Listing of experimental geometry data for CH3ONO (Methyl nitrite)
Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
Rotational Constants from
Calculated rotational constants
for CH3ONO (Methyl nitrite).
Point Group Cs
Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
| Description |
Value |
Connectivity |
Reference |
Comment |
| Atom 1 |
Atom 2 |
Atom 3 |
Atom 4 |
| rNO |
1.182 |
6 |
7 |
|
|
1998Kuc |
cis structure |
| rNO |
1.398 |
2 |
6 |
|
|
1998Kuc |
rs value, cis structure |
| rCO |
1.437 |
1 |
2 |
|
|
1998Kuc |
cis structure |
| rCH |
1.102 |
1 |
4 |
|
|
1998Kuc |
out of plane, assumed |
| rCH |
1.090 |
1 |
3 |
|
|
1998Kuc |
inb-plane CH, assumed |
| aONO |
114.8 |
2 |
6 |
7 |
|
1998Kuc |
cis structure |
| aCON |
114.7 |
1 |
2 |
6 |
|
1998Kuc |
cis structure |
| aHCO |
101.8 |
2 |
1 |
3 |
|
1998Kuc |
in plane H |
| aHCO |
109.95 |
2 |
1 |
4 |
|
1998Kuc |
out of plane H |
| aHCH |
108.1 |
4 |
1 |
5 |
|
1998Kuc |
out of plane Hs |
| aHCH |
113.44 |
3 |
1 |
4 |
|
1998Kuc |
fro symmetry, in plane to out of plane Hs |
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-O |
1 |
| N-O |
1 |
| N=O |
1 |
Atom - Atom Distances (Å)
Calculated geometries
for CH3ONO (Methyl nitrite).
References
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| squib |
reference |
DOI |
| 1998Kuc |
K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 |
|
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