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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.0868 -0.2758 0.0000   -1.1170 -0.0974 0.0000
O2 0.0000 0.5328 0.0000   0.1754 -0.5031 0.0000
O3 2.1220 0.3177 0.0000   -1.8990 -0.9986 0.0000
O4 0.9043 -1.4634 0.0000   -1.3357 1.0841 0.0000
C5 -1.2682 -0.1514 0.0000   1.1476 0.5605 0.0000
C6 -2.3058 0.9439 0.0000   2.4880 -0.1321 0.0000
H7 -1.3307 -0.7791 0.8820   0.9999 1.1738 0.8820
H8 -1.3307 -0.7791 -0.8820   0.9999 1.1738 -0.8820
H9 -3.2977 0.4986 0.0000   3.2780 0.6150 0.0000
H10 -2.2075 1.5690 0.8825   2.6010 -0.7548 0.8825
H11 -2.2075 1.5690 -0.8825   2.6010 -0.7548 -0.8825
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 C6 H7 H8 H9 H10 H11
N1 1.3546 1.1932 1.2015 2.3583 3.6052 2.6221 2.6221 4.4523 3.8775 3.8775
O2 1.3546 2.1328 2.1915 1.4410 2.3422 2.0663 2.0663 3.2979 2.5934 2.5934
O3 1.1932 2.1328 2.1575 3.4224 4.4718 3.7285 3.7285 5.4226 4.5923 4.5923
O4 1.2015 2.1915 2.1575 2.5379 4.0125 2.4983 2.4983 4.6375 4.4337 4.4337
C5 2.3583 1.4410 3.4224 2.5379 1.5088 1.0844 1.0844 2.1310 2.1497 2.1497
C6 3.6052 2.3422 4.4718 4.0125 1.5088 2.1674 2.1674 1.0872 1.0860 1.0860
H7 2.6221 2.0663 3.7285 2.4983 1.0844 2.1674 1.7640 2.5059 2.5066 3.0653
H8 2.6221 2.0663 3.7285 2.4983 1.0844 2.1674 1.7640 2.5059 3.0653 2.5066
H9 4.4523 3.2979 5.4226 4.6375 2.1310 1.0872 2.5059 2.5059 1.7644 1.7644
H10 3.8775 2.5934 4.5923 4.4337 2.1497 1.0860 2.5066 3.0653 1.7644 1.7650
H11 3.8775 2.5934 4.5923 4.4337 2.1497 1.0860 3.0653 2.5066 1.7644 1.7650
Maximum atom distance is 5.4226Å 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 115.002 O2 N1 O3 113.523
O2 N1 O4 117.914 O2 C5 C6 105.104
O3 N1 O4 128.563
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C5 H7 109.002 O2 C5 H8 109.002
C5 C6 H9 109.274 C5 C6 H10 110.832
C5 C6 H11 110.832 C6 C5 H7 112.372
C6 C5 H8 112.372 H7 C5 H8 108.850
H9 C6 H10 108.565 H9 C6 H11 108.565
H10 C6 H11 108.713

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