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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6085 |
0.0000 |
|
0.6075 |
-0.0362 |
0.0000 |
| O2 |
-1.1825 |
0.5962 |
0.0000 |
|
0.5248 |
-1.2159 |
0.0000 |
| O3 |
0.7467 |
1.5187 |
0.0000 |
|
1.5604 |
0.6550 |
0.0000 |
| O4 |
0.6411 |
-0.5521 |
0.0000 |
|
-0.5130 |
0.6728 |
0.0000 |
| C5 |
-0.1297 |
-1.7617 |
0.0000 |
|
-1.7663 |
-0.0247 |
0.0000 |
| H6 |
0.6155 |
-2.5388 |
0.0000 |
|
-2.4977 |
0.7654 |
0.0000 |
| H7 |
-0.7394 |
-1.8264 |
0.8841 |
|
-1.8672 |
-0.6295 |
0.8841 |
| H8 |
-0.7394 |
-1.8264 |
-0.8841 |
|
-1.8672 |
-0.6295 |
-0.8841 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.1826 |
1.1772 |
1.3259 |
2.3738 |
3.2070 |
2.6940 |
2.6940 |
| O2 |
1.1826 |
| 2.1384 |
2.1550 |
2.5823 |
3.6140 |
2.6167 |
2.6167 |
| O3 |
1.1772 |
2.1384 |
| 2.0735 |
3.3955 |
4.0596 |
3.7656 |
3.7656 |
| O4 |
1.3259 |
2.1550 |
2.0735 |
|
1.4343 |
1.9868 |
2.0764 |
2.0764 |
| C5 |
2.3738 |
2.5823 |
3.3955 |
1.4343 |
|
1.0767 |
1.0759 |
1.0759 |
| H6 |
3.2070 |
3.6140 |
4.0596 |
1.9868 |
1.0767 |
| 1.7678 |
1.7678 |
| H7 |
2.6940 |
2.6167 |
3.7656 |
2.0764 |
1.0759 |
1.7678 |
| 1.7683 |
| H8 |
2.6940 |
2.6167 |
3.7656 |
2.0764 |
1.0759 |
1.7678 |
1.7683 |
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Maximum atom distance is 4.0596Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
118.578 |
|
O2 |
N1 |
O3 |
129.963 |
|
O2 |
N1 |
O4 |
118.316 |
|
O3 |
N1 |
O4 |
111.721 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
103.690 |
|
O4 |
C5 |
H7 |
110.808 |
|
O4 |
C5 |
H8 |
110.808 |
|
H6 |
C5 |
H7 |
110.416 |
|
H6 |
C5 |
H8 |
110.416 |
|
H7 |
C5 |
H8 |
110.520 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.