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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
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6162 |
0.0000 |
|
0.6145 |
0.0456 |
0.0000 |
| O2 |
-1.2010 |
0.5422 |
0.0000 |
|
0.6295 |
-1.1576 |
0.0000 |
| O3 |
0.7129 |
1.5738 |
0.0000 |
|
1.5168 |
0.8274 |
0.0000 |
| O4 |
0.7127 |
-0.5917 |
0.0000 |
|
-0.6427 |
0.6670 |
0.0000 |
| C5 |
-0.1374 |
-1.7351 |
0.0000 |
|
-1.7202 |
-0.2654 |
0.0000 |
| H6 |
0.5647 |
-2.5754 |
0.0000 |
|
-2.6101 |
0.3727 |
0.0000 |
| H7 |
-0.7686 |
-1.7609 |
0.8974 |
|
-1.6992 |
-0.8967 |
0.8974 |
| H8 |
-0.7686 |
-1.7609 |
-0.8974 |
|
-1.6992 |
-0.8967 |
-0.8974 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2033 |
1.1939 |
1.4024 |
2.3553 |
3.2411 |
2.6545 |
2.6545 |
| O2 |
1.2033 |
| 2.1742 |
2.2244 |
2.5134 |
3.5829 |
2.5093 |
2.5093 |
| O3 |
1.1939 |
2.1742 |
| 2.1655 |
3.4165 |
4.1518 |
3.7577 |
3.7577 |
| O4 |
1.4024 |
2.2244 |
2.1655 |
|
1.4249 |
1.9892 |
2.0897 |
2.0897 |
| C5 |
2.3553 |
2.5134 |
3.4165 |
1.4249 |
|
1.0950 |
1.0974 |
1.0974 |
| H6 |
3.2411 |
3.5829 |
4.1518 |
1.9892 |
1.0950 |
| 1.8018 |
1.8018 |
| H7 |
2.6545 |
2.5093 |
3.7577 |
2.0897 |
1.0974 |
1.8018 |
| 1.7948 |
| H8 |
2.6545 |
2.5093 |
3.7577 |
2.0897 |
1.0974 |
1.8018 |
1.7948 |
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Maximum atom distance is 4.1518Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
112.828 |
|
O2 |
N1 |
O3 |
130.192 |
|
O2 |
N1 |
O4 |
117.018 |
|
O3 |
N1 |
O4 |
112.790 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
103.488 |
|
O4 |
C5 |
H7 |
111.220 |
|
O4 |
C5 |
H8 |
111.220 |
|
H6 |
C5 |
H7 |
110.536 |
|
H6 |
C5 |
H8 |
110.536 |
|
H7 |
C5 |
H8 |
109.715 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.