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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/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6108 |
0.0000 |
|
0.6100 |
-0.0309 |
0.0000 |
| O2 |
-1.2202 |
0.5505 |
0.0000 |
|
0.4881 |
-1.2465 |
0.0000 |
| O3 |
0.6861 |
1.6003 |
0.0000 |
|
1.6329 |
0.6044 |
0.0000 |
| O4 |
0.6947 |
-0.5601 |
0.0000 |
|
-0.5242 |
0.7221 |
0.0000 |
| C5 |
-0.0922 |
-1.7947 |
0.0000 |
|
-1.7970 |
-0.0014 |
0.0000 |
| H6 |
0.6687 |
-2.5528 |
0.0000 |
|
-2.5158 |
0.7968 |
0.0000 |
| H7 |
-0.6997 |
-1.8402 |
0.8861 |
|
-1.8732 |
-0.6059 |
0.8861 |
| H8 |
-0.6997 |
-1.8402 |
-0.8861 |
|
-1.8732 |
-0.6059 |
-0.8861 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2217 |
1.2041 |
1.3614 |
2.4072 |
3.2335 |
2.6985 |
2.6985 |
| O2 |
1.2217 |
| 2.1763 |
2.2136 |
2.6023 |
3.6329 |
2.6022 |
2.6022 |
| O3 |
1.2041 |
2.1763 |
| 2.1604 |
3.4831 |
4.1532 |
3.8135 |
3.8135 |
| O4 |
1.3614 |
2.2136 |
2.1604 |
|
1.4640 |
1.9929 |
2.0900 |
2.0900 |
| C5 |
2.4072 |
2.6023 |
3.4831 |
1.4640 |
|
1.0741 |
1.0753 |
1.0753 |
| H6 |
3.2335 |
3.6329 |
4.1532 |
1.9929 |
1.0741 |
| 1.7792 |
1.7792 |
| H7 |
2.6985 |
2.6022 |
3.8135 |
2.0900 |
1.0753 |
1.7792 |
| 1.7722 |
| H8 |
2.6985 |
2.6022 |
3.8135 |
2.0900 |
1.0753 |
1.7792 |
1.7722 |
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Maximum atom distance is 4.1532Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
116.808 |
|
O2 |
N1 |
O3 |
127.565 |
|
O2 |
N1 |
O4 |
117.851 |
|
O3 |
N1 |
O4 |
114.584 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
102.386 |
|
O4 |
C5 |
H7 |
109.837 |
|
O4 |
C5 |
H8 |
109.837 |
|
H6 |
C5 |
H7 |
111.736 |
|
H6 |
C5 |
H8 |
111.736 |
|
H7 |
C5 |
H8 |
110.979 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.