1188	1188	12.93
15	A'	1076	1076	5.32
16	A'	920	920	8.64
17	A'	841	841	1.01
18	A'	789	789	78.05
19	A'	430	430	0.26
20	A'	266	266	1.09
21	A'	189	189	0.88
22	A'	113	113	1.25
23	A"	3177	3177	9.37
24	A"	3154	3154	17.38
25	A"	3089	3089	2.55
26	A"	3080	3080	27.59
27	A"	2967	2967	12.03
28	A"	1555	1555	4.36
29	A"	1539	1539	2.49
30	A"	1535	1535	9.48
31	A"	1505	1505	26.16
32	A"	1445	1445	9.67
33	A"	1383	1383	34.30
34	A"	1308	1308	3.37
35	A"	1180	1180	44.51
36	A"	1134	1134	10.95
37	A"	1085	1085	2.61
38	A"	960	960	0.38
39	A"	823	823	0.47
40	A"	432	432	0.48
41	A"	267	267	0.70
42	A"	117	117	1.16

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	2.454
C5	0.017	-0.373	-2.454
H6	-0.809	-0.876	0.000
H7	-0.831	1.224	1.268
H8	0.924	1.132	1.211
H9	-0.831	1.224	-1.268
H10	0.924	1.132	-1.211
H11	0.059	0.224	3.367
H12	-0.890	-0.982	2.497
H13	0.875	-1.046	2.435
H14	0.059	0.224	-3.367
H15	-0.890	-0.982	-2.497
H16	0.875	-1.046	-2.435

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4591	1.4591	2.4555	2.4555	1.0173	2.1440	2.0711	2.1440	2.0711	3.4049	2.7474	2.6919	3.4049	2.7474	2.6919
C2	1.4591		2.4387	1.5230	3.7799	2.0288	1.1043	1.0949	2.7208	2.6652	2.1680	2.1698	2.1592	4.5958	4.1095	4.0665
C3	1.4591	2.4387		3.7799	1.5230	2.0288	2.7208	2.6652	1.1043	1.0949	4.5958	4.1095	4.0665	2.1680	2.1698	2.1592
C4	2.4555	1.5230	3.7799		4.9077	2.6376	2.1626	2.1526	4.1377	4.0641	1.0915	1.0934	1.0905	5.8513	5.0702	5.0086
C5	2.4555	3.7799	1.5230	4.9077		2.6376	4.1377	4.0641	2.1626	2.1526	5.8513	5.0702	5.0086	1.0915	1.0934	1.0905
H6	1.0173	2.0288	2.0288	2.6376	2.6376		2.4534	2.9161	2.4534	2.9161	3.6468	2.5007	2.9649	3.6468	2.5007	2.9649
H7	2.1440	1.1043	2.7208	2.1626	4.1377	2.4534		1.7587	2.5355	3.0385	2.4896	2.5260	3.0702	4.8241	4.3640	4.6661
H8	2.0711	1.0949	2.6652	2.1526	4.0641	2.9161	1.7587		3.0385	2.4212	2.4945	3.0685	2.4993	4.7462	4.6377	4.2469
H9	2.1440	2.7208	1.1043	4.1377	2.1626	2.4534	2.5355	3.0385		1.7587	4.8241	4.3640	4.6661	2.4896	2.5260	3.0702
H10	2.0711	2.6652	1.0949	4.0641	2.1526	2.9161	3.0385	2.4212	1.7587		4.7462	4.6377	4.2469	2.4945	3.0685	2.4993
H11	3.4049	2.1680	4.5958	1.0915	5.8513	3.6468	2.4896	2.4945	4.8241	4.7462		1.7636	1.7743	6.7336	6.0614	5.9946
H12	2.7474	2.1698	4.1095	1.0934	5.0702	2.5007	2.5260	3.0685	4.3640	4.6377	1.7636		1.7670	6.0614	4.9944	5.2384
H13	2.6919	2.1592	4.0665	1.0905	5.0086	2.9649	3.0702	2.4993	4.6661	4.2469	1.7743	1.7670		5.9946	5.2384	4.8693
H14	3.4049	4.5958	2.1680	5.8513	1.0915	3.6468	4.8241	4.7462	2.4896	2.4945	6.7336	6.0614	5.9946		1.7636	1.7743
H15	2.7474	4.1095	2.1698	5.0702	1.0934	2.5007	4.3640	4.6377	2.5260	3.0685	6.0614	4.9944	5.2384	1.7636		1.7670
H16	2.6919	4.0665	2.1592	5.0086	1.0905	2.9649	4.6661	4.2469	3.0702	2.4993	5.9946	5.2384	4.8693	1.7743	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.841	N1	C2	H7	112.789
N1	C2	H8	107.520	N1	C3	C5	110.841
N1	C3	H9	112.789	N1	C3	H10	107.520
C2	N1	C3	113.371	C2	N1	H6	108.702
C2	C4	H11	110.961	C2	C4	H12	110.994
C2	C4	H13	110.321	C3	N1	H6	108.702
C3	C5	H14	110.961	C3	C5	H15	110.994
C3	C5	H16	110.321	C4	C2	H7	109.775
C4	C2	H8	109.543	C5	C3	H8	150.906
C5	C3	H10	109.543	H7	C2	H8	106.207
H9	C3	H10	106.207	H11	C4	H12	107.644
H11	C4	H13	108.805	H12	C4	H13	108.012
H14	C5	H15	107.644	H14	C5	H16	108.805
H15	C5	H16	108.012

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	-0.520
2	C	-0.027
3	C	-0.027
4	C	-0.331
5	C	-0.331
6	H	0.233
7	H	0.073
8	H	0.103
9	H	0.073
10	H	0.103
11	H	0.104
12	H	0.100
13	H	0.122
14	H	0.104
15	H	0.100
16	H	0.122

	x	y	z
x	6.795	0.130	0.000
y	0.130	7.129	0.000
z	0.000	0.000	9.089

<r²>	187.194
(<r²>)^1/2	13.682

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)