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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6088 |
0.0000 |
|
0.6068 |
-0.0491 |
0.0000 |
| O2 |
-1.2076 |
0.5497 |
0.0000 |
|
0.4505 |
-1.2480 |
0.0000 |
| O3 |
0.7488 |
1.5507 |
0.0000 |
|
1.6060 |
0.6212 |
0.0000 |
| O4 |
0.6837 |
-0.5649 |
0.0000 |
|
-0.5079 |
0.7271 |
0.0000 |
| C5 |
-0.1405 |
-1.7398 |
0.0000 |
|
-1.7454 |
0.0003 |
0.0000 |
| H6 |
0.5632 |
-2.5588 |
0.0000 |
|
-2.5050 |
0.7678 |
0.0000 |
| H7 |
-0.7597 |
-1.7737 |
0.8849 |
|
-1.8292 |
-0.6142 |
0.8849 |
| H8 |
-0.7597 |
-1.7737 |
-0.8849 |
|
-1.8292 |
-0.6142 |
-0.8849 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2090 |
1.2032 |
1.3583 |
2.3527 |
3.2172 |
2.6526 |
2.6526 |
| O2 |
1.2090 |
| 2.1976 |
2.1953 |
2.5259 |
3.5774 |
2.5262 |
2.5262 |
| O3 |
1.2032 |
2.1976 |
| 2.1166 |
3.4085 |
4.1136 |
3.7563 |
3.7563 |
| O4 |
1.3583 |
2.1953 |
2.1166 |
|
1.4352 |
1.9975 |
2.0803 |
2.0803 |
| C5 |
2.3527 |
2.5259 |
3.4085 |
1.4352 |
|
1.0798 |
1.0806 |
1.0806 |
| H6 |
3.2172 |
3.5774 |
4.1136 |
1.9975 |
1.0798 |
| 1.7747 |
1.7747 |
| H7 |
2.6526 |
2.5262 |
3.7563 |
2.0803 |
1.0806 |
1.7747 |
| 1.7698 |
| H8 |
2.6526 |
2.5262 |
3.7563 |
2.0803 |
1.0806 |
1.7747 |
1.7698 |
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Maximum atom distance is 4.1136Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
114.723 |
|
O2 |
N1 |
O3 |
131.286 |
|
O2 |
N1 |
O4 |
117.421 |
|
O3 |
N1 |
O4 |
111.294 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
104.276 |
|
O4 |
C5 |
H7 |
110.783 |
|
O4 |
C5 |
H8 |
110.783 |
|
H6 |
C5 |
H7 |
110.465 |
|
H6 |
C5 |
H8 |
110.465 |
|
H7 |
C5 |
H8 |
109.955 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.