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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3658 |
0.3337 |
0.0000 |
|
-1.3262 |
0.4668 |
0.0000 |
| O2 |
0.0000 |
0.8542 |
0.0000 |
|
-0.4668 |
-0.7154 |
0.0000 |
| H3 |
1.9752 |
1.2190 |
0.0000 |
|
-2.3204 |
0.0584 |
0.0000 |
| H4 |
1.5413 |
-0.2592 |
0.8842 |
|
-1.1492 |
1.0593 |
0.8842 |
| H5 |
1.5413 |
-0.2592 |
-0.8842 |
|
-1.1492 |
1.0593 |
-0.8842 |
| N6 |
-1.0482 |
-0.0176 |
0.0000 |
|
0.8875 |
-0.5581 |
0.0000 |
| O7 |
-0.7394 |
-1.1767 |
0.0000 |
|
1.2622 |
0.5815 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
N6 |
O7 |
| C1 |
|
1.4616 |
1.0748 |
1.0790 |
1.0790 |
2.4394 |
2.5910 |
| O2 |
1.4616 |
| 2.0086 |
2.0969 |
2.0969 |
1.3634 |
2.1614 |
| H3 |
1.0748 |
2.0086 |
| 1.7763 |
1.7763 |
3.2665 |
3.6206 |
| H4 |
1.0790 |
2.0969 |
1.7763 |
| 1.7685 |
2.7470 |
2.6125 |
| H5 |
1.0790 |
2.0969 |
1.7763 |
1.7685 |
| 2.7470 |
2.6125 |
| N6 |
2.4394 |
1.3634 |
3.2665 |
2.7470 |
2.7470 |
|
1.1996 |
| O7 |
2.5910 |
2.1614 |
3.6206 |
2.6125 |
2.6125 |
1.1996 |
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Maximum atom distance is 3.6206Å
between atoms H3 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
N6 |
119.387 |
|
O2 |
N6 |
O7 |
114.830 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H3 |
103.678 |
|
O2 |
C1 |
H4 |
110.345 |
|
O2 |
C1 |
H5 |
110.345 |
|
H3 |
C1 |
H4 |
111.124 |
|
H3 |
C1 |
H5 |
111.124 |
|
H4 |
C1 |
H5 |
110.074 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.