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Experimental data for C2H3NO (Nitrosoethylene)

22 02 02 11 45
Other names
Nitrosoethene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H3NO/c1-2-3-4/h2H,1H2 C=CN=O
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
11 A' 490   1994Sak/UsaL536-549       +-50
15 A" 150   1994Sak/UsaL536-549       +-20

Calculated vibrational frequencies for C2H3NO (Nitrosoethylene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
1.75571 0.16917 0.15430 1994Sak/Usa:536-549

Calculated rotational constants for C2H3NO (Nitrosoethylene).
Product of moments of inertia moments of inertia
104529.4amu3Å6   4.78637045529281E-115gm3 cm6
Geometric Data
picture of Nitrosoethylene

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rHC 1.070   1 5 1995Sak/Nis:518-524
rCC 1.335   1 2 1995Sak/Nis:518-524
aHCC 120 1 2 7 1995Sak/Nis:518-524
rNO 1.220   3 4 1995Sak/Nis:518-524
rCN 1.439 0.010 2 3 1995Sak/Nis:518-524
aCCN 117.1 1 1 2 3 1995Sak/Nis:518-524
aCNO 112.65 1 2 3 4 1995Sak/Nis:518-524

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C2H3NO (Nitrosoethylene).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 3
C=C 1
C-N 1
N=O 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 H5
C1 H6
C2 N3
C2 H7
N3 O4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
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 2.670 0.748   2.770 1994Sak/Usa:536-549   Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C2H3NO (Nitrosoethylene).
Electric quadrupole moment quadrupole
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

Calculated electric quadrupole moments for C2H3NO (Nitrosoethylene).

References
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squib reference DOI
1994Sak/Usa:536-549 T Sakaizumi, A Usami, H Satoh, O Ohashi, I Yamaguchi "Generation and Microwave Spectrum of trans-Nitrosoethylene, CH2=CH-NO" J. Mol. Spect. 164, 536-549 (1994) 10.1006/jmsp.1994.1096
1995Sak/Nis:518-524 T Sakaizumi, M Nishikawa, O Ohashi "Microwave Spectrum of trans-Nitrosoethylene-N15 and Pyrolysis Mechanism of Chloroacetaldehyde Oxime" J. Mol. Spect. 171, 518-524 (1995) 10.1006/jmsp.1995.1138

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