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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HCOOC2H5 (Ethyl formate)
1A' CS trans
1910171554
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 INChIKey=WBJINCZRORDGAQ-UHFFFAOYSA-N
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1733 |
-0.2758 |
0.0000 |
|
-2.1903 |
-0.0443 |
0.0000 |
| C2 |
-0.6898 |
-0.5647 |
0.0000 |
|
-0.7457 |
-0.4886 |
0.0000 |
| O3 |
0.0000 |
0.6986 |
0.0000 |
|
0.0739 |
0.6947 |
0.0000 |
| C4 |
1.3330 |
0.6277 |
0.0000 |
|
1.3919 |
0.4831 |
0.0000 |
| O5 |
1.9812 |
-0.3834 |
0.0000 |
|
1.9295 |
-0.5908 |
0.0000 |
| H6 |
-2.7358 |
-1.2208 |
0.0000 |
|
-2.8496 |
-0.9245 |
0.0000 |
| H7 |
-2.4606 |
0.2994 |
0.8922 |
|
-2.4151 |
0.5580 |
0.8922 |
| H8 |
-2.4606 |
0.2994 |
-0.8922 |
|
-2.4151 |
0.5580 |
-0.8922 |
| H9 |
-0.3809 |
-1.1384 |
-0.8875 |
|
-0.4992 |
-1.0917 |
-0.8875 |
| H10 |
-0.3809 |
-1.1384 |
0.8875 |
|
-0.4992 |
-1.0917 |
0.8875 |
| H11 |
1.7496 |
1.6541 |
0.0000 |
|
1.9147 |
1.4597 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5114 |
2.3817 |
3.6208 |
4.1559 |
1.0997 |
1.0997 |
1.0997 |
2.1781 |
2.1781 |
4.3719 |
| C2 |
1.5114 |
|
1.4394 |
2.3481 |
2.6771 |
2.1487 |
2.1630 |
2.1630 |
1.1010 |
1.1010 |
3.2975 |
| O3 |
2.3817 |
1.4394 |
|
1.3349 |
2.2574 |
3.3420 |
2.6476 |
2.6476 |
2.0754 |
2.0754 |
1.9935 |
| C4 |
3.6208 |
2.3481 |
1.3349 |
|
1.2010 |
4.4690 |
3.9109 |
3.9109 |
2.6161 |
2.6161 |
1.1077 |
| O5 |
4.1559 |
2.6771 |
2.2574 |
1.2010 |
| 4.7908 |
4.5817 |
4.5817 |
2.6339 |
2.6339 |
2.0506 |
| H6 |
1.0997 |
2.1487 |
3.3420 |
4.4690 |
4.7908 |
| 1.7839 |
1.7839 |
2.5180 |
2.5180 |
5.3276 |
| H7 |
1.0997 |
2.1630 |
2.6476 |
3.9109 |
4.5817 |
1.7839 |
| 1.7843 |
3.0918 |
2.5283 |
4.5119 |
| H8 |
1.0997 |
2.1630 |
2.6476 |
3.9109 |
4.5817 |
1.7839 |
1.7843 |
| 2.5283 |
3.0918 |
4.5119 |
| H9 |
2.1781 |
1.1010 |
2.0754 |
2.6161 |
2.6339 |
2.5180 |
3.0918 |
2.5283 |
| 1.7750 |
3.6228 |
| H10 |
2.1781 |
1.1010 |
2.0754 |
2.6161 |
2.6339 |
2.5180 |
2.5283 |
3.0918 |
1.7750 |
| 3.6228 |
| H11 |
4.3719 |
3.2975 |
1.9935 |
1.1077 |
2.0506 |
5.3276 |
4.5119 |
4.5119 |
3.6228 |
3.6228 |
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Maximum atom distance is 5.3276Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.615 |
|
C2 |
O3 |
C4 |
115.590 |
|
O3 |
C4 |
O5 |
125.709 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.022 |
|
C1 |
C2 |
H10 |
112.022 |
|
C2 |
C1 |
H6 |
109.747 |
|
C2 |
C1 |
H7 |
110.882 |
|
C2 |
C1 |
H8 |
110.882 |
|
O3 |
C2 |
H9 |
108.837 |
|
O3 |
C2 |
H10 |
108.837 |
|
O3 |
C4 |
H11 |
109.043 |
|
O5 |
C4 |
H11 |
125.247 |
|
H6 |
C1 |
H7 |
108.406 |
|
H6 |
C1 |
H8 |
108.406 |
|
H7 |
C1 |
H8 |
108.443 |
|
H9 |
C2 |
H10 |
107.436 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.