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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
HF/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3157 |
0.3076 |
0.0000 |
|
-1.2712 |
0.4581 |
0.0000 |
| O2 |
0.0000 |
0.8383 |
0.0000 |
|
-0.4563 |
-0.7033 |
0.0000 |
| H3 |
1.9568 |
1.1728 |
0.0000 |
|
-2.2799 |
0.0811 |
0.0000 |
| H4 |
1.4887 |
-0.2901 |
0.8823 |
|
-1.0910 |
1.0536 |
0.8823 |
| H5 |
1.4887 |
-0.2901 |
-0.8823 |
|
-1.0910 |
1.0536 |
-0.8823 |
| N6 |
-1.0105 |
-0.0149 |
0.0000 |
|
0.8558 |
-0.5374 |
0.0000 |
| O7 |
-0.7194 |
-1.1300 |
0.0000 |
|
1.2185 |
0.5564 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
N6 |
O7 |
| C1 |
|
1.4187 |
1.0768 |
1.0796 |
1.0796 |
2.3484 |
2.4916 |
| O2 |
1.4187 |
| 1.9852 |
2.0659 |
2.0659 |
1.3225 |
2.0957 |
| H3 |
1.0768 |
1.9852 |
| 1.7713 |
1.7713 |
3.1961 |
3.5306 |
| H4 |
1.0796 |
2.0659 |
1.7713 |
| 1.7647 |
2.6646 |
2.5218 |
| H5 |
1.0796 |
2.0659 |
1.7713 |
1.7647 |
| 2.6646 |
2.5218 |
| N6 |
2.3484 |
1.3225 |
3.1961 |
2.6646 |
2.6646 |
|
1.1524 |
| O7 |
2.4916 |
2.0957 |
3.5306 |
2.5218 |
2.5218 |
1.1524 |
|
Maximum atom distance is 3.5306Å
between atoms H3 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
N6 |
117.853 |
|
O2 |
N6 |
O7 |
115.549 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H3 |
104.568 |
|
O2 |
C1 |
H4 |
110.835 |
|
O2 |
C1 |
H5 |
110.835 |
|
H3 |
C1 |
H4 |
110.449 |
|
H3 |
C1 |
H5 |
110.449 |
|
H4 |
C1 |
H5 |
109.623 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.