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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 |
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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 |
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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) |
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Bond descriptions
Bond Type | Count |
---|---|
C-N | 1 |
C=N | 1 |
H-C | 5 |
Atom 1 | Atom 2 |
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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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