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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3ONO (Methyl nitrite)
1A' CS cis
1910171554
InChI=1S/CH3NO2/c1-4-2-3/h1H3 INChIKey=BLLFVUPNHCTMSV-UHFFFAOYSA-N
MP2/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3166 |
0.3205 |
0.0000 |
|
1.2586 |
-0.5020 |
0.0000 |
| O2 |
0.0000 |
0.8938 |
0.0000 |
|
0.5180 |
0.7283 |
0.0000 |
| H3 |
1.9802 |
1.1775 |
0.0000 |
|
2.2962 |
-0.1882 |
0.0000 |
| H4 |
1.4737 |
-0.2896 |
0.8885 |
|
1.0331 |
-1.0902 |
0.8885 |
| H5 |
1.4737 |
-0.2896 |
-0.8885 |
|
1.0331 |
-1.0902 |
-0.8885 |
| N6 |
-1.0450 |
-0.0372 |
0.0000 |
|
-0.8732 |
0.5754 |
0.0000 |
| O7 |
-0.6890 |
-1.1763 |
0.0000 |
|
-1.2433 |
-0.5592 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
N6 |
O7 |
| C1 |
|
1.4360 |
1.0840 |
1.0892 |
1.0892 |
2.3885 |
2.5025 |
| O2 |
1.4360 |
| 2.0005 |
2.0884 |
2.0884 |
1.3996 |
2.1817 |
| H3 |
1.0840 |
2.0005 |
| 1.7885 |
1.7885 |
3.2600 |
3.5589 |
| H4 |
1.0892 |
2.0884 |
1.7885 |
| 1.7771 |
2.6828 |
2.5006 |
| H5 |
1.0892 |
2.0884 |
1.7885 |
1.7771 |
| 2.6828 |
2.5006 |
| N6 |
2.3885 |
1.3996 |
3.2600 |
2.6828 |
2.6828 |
|
1.1934 |
| O7 |
2.5025 |
2.1817 |
3.5589 |
2.5006 |
2.5006 |
1.1934 |
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Maximum atom distance is 3.5589Å
between atoms H3 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
N6 |
114.773 |
|
O2 |
N6 |
O7 |
114.340 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H3 |
104.221 |
|
O2 |
C1 |
H4 |
110.847 |
|
O2 |
C1 |
H5 |
110.847 |
|
H3 |
C1 |
H4 |
110.764 |
|
H3 |
C1 |
H5 |
110.764 |
|
H4 |
C1 |
H5 |
109.328 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.