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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
wB97X-D/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6156 |
0.0000 |
|
0.6141 |
-0.0429 |
0.0000 |
| O2 |
-1.2039 |
0.5950 |
0.0000 |
|
0.5097 |
-1.2425 |
0.0000 |
| O3 |
0.7570 |
1.5444 |
0.0000 |
|
1.5934 |
0.6475 |
0.0000 |
| O4 |
0.6622 |
-0.5716 |
0.0000 |
|
-0.5241 |
0.7005 |
0.0000 |
| C5 |
-0.1344 |
-1.7710 |
0.0000 |
|
-1.7761 |
-0.0107 |
0.0000 |
| H6 |
0.5933 |
-2.5754 |
0.0000 |
|
-2.5278 |
0.7713 |
0.0000 |
| H7 |
-0.7544 |
-1.8252 |
0.8898 |
|
-1.8733 |
-0.6254 |
0.8898 |
| H8 |
-0.7544 |
-1.8252 |
-0.8898 |
|
-1.8733 |
-0.6254 |
-0.8898 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2041 |
1.1982 |
1.3594 |
2.3904 |
3.2457 |
2.7053 |
2.7053 |
| O2 |
1.2041 |
| 2.1786 |
2.2008 |
2.5965 |
3.6444 |
2.6175 |
2.6175 |
| O3 |
1.1982 |
2.1786 |
| 2.1182 |
3.4332 |
4.1231 |
3.7987 |
3.7987 |
| O4 |
1.3594 |
2.2008 |
2.1182 |
|
1.4399 |
2.0050 |
2.0905 |
2.0905 |
| C5 |
2.3904 |
2.5965 |
3.4332 |
1.4399 |
|
1.0847 |
1.0859 |
1.0859 |
| H6 |
3.2457 |
3.6444 |
4.1231 |
2.0050 |
1.0847 |
| 1.7807 |
1.7807 |
| H7 |
2.7053 |
2.6175 |
3.7987 |
2.0905 |
1.0859 |
1.7807 |
| 1.7797 |
| H8 |
2.7053 |
2.6175 |
3.7987 |
2.0905 |
1.0859 |
1.7807 |
1.7797 |
|
Maximum atom distance is 4.1231Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
117.253 |
|
O2 |
N1 |
O3 |
130.158 |
|
O2 |
N1 |
O4 |
118.173 |
|
O3 |
N1 |
O4 |
111.669 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
104.270 |
|
O4 |
C5 |
H7 |
110.945 |
|
O4 |
C5 |
H8 |
110.945 |
|
H6 |
C5 |
H7 |
110.244 |
|
H6 |
C5 |
H8 |
110.244 |
|
H7 |
C5 |
H8 |
110.065 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.