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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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6429 |
0.0000 |
|
0.6411 |
0.0483 |
0.0000 |
| O2 |
-1.2571 |
0.5316 |
0.0000 |
|
0.6244 |
-1.2136 |
0.0000 |
| O3 |
0.7325 |
1.6543 |
0.0000 |
|
1.5947 |
0.8546 |
0.0000 |
| O4 |
0.7760 |
-0.6372 |
0.0000 |
|
-0.6936 |
0.7260 |
0.0000 |
| C5 |
-0.1592 |
-1.7821 |
0.0000 |
|
-1.7652 |
-0.2925 |
0.0000 |
| H6 |
0.5160 |
-2.6390 |
0.0000 |
|
-2.6703 |
0.3164 |
0.0000 |
| H7 |
-0.7862 |
-1.7790 |
0.8927 |
|
-1.7150 |
-0.9176 |
0.8927 |
| H8 |
-0.7862 |
-1.7790 |
-0.8927 |
|
-1.7150 |
-0.9176 |
-0.8927 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2620 |
1.2488 |
1.4969 |
2.4303 |
3.3222 |
2.6983 |
2.6983 |
| O2 |
1.2620 |
| 2.2845 |
2.3451 |
2.5610 |
3.6326 |
2.5214 |
2.5214 |
| O3 |
1.2488 |
2.2845 |
| 2.2919 |
3.5503 |
4.2987 |
3.8589 |
3.8589 |
| O4 |
1.4969 |
2.3451 |
2.2919 |
|
1.4784 |
2.0186 |
2.1311 |
2.1311 |
| C5 |
2.4303 |
2.5610 |
3.5503 |
1.4784 |
|
1.0909 |
1.0910 |
1.0910 |
| H6 |
3.3222 |
3.6326 |
4.2987 |
2.0186 |
1.0909 |
| 1.7978 |
1.7978 |
| H7 |
2.6983 |
2.5214 |
3.8589 |
2.1311 |
1.0910 |
1.7978 |
| 1.7855 |
| H8 |
2.6983 |
2.5214 |
3.8589 |
2.1311 |
1.0910 |
1.7978 |
1.7855 |
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Maximum atom distance is 4.2987Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
109.532 |
|
O2 |
N1 |
O3 |
130.973 |
|
O2 |
N1 |
O4 |
116.165 |
|
O3 |
N1 |
O4 |
112.862 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
102.521 |
|
O4 |
C5 |
H7 |
111.185 |
|
O4 |
C5 |
H8 |
111.185 |
|
H6 |
C5 |
H7 |
110.976 |
|
H6 |
C5 |
H8 |
110.976 |
|
H7 |
C5 |
H8 |
109.833 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.