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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
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6406 |
0.0000 |
|
0.6386 |
0.0507 |
0.0000 |
| O2 |
-1.2153 |
0.5783 |
0.0000 |
|
0.6727 |
-1.1657 |
0.0000 |
| O3 |
0.7506 |
1.5871 |
0.0000 |
|
1.5226 |
0.8739 |
0.0000 |
| O4 |
0.7257 |
-0.6351 |
0.0000 |
|
-0.6905 |
0.6731 |
0.0000 |
| C5 |
-0.1654 |
-1.7581 |
0.0000 |
|
-1.7395 |
-0.3041 |
0.0000 |
| H6 |
0.5173 |
-2.6286 |
0.0000 |
|
-2.6613 |
0.3076 |
0.0000 |
| H7 |
-0.8060 |
-1.7746 |
0.9053 |
|
-1.7052 |
-0.9439 |
0.9053 |
| H8 |
-0.8060 |
-1.7746 |
-0.9053 |
|
-1.7052 |
-0.9439 |
-0.9053 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
| N1 |
|
1.2169 |
1.2080 |
1.4676 |
2.4044 |
3.3098 |
2.7022 |
2.7022 |
| O2 |
1.2169 |
| 2.2096 |
2.2890 |
2.5615 |
3.6450 |
2.5541 |
2.5541 |
| O3 |
1.2080 |
2.2096 |
| 2.2222 |
3.4683 |
4.2221 |
3.8135 |
3.8135 |
| O4 |
1.4676 |
2.2890 |
2.2222 |
|
1.4337 |
2.0044 |
2.1128 |
2.1128 |
| C5 |
2.4044 |
2.5615 |
3.4683 |
1.4337 |
|
1.1062 |
1.1091 |
1.1091 |
| H6 |
3.3098 |
3.6450 |
4.2221 |
2.0044 |
1.1062 |
| 1.8166 |
1.8166 |
| H7 |
2.7022 |
2.5541 |
3.8135 |
2.1128 |
1.1091 |
1.8166 |
| 1.8106 |
| H8 |
2.7022 |
2.5541 |
3.8135 |
2.1128 |
1.1091 |
1.8166 |
1.8106 |
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Maximum atom distance is 4.2221Å
between atoms O3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O4 |
C5 |
111.937 |
|
O2 |
N1 |
O3 |
131.348 |
|
O2 |
N1 |
O4 |
116.701 |
|
O3 |
N1 |
O4 |
111.951 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C5 |
H6 |
103.459 |
|
O4 |
C5 |
H7 |
111.750 |
|
O4 |
C5 |
H8 |
111.750 |
|
H6 |
C5 |
H7 |
110.169 |
|
H6 |
C5 |
H8 |
110.169 |
|
H7 |
C5 |
H8 |
109.421 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.