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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
MP2/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6471 |
0.0000 |
|
0.6454 |
0.0471 |
0.0000 |
| O2 |
-1.2827 |
0.5826 |
0.0000 |
|
0.6744 |
-1.2369 |
0.0000 |
| O3 |
0.7662 |
1.6712 |
0.0000 |
|
1.6109 |
0.8859 |
0.0000 |
| O4 |
0.7544 |
-0.6448 |
0.0000 |
|
-0.6980 |
0.7055 |
0.0000 |
| C5 |
-0.1534 |
-1.8397 |
0.0000 |
|
-1.8236 |
-0.2870 |
0.0000 |
| H6 |
0.5722 |
-2.6636 |
0.0000 |
|
-2.6982 |
0.3767 |
0.0000 |
| H7 |
-0.7777 |
-1.8498 |
0.9048 |
|
-1.7883 |
-0.9103 |
0.9048 |
| H8 |
-0.7777 |
-1.8498 |
-0.9048 |
|
-1.7883 |
-0.9103 |
-0.9048 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2843 |
1.2790 |
1.4960 |
2.4915 |
3.3597 |
2.7673 |
2.7673 |
| O2 |
1.2843 |
| 2.3202 |
2.3783 |
2.6725 |
3.7387 |
2.6439 |
2.6439 |
| O3 |
1.2790 |
2.3202 |
| 2.3159 |
3.6293 |
4.3391 |
3.9496 |
3.9496 |
| O4 |
1.4960 |
2.3783 |
2.3159 |
|
1.5007 |
2.0270 |
2.1490 |
2.1490 |
| C5 |
2.4915 |
2.6725 |
3.6293 |
1.5007 |
|
1.0979 |
1.0992 |
1.0992 |
| H6 |
3.3597 |
3.7387 |
4.3391 |
2.0270 |
1.0979 |
| 1.8174 |
1.8174 |
| H7 |
2.7673 |
2.6439 |
3.9496 |
2.1490 |
1.0992 |
1.8174 |
| 1.8095 |
| H8 |
2.7673 |
2.6439 |
3.9496 |
2.1490 |
1.0992 |
1.8174 |
1.8095 |
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Maximum atom distance is 4.3391Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
112.488 |
|
O2 |
N1 |
O3 |
129.684 |
|
O2 |
N1 |
O4 |
117.405 |
|
O3 |
N1 |
O4 |
112.911 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
101.403 |
|
O4 |
C5 |
H7 |
110.541 |
|
O4 |
C5 |
H8 |
110.541 |
|
H6 |
C5 |
H7 |
111.616 |
|
H6 |
C5 |
H8 |
111.616 |
|
H7 |
C5 |
H8 |
110.788 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.