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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Experimental > One molecule all properties | |
| Other names |
|---|
| 2-Azapropene; N-methylenemethanamine; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C2H5N/c1-3-2/h1H2,2H3 | NYVSDPNXBIEFPW-UHFFFAOYSA-N | C=NC | N-methylenemethanamine |
| State | Conformation |
|---|---|
| 1A' | CS |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
44.00 | 8.00 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
8.00 | kJ mol-1 | webbook |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 1.75200 | 0.35578 | 0.31279 | 1964Sas/Cur:77 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 24570.63 | amu3Å6 | 1.12508248614023E-115 | gm3 cm6 | |
Point Group Cs
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rCH | 1.089 | 1 | 4 | 1976Hellwege(II/7) | assumed tetrahedral | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| C-N | 1 |
| C=N | 1 |
| H-C | 5 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | N2 |
| C1 | H4 |
| C1 | H5 |
| C1 | H6 |
| N2 | C3 |
| C3 | H7 |
| C3 | H8 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A' |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 9.300 | 0.100 | 10.000 | 0.100 | webbook |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A' | Cs | True | 1.530 | 1964Sas/Cur:77 | μb^2 = 2.23± 0.04 D^2 | Cs | 2 | 3 | |||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A' | Cs | True | Cs | 2 | 3 | |||||
| squib | reference | DOI |
|---|---|---|
| 1964Sas/Cur:77 | KVL Sastry, RF Curl "MICROWAVE SPECTRUM OF N-METHYL METHYLENIMINE" J. Chem. Phys. 41(1) 77, 1964 | 10.1063/1.1725653 |
| 1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. | |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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