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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
B3LYP/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6508 |
0.0000 |
|
0.6496 |
0.0389 |
0.0000 |
| O2 |
-1.2275 |
0.5772 |
0.0000 |
|
0.6494 |
-1.1909 |
0.0000 |
| O3 |
0.7176 |
1.6377 |
0.0000 |
|
1.5920 |
0.8141 |
0.0000 |
| O4 |
0.7336 |
-0.5693 |
0.0000 |
|
-0.6120 |
0.6983 |
0.0000 |
| C5 |
-0.1166 |
-1.7495 |
0.0000 |
|
-1.7394 |
-0.2208 |
0.0000 |
| H6 |
0.6051 |
-2.5706 |
0.0000 |
|
-2.6021 |
0.4506 |
0.0000 |
| H7 |
-0.7405 |
-1.7796 |
0.8980 |
|
-1.7322 |
-0.8454 |
0.8980 |
| H8 |
-0.7405 |
-1.7796 |
-0.8980 |
|
-1.7322 |
-0.8454 |
-0.8980 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2297 |
1.2203 |
1.4236 |
2.4031 |
3.2777 |
2.6947 |
2.6947 |
| O2 |
1.2297 |
| 2.2155 |
2.2716 |
2.5783 |
3.6423 |
2.5686 |
2.5686 |
| O3 |
1.2203 |
2.2155 |
| 2.2071 |
3.4884 |
4.2098 |
3.8224 |
3.8224 |
| O4 |
1.4236 |
2.2716 |
2.2071 |
|
1.4545 |
2.0054 |
2.1081 |
2.1081 |
| C5 |
2.4031 |
2.5783 |
3.4884 |
1.4545 |
|
1.0932 |
1.0939 |
1.0939 |
| H6 |
3.2777 |
3.6423 |
4.2098 |
2.0054 |
1.0932 |
| 1.8008 |
1.8008 |
| H7 |
2.6947 |
2.5686 |
3.8224 |
2.1081 |
1.0939 |
1.8008 |
| 1.7960 |
| H8 |
2.6947 |
2.5686 |
3.8224 |
2.1081 |
1.0939 |
1.8008 |
1.7960 |
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Maximum atom distance is 4.2098Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
113.217 |
|
O2 |
N1 |
O3 |
129.452 |
|
O2 |
N1 |
O4 |
117.586 |
|
O3 |
N1 |
O4 |
112.962 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
102.920 |
|
O4 |
C5 |
H7 |
110.837 |
|
O4 |
C5 |
H8 |
110.837 |
|
H6 |
C5 |
H7 |
110.846 |
|
H6 |
C5 |
H8 |
110.846 |
|
H7 |
C5 |
H8 |
110.357 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.