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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6181 |
0.0000 |
|
0.6160 |
0.0513 |
0.0000 |
| O2 |
-1.2241 |
0.5480 |
0.0000 |
|
0.6476 |
-1.1744 |
0.0000 |
| O3 |
0.7307 |
1.5949 |
0.0000 |
|
1.5287 |
0.8605 |
0.0000 |
| O4 |
0.7208 |
-0.6014 |
0.0000 |
|
-0.6591 |
0.6684 |
0.0000 |
| C5 |
-0.1429 |
-1.7554 |
0.0000 |
|
-1.7374 |
-0.2881 |
0.0000 |
| H6 |
0.5617 |
-2.5795 |
0.0000 |
|
-2.6173 |
0.3457 |
0.0000 |
| H7 |
-0.7617 |
-1.7733 |
0.8920 |
|
-1.7040 |
-0.9062 |
0.8920 |
| H8 |
-0.7617 |
-1.7733 |
-0.8920 |
|
-1.7040 |
-0.9062 |
-0.8920 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2261 |
1.2199 |
1.4166 |
2.3778 |
3.2466 |
2.6636 |
2.6636 |
| O2 |
1.2261 |
| 2.2175 |
2.2591 |
2.5445 |
3.6014 |
2.5294 |
2.5294 |
| O3 |
1.2199 |
2.2175 |
| 2.1963 |
3.4623 |
4.1778 |
3.7904 |
3.7904 |
| O4 |
1.4166 |
2.2591 |
2.1963 |
|
1.4414 |
1.9846 |
2.0897 |
2.0897 |
| C5 |
2.3778 |
2.5445 |
3.4623 |
1.4414 |
|
1.0843 |
1.0858 |
1.0858 |
| H6 |
3.2466 |
3.6014 |
4.1778 |
1.9846 |
1.0843 |
| 1.7881 |
1.7881 |
| H7 |
2.6636 |
2.5294 |
3.7904 |
2.0897 |
1.0858 |
1.7881 |
| 1.7840 |
| H8 |
2.6636 |
2.5294 |
3.7904 |
2.0897 |
1.0858 |
1.7881 |
1.7840 |
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Maximum atom distance is 4.1778Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
112.602 |
|
O2 |
N1 |
O3 |
130.080 |
|
O2 |
N1 |
O4 |
117.306 |
|
O3 |
N1 |
O4 |
112.614 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
102.660 |
|
O4 |
C5 |
H7 |
110.775 |
|
O4 |
C5 |
H8 |
110.775 |
|
H6 |
C5 |
H7 |
110.964 |
|
H6 |
C5 |
H8 |
110.964 |
|
H7 |
C5 |
H8 |
110.479 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.