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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
B3LYPultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6256 |
0.0000 |
|
0.6239 |
0.0454 |
0.0000 |
| O2 |
-1.2038 |
0.5683 |
0.0000 |
|
0.6542 |
-1.1594 |
0.0000 |
| O3 |
0.7255 |
1.5766 |
0.0000 |
|
1.5197 |
0.8381 |
0.0000 |
| O4 |
0.7095 |
-0.6040 |
0.0000 |
|
-0.6540 |
0.6638 |
0.0000 |
| C5 |
-0.1447 |
-1.7579 |
0.0000 |
|
-1.7428 |
-0.2720 |
0.0000 |
| H6 |
0.5548 |
-2.5897 |
0.0000 |
|
-2.6231 |
0.3653 |
0.0000 |
| H7 |
-0.7680 |
-1.7843 |
0.8914 |
|
-1.7239 |
-0.8955 |
0.8914 |
| H8 |
-0.7680 |
-1.7843 |
-0.8914 |
|
-1.7239 |
-0.8955 |
-0.8914 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2052 |
1.1961 |
1.4196 |
2.3879 |
3.2627 |
2.6818 |
2.6818 |
| O2 |
1.2052 |
| 2.1769 |
2.2439 |
2.5559 |
3.6146 |
2.5533 |
2.5533 |
| O3 |
1.1961 |
2.1769 |
| 2.1807 |
3.4462 |
4.1697 |
3.7843 |
3.7843 |
| O4 |
1.4196 |
2.2439 |
2.1807 |
|
1.4357 |
1.9917 |
2.0906 |
2.0906 |
| C5 |
2.3879 |
2.5559 |
3.4462 |
1.4357 |
|
1.0868 |
1.0880 |
1.0880 |
| H6 |
3.2627 |
3.6146 |
4.1697 |
1.9917 |
1.0868 |
| 1.7869 |
1.7869 |
| H7 |
2.6818 |
2.5533 |
3.7843 |
2.0906 |
1.0880 |
1.7869 |
| 1.7828 |
| H8 |
2.6818 |
2.5533 |
3.7843 |
2.0906 |
1.0880 |
1.7869 |
1.7828 |
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Maximum atom distance is 4.1697Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
113.500 |
|
O2 |
N1 |
O3 |
130.063 |
|
O2 |
N1 |
O4 |
117.262 |
|
O3 |
N1 |
O4 |
112.675 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
103.421 |
|
O4 |
C5 |
H7 |
111.123 |
|
O4 |
C5 |
H8 |
111.123 |
|
H6 |
C5 |
H7 |
110.494 |
|
H6 |
C5 |
H8 |
110.494 |
|
H7 |
C5 |
H8 |
110.031 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.