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	-190.462038
Energy at 298.15K	-190.472185
Nuclear repulsion energy	135.149948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3390	3380	0.00
2	A	3011	3002	2.29
3	A	2972	2963	1.97
4	A	2898	2889	137.75
5	A	1499	1494	0.84
6	A	1478	1474	0.82
7	A	1451	1446	0.04
8	A	1407	1403	0.00
9	A	1208	1204	10.48
10	A	1101	1097	0.17
11	A	1024	1021	3.52
12	A	906	903	25.40
13	A	662	660	114.95
14	A	323	322	8.70
15	A	277	276	0.25
16	A	168	167	0.35
17	B	3409	3399	1.28
18	B	3011	3002	57.43
19	B	2972	2964	71.45
20	B	2881	2872	11.82
21	B	1481	1476	10.62
22	B	1442	1438	13.50
23	B	1410	1405	0.53
24	B	1393	1389	0.54
25	B	1126	1123	2.23
26	B	1094	1091	16.72
27	B	953	950	0.23
28	B	735	733	31.05
29	B	484	483	2.07
30	B	210	209	1.13

Atom	x (Å)	y (Å)	z (Å)
N1	-0.163	0.704	-0.686
N2	0.163	-0.704	-0.686
C3	0.163	1.475	0.531
C4	-0.163	-1.475	0.531
H5	-1.162	0.767	-0.886
H6	1.162	-0.767	-0.886
H7	-0.141	2.515	0.357
H8	-0.318	1.128	1.462
H9	1.251	1.465	0.682
H10	0.141	-2.515	0.357
H11	0.318	-1.128	1.462
H12	-1.251	-1.465	0.682

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
N1		1.4448	1.4766	2.4949	1.0203	1.9896	2.0897	2.1951	2.1096	3.3966	2.8639	2.7852
N2	1.4448		2.4949	1.4766	1.9896	1.0203	3.3966	2.8639	2.7852	2.0897	2.1951	2.1096
C3	1.4766	2.4949		2.9674	2.0647	2.8336	1.0972	1.1043	1.0981	3.9931	2.7691	3.2657
C4	2.4949	1.4766	2.9674		2.8336	2.0647	3.9931	2.7691	3.2657	1.0972	1.1043	1.0981
H5	1.0203	1.9896	2.0647	2.8336		2.7840	2.3752	2.5216	2.9609	3.7430	3.3610	2.7295
H6	1.9896	1.0203	2.8336	2.0647	2.7840		3.7430	3.3610	2.7295	2.3752	2.5216	2.9609
H7	2.0897	3.3966	1.0972	3.9931	2.3752	3.7430		1.7818	1.7729	5.0370	3.8344	4.1443
H8	2.1951	2.8639	1.1043	2.7691	2.5216	3.3610	1.7818		1.7837	3.8344	2.3444	2.8644
H9	2.1096	2.7852	1.0981	3.2657	2.9609	2.7295	1.7729	1.7837		4.1443	2.8644	3.8526
H10	3.3966	2.0897	3.9931	1.0972	3.7430	2.3752	5.0370	3.8344	4.1443		1.7818	1.7729
H11	2.8639	2.1951	2.7691	1.1043	3.3610	2.5216	3.8344	2.3444	2.8644	1.7818		1.7837
H12	2.7852	2.1096	3.2657	1.0981	2.7295	2.9609	4.1443	2.8644	3.8526	1.7729	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	117.303	N1	N2	H6	106.357
N1	C3	H7	107.662	N1	C3	H8	115.784
N1	C3	H9	109.161	N2	N1	C3	117.303
N2	N1	H5	106.357	N2	C4	H10	107.662
N2	C4	H11	115.784	N2	C4	H12	109.161
C3	N1	H5	110.230	C4	N2	H6	110.230
H7	C3	H8	108.068	H7	C3	H9	107.726
H8	C3	H9	108.170	H10	C4	H11	108.068
H10	C4	H12	107.726	H11	C4	H12	108.170

All results from a given calculation for CH₃NHNHCH₃ (dimethyl hydrazine)

using model chemistry: BLYP/cc-pVTZ

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	-0.169
2	N	-0.169
3	C	-0.162
4	C	-0.162
5	H	0.113
6	H	0.113
7	H	0.084
8	H	0.055
9	H	0.079
10	H	0.084
11	H	0.055
12	H	0.079

	x	y	z	Total
	0.000	0.000	1.378	1.378
CHELPG
AIM
ESP

	x	y	z
x	6.079	-0.135	0.000
y	-0.135	7.971	0.000
z	0.000	0.000	6.323

<r²>	94.347
(<r²>)^1/2	9.713

All results from a given calculation for CH3NHNHCH3 (dimethyl hydrazine)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NHNHCH₃ (dimethyl hydrazine)