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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 (Nitric acid, ethyl ester)
1A' C1
1910171554
InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3 INChIKey=IDNUEBSJWINEMI-UHFFFAOYSA-N
PBE1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.1004 |
-0.2948 |
0.0000 |
|
1.1391 |
0.0190 |
0.0000 |
| O2 |
0.0000 |
0.5567 |
0.0000 |
|
-0.1530 |
0.5353 |
0.0000 |
| O3 |
2.1408 |
0.2916 |
0.0000 |
|
1.9783 |
0.8686 |
0.0000 |
| O4 |
0.8848 |
-1.4783 |
0.0000 |
|
1.2569 |
-1.1783 |
0.0000 |
| C5 |
-1.2643 |
-0.1263 |
0.0000 |
|
-1.1809 |
-0.4688 |
0.0000 |
| C6 |
-2.3158 |
0.9545 |
0.0000 |
|
-2.4889 |
0.2814 |
0.0000 |
| H7 |
-1.3281 |
-0.7699 |
0.8909 |
|
-1.0654 |
-1.1052 |
0.8909 |
| H8 |
-1.3281 |
-0.7699 |
-0.8909 |
|
-1.0654 |
-1.1052 |
-0.8909 |
| H9 |
-3.3136 |
0.4921 |
0.0000 |
|
-3.3213 |
-0.4373 |
0.0000 |
| H10 |
-2.2286 |
1.5910 |
0.8921 |
|
-2.5800 |
0.9174 |
0.8921 |
| H11 |
-2.2286 |
1.5910 |
-0.8921 |
|
-2.5800 |
0.9174 |
-0.8921 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.3914 |
1.1942 |
1.2031 |
2.3707 |
3.6375 |
2.6300 |
2.6300 |
4.4837 |
3.9287 |
3.9287 |
| O2 |
1.3914 |
| 2.1572 |
2.2191 |
1.4370 |
2.3497 |
2.0778 |
2.0778 |
3.3143 |
2.6139 |
2.6139 |
| O3 |
1.1942 |
2.1572 |
| 2.1703 |
3.4306 |
4.5056 |
3.7354 |
3.7354 |
5.4581 |
4.6450 |
4.6450 |
| O4 |
1.2031 |
2.2191 |
2.1703 |
| 2.5390 |
4.0202 |
2.4884 |
2.4884 |
4.6378 |
4.4621 |
4.4621 |
| C5 |
2.3707 |
1.4370 |
3.4306 |
2.5390 |
|
1.5079 |
1.1009 |
1.1009 |
2.1406 |
2.1621 |
2.1621 |
| C6 |
3.6375 |
2.3497 |
4.5056 |
4.0202 |
1.5079 |
| 2.1778 |
2.1778 |
1.0997 |
1.0994 |
1.0994 |
| H7 |
2.6300 |
2.0778 |
3.7354 |
2.4884 |
1.1009 |
2.1778 |
| 1.7819 |
2.5157 |
2.5268 |
3.0926 |
| H8 |
2.6300 |
2.0778 |
3.7354 |
2.4884 |
1.1009 |
2.1778 |
1.7819 |
| 2.5157 |
3.0926 |
2.5268 |
| H9 |
4.4837 |
3.3143 |
5.4581 |
4.6378 |
2.1406 |
1.0997 |
2.5157 |
2.5157 |
| 1.7835 |
1.7835 |
| H10 |
3.9287 |
2.6139 |
4.6450 |
4.4621 |
2.1621 |
1.0994 |
2.5268 |
3.0926 |
1.7835 |
| 1.7843 |
| H11 |
3.9287 |
2.6139 |
4.6450 |
4.4621 |
2.1621 |
1.0994 |
3.0926 |
2.5268 |
1.7835 |
1.7843 |
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Maximum atom distance is 5.4581Å
between atoms O3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
C5 |
113.888 |
|
O2 |
N1 |
O3 |
112.863 |
|
O2 |
N1 |
O4 |
117.406 |
|
O2 |
C5 |
C6 |
105.835 |
|
O3 |
N1 |
O4 |
129.731 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C5 |
H7 |
109.197 |
|
O2 |
C5 |
H8 |
109.197 |
|
C5 |
C6 |
H9 |
109.354 |
|
C5 |
C6 |
H10 |
111.079 |
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C5 |
C6 |
H11 |
111.079 |
|
C6 |
C5 |
H7 |
112.247 |
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C6 |
C5 |
H8 |
112.247 |
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H7 |
C5 |
H8 |
108.047 |
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H9 |
C6 |
H10 |
108.384 |
|
H9 |
C6 |
H11 |
108.384 |
|
H10 |
C6 |
H11 |
108.480 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.