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	-190.348704
Energy at 298.15K	-190.358837
Nuclear repulsion energy	135.986334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3582	3431	0.13
2	A	3142	3009	3.76
3	A	3084	2954	5.59
4	A	2986	2860	151.71
5	A	1566	1500	4.82
6	A	1557	1492	0.01
7	A	1532	1468	0.03
8	A	1490	1427	0.03
9	A	1283	1228	13.70
10	A	1176	1127	1.80
11	A	1163	1113	3.45
12	A	943	903	10.21
13	A	626	600	241.91
14	A	370	355	11.90
15	A	258	247	4.65
16	A	167	160	1.63
17	B	3597	3445	1.25
18	B	3142	3009	56.30
19	B	3085	2955	91.28
20	B	2972	2846	13.24
21	B	1566	1500	13.42
22	B	1519	1455	18.72
23	B	1506	1442	1.10
24	B	1477	1414	1.25
25	B	1196	1145	9.40
26	B	1151	1102	11.15
27	B	1042	998	0.26
28	B	592	567	36.31
29	B	477	457	30.94
30	B	204	195	2.98

Atom	x (Å)	y (Å)	z (Å)
N1	-0.173	0.682	-0.646
N2	0.173	-0.682	-0.646
C3	0.173	1.495	0.515
C4	-0.173	-1.495	0.515
H5	-1.110	0.823	-1.002
H6	1.110	-0.823	-1.002
H7	-0.144	2.525	0.320
H8	-0.284	1.173	1.468
H9	1.261	1.502	0.648
H10	0.144	-2.525	0.320
H11	0.284	-1.173	1.468
H12	-1.261	-1.502	0.648

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
N1		1.4064	1.4594	2.4671	1.0121	2.0089	2.0813	2.1731	2.0985	3.3637	2.8490	2.7614
N2	1.4064		2.4671	1.4594	2.0089	1.0121	3.3637	2.8490	2.7614	2.0813	2.1731	2.0985
C3	1.4594	2.4671		3.0102	2.0972	2.9243	1.0947	1.1044	1.0961	4.0246	2.8354	3.3247
C4	2.4671	1.4594	3.0102		2.9243	2.0972	4.0246	2.8354	3.3247	1.0947	1.1044	1.0961
H5	1.0121	2.0089	2.0972	2.9243		2.7634	2.3617	2.6274	2.9671	3.8113	3.4676	2.8544
H6	2.0089	1.0121	2.9243	2.0972	2.7634		3.8113	3.4676	2.8544	2.3617	2.6274	2.9671
H7	2.0813	3.3637	1.0947	4.0246	2.3617	3.8113		1.7784	1.7685	5.0576	3.8953	4.1912
H8	2.1731	2.8490	1.1044	2.8354	2.6274	3.4676	1.7784		1.7792	3.8953	2.4139	2.9633
H9	2.0985	2.7614	1.0961	3.3247	2.9671	2.8544	1.7685	1.7792		4.1912	2.9633	3.9216
H10	3.3637	2.0813	4.0246	1.0947	3.8113	2.3617	5.0576	3.8953	4.1912		1.7784	1.7685
H11	2.8490	2.1731	2.8354	1.1044	3.4676	2.6274	3.8953	2.4139	2.9633	1.7784		1.7792
H12	2.7614	2.0985	3.3247	1.0961	2.8544	2.9671	4.1912	2.9633	3.9216	1.7685	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	118.817	N1	N2	H6	111.283
N1	C3	H7	108.310	N1	C3	H8	115.203
N1	C3	H9	109.579	N2	N1	C3	118.817
N2	N1	H5	111.283	N2	C4	H10	108.310
N2	C4	H11	115.203	N2	C4	H12	109.579
C3	N1	H5	114.907	C4	N2	H6	114.907
H7	C3	H8	107.941	H7	C3	H9	107.653
H8	C3	H9	107.904	H10	C4	H11	107.941
H10	C4	H12	107.653	H11	C4	H12	107.904

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

using model chemistry: B3PW91/6-31G

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	-0.472
2	N	-0.472
3	C	-0.315
4	C	-0.315
5	H	0.315
6	H	0.315
7	H	0.167
8	H	0.139
9	H	0.166
10	H	0.167
11	H	0.139
12	H	0.166

	x	y	z	Total
	0.000	0.000	1.347	1.347
CHELPG
AIM
ESP

	x	y	z
x	4.857	-0.278	0.000
y	-0.278	6.304	0.000
z	0.000	0.000	4.889

<r²>	93.903
(<r²>)^1/2	9.690

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

using model chemistry: B3PW91/6-31G

States and conformations

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