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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 C2H5NO3 (Nitric acid, ethyl ester)
1A' C1
1910171554
InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3 INChIKey=IDNUEBSJWINEMI-UHFFFAOYSA-N
CID/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.1149 |
-0.3083 |
0.0000 |
|
-1.1567 |
0.0025 |
0.0000 |
| O2 |
0.0000 |
0.6033 |
0.0000 |
|
0.1595 |
-0.5819 |
0.0000 |
| O3 |
2.2207 |
0.2518 |
0.0000 |
|
-2.0750 |
-0.8300 |
0.0000 |
| O4 |
0.8450 |
-1.5314 |
0.0000 |
|
-1.2198 |
1.2535 |
0.0000 |
| C5 |
-1.2976 |
-0.1197 |
0.0000 |
|
1.2197 |
0.4586 |
0.0000 |
| C6 |
-2.3405 |
0.9964 |
0.0000 |
|
2.5207 |
-0.3421 |
0.0000 |
| H7 |
-1.3566 |
-0.7442 |
0.8853 |
|
1.1116 |
1.0764 |
0.8853 |
| H8 |
-1.3566 |
-0.7442 |
-0.8853 |
|
1.1116 |
1.0764 |
-0.8853 |
| H9 |
-3.3390 |
0.5598 |
0.0000 |
|
3.3682 |
0.3431 |
0.0000 |
| H10 |
-2.2243 |
1.6183 |
0.8852 |
|
2.5731 |
-0.9725 |
0.8852 |
| H11 |
-2.2243 |
1.6183 |
-0.8852 |
|
2.5731 |
-0.9725 |
-0.8852 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4401 |
1.2395 |
1.2526 |
2.4198 |
3.6935 |
2.6612 |
2.6612 |
4.5377 |
3.9554 |
3.9554 |
| O2 |
1.4401 |
| 2.2483 |
2.2959 |
1.4854 |
2.3733 |
2.1071 |
2.1071 |
3.3393 |
2.6003 |
2.6003 |
| O3 |
1.2395 |
2.2483 |
| 2.2522 |
3.5378 |
4.6215 |
3.8174 |
3.8174 |
5.5682 |
4.7338 |
4.7338 |
| O4 |
1.2526 |
2.2959 |
2.2522 |
| 2.5658 |
4.0666 |
2.5001 |
2.5001 |
4.6775 |
4.4861 |
4.4861 |
| C5 |
2.4198 |
1.4854 |
3.5378 |
2.5658 |
|
1.5276 |
1.0850 |
1.0850 |
2.1516 |
2.1594 |
2.1594 |
| C6 |
3.6935 |
2.3733 |
4.6215 |
4.0666 |
1.5276 |
| 2.1866 |
2.1866 |
1.0898 |
1.0880 |
1.0880 |
| H7 |
2.6612 |
2.1071 |
3.8174 |
2.5001 |
1.0850 |
2.1866 |
| 1.7705 |
2.5325 |
2.5168 |
3.0771 |
| H8 |
2.6612 |
2.1071 |
3.8174 |
2.5001 |
1.0850 |
2.1866 |
1.7705 |
| 2.5325 |
3.0771 |
2.5168 |
| H9 |
4.5377 |
3.3393 |
5.5682 |
4.6775 |
2.1516 |
1.0898 |
2.5325 |
2.5325 |
| 1.7738 |
1.7738 |
| H10 |
3.9554 |
2.6003 |
4.7338 |
4.4861 |
2.1594 |
1.0880 |
2.5168 |
3.0771 |
1.7738 |
| 1.7703 |
| H11 |
3.9554 |
2.6003 |
4.7338 |
4.4861 |
2.1594 |
1.0880 |
3.0771 |
2.5168 |
1.7738 |
1.7703 |
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Maximum atom distance is 5.5682Å
between atoms O3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
C5 |
111.600 |
|
O2 |
N1 |
O3 |
113.868 |
|
O2 |
N1 |
O4 |
116.828 |
|
O2 |
C5 |
C6 |
103.929 |
|
O3 |
N1 |
O4 |
129.303 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C5 |
H7 |
109.131 |
|
O2 |
C5 |
H8 |
109.131 |
|
C5 |
C6 |
H9 |
109.437 |
|
C5 |
C6 |
H10 |
110.166 |
|
C5 |
C6 |
H11 |
110.166 |
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C6 |
C5 |
H7 |
112.543 |
|
C6 |
C5 |
H8 |
112.543 |
|
H7 |
C5 |
H8 |
109.360 |
|
H9 |
C6 |
H10 |
109.075 |
|
H9 |
C6 |
H11 |
109.075 |
|
H10 |
C6 |
H11 |
108.896 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.