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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
MP3=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6123 |
0.0000 |
|
0.6103 |
0.0500 |
0.0000 |
| O2 |
-1.2105 |
0.5810 |
0.0000 |
|
0.6779 |
-1.1591 |
0.0000 |
| O3 |
0.7534 |
1.5530 |
0.0000 |
|
1.4863 |
0.8776 |
0.0000 |
| O4 |
0.6712 |
-0.5686 |
0.0000 |
|
-0.6215 |
0.6225 |
0.0000 |
| C5 |
-0.1333 |
-1.7671 |
0.0000 |
|
-1.7504 |
-0.2770 |
0.0000 |
| H6 |
0.5955 |
-2.5731 |
0.0000 |
|
-2.6131 |
0.3835 |
0.0000 |
| H7 |
-0.7539 |
-1.8166 |
0.8910 |
|
-1.7490 |
-0.8996 |
0.8910 |
| H8 |
-0.7539 |
-1.8166 |
-0.8910 |
|
-1.7490 |
-0.8996 |
-0.8910 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2109 |
1.2051 |
1.3584 |
2.3832 |
3.2406 |
2.6948 |
2.6948 |
| O2 |
1.2109 |
| 2.1913 |
2.2051 |
2.5835 |
3.6346 |
2.5983 |
2.5983 |
| O3 |
1.2051 |
2.1913 |
| 2.1232 |
3.4365 |
4.1291 |
3.7973 |
3.7973 |
| O4 |
1.3584 |
2.2051 |
2.1232 |
|
1.4434 |
2.0059 |
2.0933 |
2.0933 |
| C5 |
2.3832 |
2.5835 |
3.4365 |
1.4434 |
|
1.0866 |
1.0870 |
1.0870 |
| H6 |
3.2406 |
3.6346 |
4.1291 |
2.0059 |
1.0866 |
| 1.7852 |
1.7852 |
| H7 |
2.6948 |
2.5983 |
3.7973 |
2.0933 |
1.0870 |
1.7852 |
| 1.7820 |
| H8 |
2.6948 |
2.5983 |
3.7973 |
2.0933 |
1.0870 |
1.7852 |
1.7820 |
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Maximum atom distance is 4.1291Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
116.520 |
|
O2 |
N1 |
O3 |
130.174 |
|
O2 |
N1 |
O4 |
118.127 |
|
O3 |
N1 |
O4 |
111.699 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
104.012 |
|
O4 |
C5 |
H7 |
110.853 |
|
O4 |
C5 |
H8 |
110.853 |
|
H6 |
C5 |
H7 |
110.436 |
|
H6 |
C5 |
H8 |
110.436 |
|
H7 |
C5 |
H8 |
110.115 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.