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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/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.5955 |
0.0000 |
|
0.5947 |
0.0304 |
0.0000 |
| O2 |
-1.1768 |
0.5350 |
0.0000 |
|
0.5943 |
-1.1480 |
0.0000 |
| O3 |
0.6738 |
1.5503 |
0.0000 |
|
1.5139 |
0.7520 |
0.0000 |
| O4 |
0.6780 |
-0.5436 |
0.0000 |
|
-0.5775 |
0.6494 |
0.0000 |
| C5 |
-0.1017 |
-1.7349 |
0.0000 |
|
-1.7275 |
-0.1901 |
0.0000 |
| H6 |
0.6380 |
-2.5175 |
0.0000 |
|
-2.5468 |
0.5087 |
0.0000 |
| H7 |
-0.7138 |
-1.7873 |
0.8852 |
|
-1.7485 |
-0.8040 |
0.8852 |
| H8 |
-0.7138 |
-1.7873 |
-0.8852 |
|
-1.7485 |
-0.8040 |
-0.8852 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.1784 |
1.1686 |
1.3256 |
2.3326 |
3.1777 |
2.6402 |
2.6402 |
| O2 |
1.1784 |
| 2.1108 |
2.1457 |
2.5116 |
3.5512 |
2.5280 |
2.5280 |
| O3 |
1.1686 |
2.1108 |
| 2.0939 |
3.3755 |
4.0679 |
3.7213 |
3.7213 |
| O4 |
1.3256 |
2.1457 |
2.0939 |
|
1.4238 |
1.9743 |
2.0658 |
2.0658 |
| C5 |
2.3326 |
2.5116 |
3.3755 |
1.4238 |
|
1.0769 |
1.0775 |
1.0775 |
| H6 |
3.1777 |
3.5512 |
4.0679 |
1.9743 |
1.0769 |
| 1.7732 |
1.7732 |
| H7 |
2.6402 |
2.5280 |
3.7213 |
2.0658 |
1.0775 |
1.7732 |
| 1.7704 |
| H8 |
2.6402 |
2.5280 |
3.7213 |
2.0658 |
1.0775 |
1.7732 |
1.7704 |
|
Maximum atom distance is 4.0679Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
116.031 |
|
O2 |
N1 |
O3 |
128.150 |
|
O2 |
N1 |
O4 |
117.822 |
|
O3 |
N1 |
O4 |
114.029 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
103.408 |
|
O4 |
C5 |
H7 |
110.595 |
|
O4 |
C5 |
H8 |
110.595 |
|
H6 |
C5 |
H7 |
110.787 |
|
H6 |
C5 |
H8 |
110.787 |
|
H7 |
C5 |
H8 |
110.481 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.