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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
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6640 |
0.0000 |
|
0.6623 |
0.0476 |
0.0000 |
| O2 |
-1.2766 |
0.5545 |
0.0000 |
|
0.6445 |
-1.2336 |
0.0000 |
| O3 |
0.7628 |
1.6762 |
0.0000 |
|
1.6173 |
0.8809 |
0.0000 |
| O4 |
0.7951 |
-0.6758 |
0.0000 |
|
-0.7311 |
0.7446 |
0.0000 |
| C5 |
-0.1824 |
-1.8038 |
0.0000 |
|
-1.7861 |
-0.3111 |
0.0000 |
| H6 |
0.4745 |
-2.6856 |
0.0000 |
|
-2.7127 |
0.2809 |
0.0000 |
| H7 |
-0.8156 |
-1.7895 |
0.8989 |
|
-1.7265 |
-0.9416 |
0.8989 |
| H8 |
-0.8156 |
-1.7895 |
-0.8989 |
|
-1.7265 |
-0.9416 |
-0.8989 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2813 |
1.2675 |
1.5580 |
2.4745 |
3.3830 |
2.7373 |
2.7373 |
| O2 |
1.2813 |
| 2.3275 |
2.4095 |
2.5998 |
3.6830 |
2.5524 |
2.5524 |
| O3 |
1.2675 |
2.3275 |
| 2.3523 |
3.6061 |
4.3713 |
3.9129 |
3.9129 |
| O4 |
1.5580 |
2.4095 |
2.3523 |
|
1.4925 |
2.0351 |
2.1546 |
2.1546 |
| C5 |
2.4745 |
2.5998 |
3.6061 |
1.4925 |
|
1.0995 |
1.0996 |
1.0996 |
| H6 |
3.3830 |
3.6830 |
4.3713 |
2.0351 |
1.0995 |
| 1.8097 |
1.8097 |
| H7 |
2.7373 |
2.5524 |
3.9129 |
2.1546 |
1.0996 |
1.8097 |
| 1.7977 |
| H8 |
2.7373 |
2.5524 |
3.9129 |
2.1546 |
1.0996 |
1.8097 |
1.7977 |
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Maximum atom distance is 4.3713Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
108.404 |
|
O2 |
N1 |
O3 |
131.904 |
|
O2 |
N1 |
O4 |
115.784 |
|
O3 |
N1 |
O4 |
112.312 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
102.408 |
|
O4 |
C5 |
H7 |
111.548 |
|
O4 |
C5 |
H8 |
111.548 |
|
H6 |
C5 |
H7 |
110.759 |
|
H6 |
C5 |
H8 |
110.759 |
|
H7 |
C5 |
H8 |
109.660 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.