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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
wB97X-D/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1745 |
-0.2852 |
0.0000 |
|
-2.1928 |
-0.0389 |
0.0000 |
| C2 |
-0.6929 |
-0.5719 |
0.0000 |
|
-0.7528 |
-0.4903 |
0.0000 |
| O3 |
0.0000 |
0.6911 |
0.0000 |
|
0.0777 |
0.6867 |
0.0000 |
| C4 |
1.3292 |
0.6347 |
0.0000 |
|
1.3921 |
0.4813 |
0.0000 |
| O5 |
1.9898 |
-0.3637 |
0.0000 |
|
1.9363 |
-0.5851 |
0.0000 |
| H6 |
-2.7270 |
-1.2261 |
0.0000 |
|
-2.8476 |
-0.9118 |
0.0000 |
| H7 |
-2.4618 |
0.2824 |
0.8856 |
|
-2.4144 |
0.5574 |
0.8856 |
| H8 |
-2.4618 |
0.2824 |
-0.8856 |
|
-2.4144 |
0.5574 |
-0.8856 |
| H9 |
-0.3887 |
-1.1386 |
-0.8819 |
|
-0.5143 |
-1.0877 |
-0.8819 |
| H10 |
-0.3887 |
-1.1386 |
0.8819 |
|
-0.5143 |
-1.0877 |
0.8819 |
| H11 |
1.7384 |
1.6534 |
0.0000 |
|
1.9133 |
1.4474 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5091 |
2.3836 |
3.6224 |
4.1651 |
1.0912 |
1.0904 |
1.0904 |
2.1668 |
2.1668 |
4.3668 |
| C2 |
1.5091 |
|
1.4405 |
2.3547 |
2.6908 |
2.1368 |
2.1548 |
2.1548 |
1.0915 |
1.0915 |
3.2959 |
| O3 |
2.3836 |
1.4405 |
|
1.3304 |
2.2521 |
3.3335 |
2.6480 |
2.6480 |
2.0680 |
2.0680 |
1.9870 |
| C4 |
3.6224 |
2.3547 |
1.3304 |
|
1.1972 |
4.4627 |
3.9090 |
3.9090 |
2.6218 |
2.6218 |
1.0978 |
| O5 |
4.1651 |
2.6908 |
2.2521 |
1.1972 |
| 4.7951 |
4.5846 |
4.5846 |
2.6525 |
2.6525 |
2.0326 |
| H6 |
1.0912 |
2.1368 |
3.3335 |
4.4627 |
4.7951 |
| 1.7693 |
1.7693 |
2.5006 |
2.5006 |
5.3134 |
| H7 |
1.0904 |
2.1548 |
2.6480 |
3.9090 |
4.5846 |
1.7693 |
| 1.7712 |
3.0726 |
2.5133 |
4.5062 |
| H8 |
1.0904 |
2.1548 |
2.6480 |
3.9090 |
4.5846 |
1.7693 |
1.7712 |
| 2.5133 |
3.0726 |
4.5062 |
| H9 |
2.1668 |
1.0915 |
2.0680 |
2.6218 |
2.6525 |
2.5006 |
3.0726 |
2.5133 |
| 1.7637 |
3.6191 |
| H10 |
2.1668 |
1.0915 |
2.0680 |
2.6218 |
2.6525 |
2.5006 |
2.5133 |
3.0726 |
1.7637 |
| 3.6191 |
| H11 |
4.3668 |
3.2959 |
1.9870 |
1.0978 |
2.0326 |
5.3134 |
4.5062 |
4.5062 |
3.6191 |
3.6191 |
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Maximum atom distance is 5.3134Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.800 |
|
C2 |
O3 |
C4 |
116.323 |
|
O3 |
C4 |
O5 |
125.920 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
111.851 |
|
C1 |
C2 |
H10 |
111.851 |
|
C2 |
C1 |
H6 |
109.472 |
|
C2 |
C1 |
H7 |
110.950 |
|
C2 |
C1 |
H8 |
110.950 |
|
O3 |
C2 |
H9 |
108.737 |
|
O3 |
C2 |
H10 |
108.737 |
|
O3 |
C4 |
H11 |
109.461 |
|
O5 |
C4 |
H11 |
124.619 |
|
H6 |
C1 |
H7 |
108.388 |
|
H6 |
C1 |
H8 |
108.388 |
|
H7 |
C1 |
H8 |
108.619 |
|
H9 |
C2 |
H10 |
107.787 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.