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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 HCOOC2H5 (Ethyl formate)
1A' CS trans
1910171554
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 INChIKey=WBJINCZRORDGAQ-UHFFFAOYSA-N
CID/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1639 |
-0.2771 |
0.0000 |
|
2.1813 |
0.0338 |
0.0000 |
| C2 |
-0.6836 |
-0.5692 |
0.0000 |
|
0.7429 |
0.4894 |
0.0000 |
| O3 |
0.0000 |
0.6868 |
0.0000 |
|
-0.0767 |
-0.6825 |
0.0000 |
| C4 |
1.3219 |
0.6269 |
0.0000 |
|
-1.3836 |
-0.4754 |
0.0000 |
| O5 |
1.9741 |
-0.3660 |
0.0000 |
|
-1.9209 |
0.5841 |
0.0000 |
| H6 |
-2.7268 |
-1.2074 |
0.0000 |
|
2.8446 |
0.8954 |
0.0000 |
| H7 |
-2.4432 |
0.2936 |
0.8812 |
|
2.3951 |
-0.5646 |
0.8812 |
| H8 |
-2.4432 |
0.2936 |
-0.8812 |
|
2.3951 |
-0.5646 |
-0.8812 |
| H9 |
-0.3806 |
-1.1333 |
-0.8775 |
|
0.5048 |
1.0837 |
-0.8775 |
| H10 |
-0.3806 |
-1.1333 |
0.8775 |
|
0.5048 |
1.0837 |
0.8775 |
| H11 |
1.7356 |
1.6371 |
0.0000 |
|
-1.9075 |
-1.4331 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5088 |
2.3689 |
3.6011 |
4.1390 |
1.0874 |
1.0863 |
1.0863 |
2.1641 |
2.1641 |
4.3440 |
| C2 |
1.5088 |
|
1.4300 |
2.3351 |
2.6655 |
2.1405 |
2.1487 |
2.1487 |
1.0863 |
1.0863 |
3.2742 |
| O3 |
2.3689 |
1.4300 |
|
1.3232 |
2.2373 |
3.3201 |
2.6268 |
2.6268 |
2.0561 |
2.0561 |
1.9788 |
| C4 |
3.6011 |
2.3351 |
1.3232 |
|
1.1879 |
4.4448 |
3.8811 |
3.8811 |
2.6013 |
2.6013 |
1.0917 |
| O5 |
4.1390 |
2.6655 |
2.2373 |
1.1879 |
| 4.7756 |
4.5524 |
4.5524 |
2.6275 |
2.6275 |
2.0172 |
| H6 |
1.0874 |
2.1405 |
3.3201 |
4.4448 |
4.7756 |
| 1.7635 |
1.7635 |
2.5060 |
2.5060 |
5.2919 |
| H7 |
1.0863 |
2.1487 |
2.6268 |
3.8811 |
4.5524 |
1.7635 |
| 1.7623 |
3.0632 |
2.5080 |
4.4770 |
| H8 |
1.0863 |
2.1487 |
2.6268 |
3.8811 |
4.5524 |
1.7635 |
1.7623 |
| 2.5080 |
3.0632 |
4.4770 |
| H9 |
2.1641 |
1.0863 |
2.0561 |
2.6013 |
2.6275 |
2.5060 |
3.0632 |
2.5080 |
| 1.7551 |
3.5949 |
| H10 |
2.1641 |
1.0863 |
2.0561 |
2.6013 |
2.6275 |
2.5060 |
2.5080 |
3.0632 |
1.7551 |
| 3.5949 |
| H11 |
4.3440 |
3.2742 |
1.9788 |
1.0917 |
2.0172 |
5.2919 |
4.4770 |
4.4770 |
3.5949 |
3.5949 |
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Maximum atom distance is 5.2919Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.395 |
|
C2 |
O3 |
C4 |
115.965 |
|
O3 |
C4 |
O5 |
125.898 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
111.976 |
|
C1 |
C2 |
H10 |
111.976 |
|
C2 |
C1 |
H6 |
110.011 |
|
C2 |
C1 |
H7 |
110.728 |
|
C2 |
C1 |
H8 |
110.728 |
|
O3 |
C2 |
H9 |
108.825 |
|
O3 |
C2 |
H10 |
108.825 |
|
O3 |
C4 |
H11 |
109.678 |
|
O5 |
C4 |
H11 |
124.424 |
|
H6 |
C1 |
H7 |
108.445 |
|
H6 |
C1 |
H8 |
108.445 |
|
H7 |
C1 |
H8 |
108.413 |
|
H9 |
C2 |
H10 |
107.768 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.