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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
Maximum atom distance is 5.5682Å between atoms O3 and H9.
picture of Nitric acid, ethyl ester
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
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 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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.