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	-190.484378
Energy at 298.15K	-190.494740
Nuclear repulsion energy	137.248394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3562	3407	0.05
2	A	3126	2991	2.97
3	A	3079	2946	5.14
4	A	2998	2868	124.36
5	A	1561	1493	1.74
6	A	1520	1455	1.15
7	A	1491	1426	0.10
8	A	1449	1387	0.05
9	A	1274	1219	12.08
10	A	1163	1113	0.97
11	A	1142	1093	0.08
12	A	946	905	11.50
13	A	737	705	161.11
14	A	341	326	10.08
15	A	298	286	0.39
16	A	185	177	0.31
17	B	3579	3425	1.75
18	B	3126	2990	55.70
19	B	3079	2946	74.60
20	B	2983	2854	10.40
21	B	1526	1459	12.74
22	B	1483	1419	17.19
23	B	1467	1404	0.92
24	B	1435	1373	0.80
25	B	1181	1130	5.29
26	B	1137	1088	14.11
27	B	1037	992	0.15
28	B	749	716	37.96
29	B	510	488	3.11
30	B	218	209	1.42

Atom	x (Å)	y (Å)	z (Å)
N1	-0.158	0.686	-0.676
N2	0.158	-0.686	-0.676
C3	0.158	1.442	0.525
C4	-0.158	-1.442	0.525
H5	-1.138	0.774	-0.908
H6	1.138	-0.774	-0.908
H7	-0.120	2.484	0.352
H8	-0.341	1.104	1.444
H9	1.238	1.415	0.696
H10	0.120	-2.484	0.352
H11	0.341	-1.104	1.444
H12	-1.238	-1.415	0.696

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
N1		1.4089	1.4533	2.4437	1.0111	1.9666	2.0710	2.1688	2.0885	3.3445	2.8198	2.7320
N2	1.4089		2.4437	1.4533	1.9666	1.0111	3.3445	2.8198	2.7320	2.0710	2.1688	2.0885
C3	1.4533	2.4437		2.9012	2.0446	2.8150	1.0920	1.0999	1.0936	3.9298	2.7132	3.1841
C4	2.4437	1.4533	2.9012		2.8150	2.0446	3.9298	2.7132	3.1841	1.0920	1.0999	1.0936
H5	1.0111	1.9666	2.0446	2.8150		2.7529	2.3559	2.5059	2.9379	3.7128	3.3544	2.7157
H6	1.9666	1.0111	2.8150	2.0446	2.7529		3.7128	3.3544	2.7157	2.3559	2.5059	2.9379
H7	2.0710	3.3445	1.0920	3.9298	2.3559	3.7128		1.7737	1.7620	4.9735	3.7787	4.0703
H8	2.1688	2.8198	1.0999	2.7132	2.5059	3.3544	1.7737		1.7749	3.7787	2.3112	2.7761
H9	2.0885	2.7320	1.0936	3.1841	2.9379	2.7157	1.7620	1.7749		4.0703	2.7761	3.7596
H10	3.3445	2.0710	3.9298	1.0920	3.7128	2.3559	4.9735	3.7787	4.0703		1.7737	1.7620
H11	2.8198	2.1688	2.7132	1.0999	3.3544	2.5059	3.7787	2.3112	2.7761	1.7737		1.7749
H12	2.7320	2.0885	3.1841	1.0936	2.7157	2.9379	4.0703	2.7761	3.7596	1.7620	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	117.240	N1	N2	H6	107.568
N1	C3	H7	108.070	N1	C3	H8	115.607
N1	C3	H9	109.363	N2	N1	C3	117.240
N2	N1	H5	107.568	N2	C4	H10	108.070
N2	C4	H11	115.607	N2	C4	H12	109.363
C3	N1	H5	110.852	C4	N2	H6	110.852
H7	C3	H8	108.034	H7	C3	H9	107.448
H8	C3	H9	108.031	H10	C4	H11	108.034
H10	C4	H12	107.448	H11	C4	H12	108.031

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

using model chemistry: mPW1PW91/6-311G**

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	-0.334
2	N	-0.334
3	C	-0.222
4	C	-0.222
5	H	0.212
6	H	0.212
7	H	0.122
8	H	0.103
9	H	0.118
10	H	0.122
11	H	0.103
12	H	0.118

	x	y	z	Total
	0.000	0.000	1.456	1.456
CHELPG
AIM
ESP

	x	y	z
x	5.389	-0.173	0.000
y	-0.173	6.864	0.000
z	0.000	0.000	5.477

<r²>	91.272
(<r²>)^1/2	9.554

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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