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	-339.607233
Energy at 298.15K	-339.615847
Nuclear repulsion energy	254.584750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3070	22.41
2	A	3182	3059	4.02
3	A	3144	3022	42.78
4	A	3141	3019	0.00
5	A	3065	2946	17.68
6	A	3059	2941	27.38
7	A	1538	1478	47.94
8	A	1530	1471	21.43
9	A	1504	1446	20.10
10	A	1499	1441	26.80
11	A	1487	1429	0.00
12	A	1478	1421	0.90
13	A	1434	1378	193.89
14	A	1311	1261	10.49
15	A	1290	1240	193.81
16	A	1229	1182	156.84
17	A	1161	1116	0.27
18	A	1146	1101	0.00
19	A	1069	1028	22.03
20	A	1011	971	3.91
21	A	797	766	1.64
22	A	701	674	14.01
23	A	596	573	11.45
24	A	591	568	2.91
25	A	400	385	4.72
26	A	308	296	2.61
27	A	181	174	4.80
28	A	156	150	0.00
29	A	72	70	0.00
30	A	35	34	1.29

Atom	x (Å)	y (Å)	z (Å)
O1	1.387	1.145	0.000
O2	1.387	-1.145	-0.000
H3	-0.982	1.888	0.887
H4	-2.334	1.125	-0.002
H5	-0.980	1.889	-0.886
C6	-1.257	1.306	0.000
H7	-0.982	-1.888	0.887
H8	-0.981	-1.889	-0.886
H9	-2.334	-1.125	-0.001
C10	-1.257	-1.306	0.000
N11	0.795	-0.000	-0.000
N12	-0.583	-0.000	-0.000

	O1	O2	H3	H4	H5	C6	H7	H8	H9	C10	N11	N12
O1		2.2891	2.6367	3.7207	2.6345	2.6482	3.9490	3.9488	4.3583	3.6047	1.2883	2.2785
O2	2.2891		3.9493	4.3583	3.9485	3.6047	2.6361	2.6351	3.7206	2.6481	1.2883	2.2785
H3	2.6367	3.9493		1.7885	1.7729	1.0958	3.7765	4.1729	3.4199	3.3268	2.7410	2.1241
H4	3.7207	4.3583	1.7885		1.7885	1.0925	3.4205	3.4206	2.2505	2.6596	3.3254	2.0809
H5	2.6345	3.9485	1.7729	1.7885		1.0958	4.1731	3.7787	3.4213	3.3279	2.7397	2.1240
C6	2.6482	3.6047	1.0958	1.0925	1.0958		3.3270	3.3276	2.6596	2.6128	2.4325	1.4696
H7	3.9490	2.6361	3.7765	3.4205	4.1731	3.3270		1.7729	1.7885	1.0958	2.7406	2.1241
H8	3.9488	2.6351	4.1729	3.4206	3.7787	3.3276	1.7729		1.7885	1.0958	2.7401	2.1240
H9	4.3583	3.7206	3.4199	2.2505	3.4213	2.6596	1.7885	1.7885		1.0925	3.3254	2.0809
C10	3.6047	2.6481	3.3268	2.6596	3.3279	2.6128	1.0958	1.0958	1.0925		2.4325	1.4696
N11	1.2883	1.2883	2.7410	3.3254	2.7397	2.4325	2.7406	2.7401	3.3254	2.4325		1.3788
N12	2.2785	2.2785	2.1241	2.0809	2.1240	1.4696	2.1241	2.1240	2.0809	1.4696	1.3788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N11	O2	125.356	O1	N11	N12	117.322
O2	N11	N12	117.321	H3	C6	H4	109.629
H3	C6	H5	107.982	H3	C6	N12	110.946
H4	C6	H5	109.630	H4	C6	N12	107.714
H5	C6	N12	110.935	C6	N12	C10	125.483
C6	N12	N11	117.258	H7	C10	H8	107.983
H7	C10	H9	109.627	H7	C10	N12	110.944
H8	C10	H9	109.629	H8	C10	N12	110.937
H9	C10	N12	107.714	C10	N12	N11	117.258

All results from a given calculation for C₂H₆N₂O₂ (Dimethylnitroamine)

using model chemistry: B3LYP/LANL2DZ

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	O	-0.259
2	O	-0.259
3	H	0.253
4	H	0.200
5	H	0.253
6	C	-0.523
7	H	0.253
8	H	0.253
9	H	0.200
10	C	-0.523
11	N	0.173
12	N	-0.023

	x	y	z
x	7.938	-0.000	0.004
y	-0.000	7.812	-0.002
z	0.004	-0.002	4.060

<r²>	155.382
(<r²>)^1/2	12.465

All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₂H₆N₂O₂ (Dimethylnitroamine)