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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
B3PW91/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6191 |
0.0000 |
|
0.6173 |
0.0474 |
0.0000 |
| O2 |
-1.1999 |
0.5564 |
0.0000 |
|
0.6466 |
-1.1538 |
0.0000 |
| O3 |
0.7178 |
1.5717 |
0.0000 |
|
1.5121 |
0.8360 |
0.0000 |
| O4 |
0.7077 |
-0.5954 |
0.0000 |
|
-0.6479 |
0.6600 |
0.0000 |
| C5 |
-0.1396 |
-1.7448 |
0.0000 |
|
-1.7290 |
-0.2727 |
0.0000 |
| H6 |
0.5603 |
-2.5777 |
0.0000 |
|
-2.6130 |
0.3614 |
0.0000 |
| H7 |
-0.7640 |
-1.7738 |
0.8920 |
|
-1.7101 |
-0.8975 |
0.8920 |
| H8 |
-0.7640 |
-1.7738 |
-0.8920 |
|
-1.7101 |
-0.8975 |
-0.8920 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2015 |
1.1928 |
1.4057 |
2.3680 |
3.2455 |
2.6656 |
2.6656 |
| O2 |
1.2015 |
| 2.1699 |
2.2283 |
2.5337 |
3.5945 |
2.5328 |
2.5328 |
| O3 |
1.1928 |
2.1699 |
| 2.1671 |
3.4255 |
4.1523 |
3.7661 |
3.7661 |
| O4 |
1.4057 |
2.2283 |
2.1671 |
|
1.4279 |
1.9877 |
2.0857 |
2.0857 |
| C5 |
2.3680 |
2.5337 |
3.4255 |
1.4279 |
|
1.0879 |
1.0893 |
1.0893 |
| H6 |
3.2455 |
3.5945 |
4.1523 |
1.9877 |
1.0879 |
| 1.7877 |
1.7877 |
| H7 |
2.6656 |
2.5328 |
3.7661 |
2.0857 |
1.0893 |
1.7877 |
| 1.7840 |
| H8 |
2.6656 |
2.5328 |
3.7661 |
2.0857 |
1.0893 |
1.7877 |
1.7840 |
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Maximum atom distance is 4.1523Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
113.376 |
|
O2 |
N1 |
O3 |
129.993 |
|
O2 |
N1 |
O4 |
117.236 |
|
O3 |
N1 |
O4 |
112.771 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
103.564 |
|
O4 |
C5 |
H7 |
111.198 |
|
O4 |
C5 |
H8 |
111.198 |
|
H6 |
C5 |
H7 |
110.391 |
|
H6 |
C5 |
H8 |
110.391 |
|
H7 |
C5 |
H8 |
109.953 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.