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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
TPSSh/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.3385 |
0.3294 |
0.0000 |
|
-1.2900 |
0.4858 |
0.0000 |
O2 |
0.0000 |
0.8720 |
0.0000 |
|
-0.4935 |
-0.7190 |
0.0000 |
H3 |
1.9859 |
1.2044 |
0.0000 |
|
-2.3189 |
0.1308 |
0.0000 |
H4 |
1.5056 |
-0.2797 |
0.8920 |
|
-1.0831 |
1.0826 |
0.8920 |
H5 |
1.5056 |
-0.2797 |
-0.8920 |
|
-1.0831 |
1.0826 |
-0.8920 |
N6 |
-1.0309 |
-0.0241 |
0.0000 |
|
0.8636 |
-0.5635 |
0.0000 |
O7 |
-0.7265 |
-1.1787 |
0.0000 |
|
1.2659 |
0.5607 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
H5 |
N6 |
O7 |
C1 |
|
1.4443 |
1.0884 |
1.0930 |
1.0930 |
2.3957 |
2.5571 |
O2 |
1.4443 |
| 2.0135 |
2.0950 |
2.0950 |
1.3659 |
2.1756 |
H3 |
1.0884 |
2.0135 |
| 1.7969 |
1.7969 |
3.2573 |
3.6105 |
H4 |
1.0930 |
2.0950 |
1.7969 |
| 1.7840 |
2.7009 |
2.5663 |
H5 |
1.0930 |
2.0950 |
1.7969 |
1.7840 |
| 2.7009 |
2.5663 |
N6 |
2.3957 |
1.3659 |
3.2573 |
2.7009 |
2.7009 |
|
1.1941 |
O7 |
2.5571 |
2.1756 |
3.6105 |
2.5663 |
2.5663 |
1.1941 |
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Maximum atom distance is 3.6105Å
between atoms H3 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
N6 |
116.936 |
|
O2 |
N6 |
O7 |
116.224 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H3 |
104.430 |
|
O2 |
C1 |
H4 |
110.549 |
O2 |
C1 |
H5 |
110.549 |
|
H3 |
C1 |
H4 |
110.921 |
H3 |
C1 |
H5 |
110.921 |
|
H4 |
C1 |
H5 |
109.398 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.