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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/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 |
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Maximum atom distance is 5.4226Å
between atoms O3 and H9.
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 |
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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 |
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C6 |
C5 |
H7 |
112.372 |
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C6 |
C5 |
H8 |
112.372 |
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H7 |
C5 |
H8 |
108.850 |
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H9 |
C6 |
H10 |
108.565 |
|
H9 |
C6 |
H11 |
108.565 |
|
H10 |
C6 |
H11 |
108.713 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.