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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 CH3NO3 (Methyl nitrate)
1A' CS
1910171554
InChI=1S/CH3NO3/c1-5-2(3)4/h1H3 INChIKey=LRMHVVPPGGOAJQ-UHFFFAOYSA-N
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.5975 |
0.0000 |
|
0.5964 |
-0.0357 |
0.0000 |
| O2 |
-1.1787 |
0.5382 |
0.0000 |
|
0.4669 |
-1.2088 |
0.0000 |
| O3 |
0.6771 |
1.5506 |
0.0000 |
|
1.5882 |
0.5833 |
0.0000 |
| O4 |
0.6790 |
-0.5463 |
0.0000 |
|
-0.5048 |
0.7104 |
0.0000 |
| C5 |
-0.1038 |
-1.7378 |
0.0000 |
|
-1.7409 |
0.0001 |
0.0000 |
| H6 |
0.6365 |
-2.5197 |
0.0000 |
|
-2.4772 |
0.7858 |
0.0000 |
| H7 |
-0.7164 |
-1.7879 |
0.8855 |
|
-1.8275 |
-0.6084 |
0.8855 |
| H8 |
-0.7164 |
-1.7879 |
-0.8855 |
|
-1.8275 |
-0.6084 |
-0.8855 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.1802 |
1.1691 |
1.3302 |
2.3376 |
3.1815 |
2.6434 |
2.6434 |
| O2 |
1.1802 |
| 2.1140 |
2.1512 |
2.5171 |
3.5561 |
2.5315 |
2.5315 |
| O3 |
1.1691 |
2.1140 |
| 2.0968 |
3.3798 |
4.0704 |
3.7244 |
3.7244 |
| O4 |
1.3302 |
2.1512 |
2.0968 |
|
1.4257 |
1.9738 |
2.0671 |
2.0671 |
| C5 |
2.3376 |
2.5171 |
3.3798 |
1.4257 |
|
1.0767 |
1.0779 |
1.0779 |
| H6 |
3.1815 |
3.5561 |
4.0704 |
1.9738 |
1.0767 |
| 1.7748 |
1.7748 |
| H7 |
2.6434 |
2.5315 |
3.7244 |
2.0671 |
1.0779 |
1.7748 |
| 1.7709 |
| H8 |
2.6434 |
2.5315 |
3.7244 |
2.0671 |
1.0779 |
1.7748 |
1.7709 |
|
Maximum atom distance is 4.0704Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
115.998 |
|
O2 |
N1 |
O3 |
128.270 |
|
O2 |
N1 |
O4 |
117.818 |
|
O3 |
N1 |
O4 |
113.912 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
103.260 |
|
O4 |
C5 |
H7 |
110.544 |
|
O4 |
C5 |
H8 |
110.544 |
|
H6 |
C5 |
H7 |
110.916 |
|
H6 |
C5 |
H8 |
110.916 |
|
H7 |
C5 |
H8 |
110.467 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.