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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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.1133 -0.3108 0.0000   -1.1549 -0.0464 0.0000
O2 0.0000 0.5692 0.0000   0.1749 -0.5417 0.0000
O3 2.1910 0.2759 0.0000   -2.0002 -0.9359 0.0000
O4 0.8890 -1.5259 0.0000   -1.3149 1.1788 0.0000
C5 -1.2973 -0.1194 0.0000   1.1978 0.5123 0.0000
C6 -2.3462 1.0040 0.0000   2.5412 -0.2343 0.0000
H7 -1.3641 -0.7553 0.8970   1.0659 1.1379 0.8970
H8 -1.3641 -0.7553 -0.8970   1.0659 1.1379 -0.8970
H9 -3.3530 0.5514 0.0000   3.3602 0.5058 0.0000
H10 -2.2455 1.6369 0.8967   2.6399 -0.8676 0.8967
H11 -2.2455 1.6369 -0.8967   2.6399 -0.8676 -0.8967
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 C6 H7 H8 H9 H10 H11
N1 1.4191 1.2270 1.2356 2.4181 3.7009 2.6720 2.6720 4.5488 3.9849 3.9849
O2 1.4191 2.2105 2.2759 1.4687 2.3862 2.1022 2.1022 3.3531 2.6432 2.6432
O3 1.2270 2.2105 2.2230 3.5106 4.5952 3.8087 3.8087 5.5508 4.7264 4.7264
O4 1.2356 2.2759 2.2230 2.5996 4.1069 2.5446 2.5446 4.7233 4.5423 4.5423
C5 2.4181 1.4687 3.5106 2.5996 1.5370 1.1015 1.1015 2.1624 2.1881 2.1881
C6 3.7009 2.3862 4.5952 4.1069 1.5370 2.2055 2.2055 1.1039 1.1021 1.1021
H7 2.6720 2.1022 3.8087 2.5446 1.1015 2.2055 1.7939 2.5432 2.5494 3.1171
H8 2.6720 2.1022 3.8087 2.5446 1.1015 2.2055 1.7939 2.5432 3.1171 2.5494
H9 4.5488 3.3531 5.5508 4.7233 2.1624 1.1039 2.5432 2.5432 1.7913 1.7913
H10 3.9849 2.6432 4.7264 4.5423 2.1881 1.1021 2.5494 3.1171 1.7913 1.7933
H11 3.9849 2.6432 4.7264 4.5423 2.1881 1.1021 3.1171 2.5494 1.7913 1.7933
Maximum atom distance is 5.5508Å 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 113.716 O2 N1 O3 113.110
O2 N1 O4 117.867 O2 C5 C6 105.080
O3 N1 O4 129.023
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C5 H7 108.919 O2 C5 H8 108.919
C5 C6 H9 108.832 C5 C6 H10 110.938
C5 C6 H11 110.938 C6 C5 H7 112.366
C6 C5 H8 112.366 H7 C5 H8 109.036
H9 C6 H10 108.590 H9 C6 H11 108.590
H10 C6 H11 108.891

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