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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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Methylformamide; Monomethylformamide; Formamide, N-methyl-; N-Monomethylformamide; HCONHCH3; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4) | ATHHXGZTWNVVOU-UHFFFAOYSA-N | O=CNC | N-methylformamide |
State | Conformation |
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1A' | CS cis |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
dCNCO | 180 | 2 | 1 | 3 | 4 | 1976Hellwege(II/7) |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
---|---|
H-C | 4 |
H-N | 1 |
C=O | 1 |
C-N | 2 |
Atom 1 | Atom 2 |
---|---|
C1 | O2 |
C1 | N3 |
C1 | H5 |
N3 | C4 |
N3 | H6 |
C4 | H7 |
C4 | H8 |
C4 | H9 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A' |
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 cis | False | Cs | 2 | 3 | ||||||
1 | 3 | 1A' | C1 cis | True | 3.830 | NSRDS-NBS10 | DR | 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 cis | False | Cs | 2 | 3 | |||||
1 | 3 | 1A' | C1 cis | True | Cs | 2 | 3 |
squib | reference | DOI |
---|---|---|
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. | |
NSRDS-NBS10 | R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 | 10.6028/NBS.NSRDS.10 |
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