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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6211 |
0.0000 |
|
0.6190 |
0.0511 |
0.0000 |
| O2 |
-1.2069 |
0.5584 |
0.0000 |
|
0.6559 |
-1.1569 |
0.0000 |
| O3 |
0.7230 |
1.5785 |
0.0000 |
|
1.5136 |
0.8505 |
0.0000 |
| O4 |
0.7120 |
-0.5991 |
0.0000 |
|
-0.6557 |
0.6602 |
0.0000 |
| C5 |
-0.1413 |
-1.7513 |
0.0000 |
|
-1.7337 |
-0.2850 |
0.0000 |
| H6 |
0.5604 |
-2.5865 |
0.0000 |
|
-2.6238 |
0.3455 |
0.0000 |
| H7 |
-0.7684 |
-1.7775 |
0.8936 |
|
-1.7082 |
-0.9121 |
0.8936 |
| H8 |
-0.7684 |
-1.7775 |
-0.8936 |
|
-1.7082 |
-0.9121 |
-0.8936 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2085 |
1.1997 |
1.4127 |
2.3766 |
3.2561 |
2.6725 |
2.6725 |
| O2 |
1.2085 |
| 2.1829 |
2.2410 |
2.5437 |
3.6074 |
2.5392 |
2.5392 |
| O3 |
1.1997 |
2.1829 |
| 2.1776 |
3.4401 |
4.1681 |
3.7796 |
3.7796 |
| O4 |
1.4127 |
2.2410 |
2.1776 |
|
1.4337 |
1.9931 |
2.0925 |
2.0925 |
| C5 |
2.3766 |
2.5437 |
3.4401 |
1.4337 |
|
1.0908 |
1.0920 |
1.0920 |
| H6 |
3.2561 |
3.6074 |
4.1681 |
1.9931 |
1.0908 |
| 1.7940 |
1.7940 |
| H7 |
2.6725 |
2.5392 |
3.7796 |
2.0925 |
1.0920 |
1.7940 |
| 1.7872 |
| H8 |
2.6725 |
2.5392 |
3.7796 |
2.0925 |
1.0920 |
1.7940 |
1.7872 |
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Maximum atom distance is 4.1681Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
114.675 |
|
O2 |
N1 |
O3 |
129.235 |
|
O2 |
N1 |
O4 |
117.505 |
|
O3 |
N1 |
O4 |
113.260 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
103.628 |
|
O4 |
C5 |
H7 |
110.853 |
|
O4 |
C5 |
H8 |
110.853 |
|
H6 |
C5 |
H7 |
110.735 |
|
H6 |
C5 |
H8 |
110.735 |
|
H7 |
C5 |
H8 |
109.906 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.