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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
MP2=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6176 |
0.0000 |
|
0.6147 |
0.0593 |
0.0000 |
| O2 |
-1.2093 |
0.5535 |
0.0000 |
|
0.6670 |
-1.1506 |
0.0000 |
| O3 |
0.7271 |
1.5776 |
0.0000 |
|
1.5005 |
0.8752 |
0.0000 |
| O4 |
0.7134 |
-0.5994 |
0.0000 |
|
-0.6652 |
0.6526 |
0.0000 |
| C5 |
-0.1445 |
-1.7441 |
0.0000 |
|
-1.7222 |
-0.3113 |
0.0000 |
| H6 |
0.5552 |
-2.5765 |
0.0000 |
|
-2.6179 |
0.3053 |
0.0000 |
| H7 |
-0.7689 |
-1.7674 |
0.8924 |
|
-1.6854 |
-0.9351 |
0.8924 |
| H8 |
-0.7689 |
-1.7674 |
-0.8924 |
|
-1.6854 |
-0.9351 |
-0.8924 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2110 |
1.2043 |
1.4107 |
2.3661 |
3.2420 |
2.6600 |
2.6600 |
| O2 |
1.2110 |
| 2.1905 |
2.2419 |
2.5323 |
3.5931 |
2.5252 |
2.5252 |
| O3 |
1.2043 |
2.1905 |
| 2.1771 |
3.4341 |
4.1577 |
3.7714 |
3.7714 |
| O4 |
1.4107 |
2.2419 |
2.1771 |
|
1.4305 |
1.9834 |
2.0876 |
2.0876 |
| C5 |
2.3661 |
2.5323 |
3.4341 |
1.4305 |
|
1.0875 |
1.0894 |
1.0894 |
| H6 |
3.2420 |
3.5931 |
4.1577 |
1.9834 |
1.0875 |
| 1.7901 |
1.7901 |
| H7 |
2.6600 |
2.5252 |
3.7714 |
2.0876 |
1.0894 |
1.7901 |
| 1.7848 |
| H8 |
2.6600 |
2.5252 |
3.7714 |
2.0876 |
1.0894 |
1.7901 |
1.7848 |
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Maximum atom distance is 4.1577Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
112.770 |
|
O2 |
N1 |
O3 |
130.171 |
|
O2 |
N1 |
O4 |
117.347 |
|
O3 |
N1 |
O4 |
112.482 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
103.099 |
|
O4 |
C5 |
H7 |
111.153 |
|
O4 |
C5 |
H8 |
111.153 |
|
H6 |
C5 |
H7 |
110.639 |
|
H6 |
C5 |
H8 |
110.639 |
|
H7 |
C5 |
H8 |
109.997 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.