|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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.
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.