|
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 HCOOC2H5 (Ethyl formate)
1A' CS trans
1910171554
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 INChIKey=WBJINCZRORDGAQ-UHFFFAOYSA-N
CCD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1781 |
-0.2629 |
0.0000 |
|
-2.1934 |
-0.0477 |
0.0000 |
| C2 |
-0.6875 |
-0.5609 |
0.0000 |
|
-0.7393 |
-0.4906 |
0.0000 |
| O3 |
0.0000 |
0.7064 |
0.0000 |
|
0.0694 |
0.7030 |
0.0000 |
| C4 |
1.3393 |
0.6178 |
0.0000 |
|
1.3935 |
0.4833 |
0.0000 |
| O5 |
1.9776 |
-0.4010 |
0.0000 |
|
1.9287 |
-0.5933 |
0.0000 |
| H6 |
-2.7502 |
-1.2070 |
0.0000 |
|
-2.8554 |
-0.9310 |
0.0000 |
| H7 |
-2.4579 |
0.3181 |
0.8953 |
|
-2.4148 |
0.5580 |
0.8953 |
| H8 |
-2.4579 |
0.3181 |
-0.8953 |
|
-2.4148 |
0.5580 |
-0.8953 |
| H9 |
-0.3839 |
-1.1383 |
-0.8909 |
|
-0.4939 |
-1.0951 |
-0.8909 |
| H10 |
-0.3839 |
-1.1383 |
0.8909 |
|
-0.4939 |
-1.0951 |
0.8909 |
| H11 |
1.7710 |
1.6398 |
0.0000 |
|
1.9234 |
1.4580 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5200 |
2.3841 |
3.6260 |
4.1580 |
1.1039 |
1.1033 |
1.1033 |
2.1861 |
2.1861 |
4.3835 |
| C2 |
1.5200 |
|
1.4418 |
2.3447 |
2.6699 |
2.1615 |
2.1699 |
2.1699 |
1.1042 |
1.1042 |
3.2996 |
| O3 |
2.3841 |
1.4418 |
|
1.3423 |
2.2665 |
3.3503 |
2.6446 |
2.6446 |
2.0842 |
2.0842 |
2.0019 |
| C4 |
3.6260 |
2.3447 |
1.3423 |
|
1.2022 |
4.4782 |
3.9129 |
3.9129 |
2.6167 |
2.6167 |
1.1094 |
| O5 |
4.1580 |
2.6699 |
2.2665 |
1.2022 |
| 4.7960 |
4.5818 |
4.5818 |
2.6295 |
2.6295 |
2.0512 |
| H6 |
1.1039 |
2.1615 |
3.3503 |
4.4782 |
4.7960 |
| 1.7924 |
1.7924 |
2.5293 |
2.5293 |
5.3427 |
| H7 |
1.1033 |
2.1699 |
2.6446 |
3.9129 |
4.5818 |
1.7924 |
| 1.7905 |
3.1005 |
2.5343 |
4.5202 |
| H8 |
1.1033 |
2.1699 |
2.6446 |
3.9129 |
4.5818 |
1.7924 |
1.7905 |
| 2.5343 |
3.1005 |
4.5202 |
| H9 |
2.1861 |
1.1042 |
2.0842 |
2.6167 |
2.6295 |
2.5293 |
3.1005 |
2.5343 |
| 1.7818 |
3.6270 |
| H10 |
2.1861 |
1.1042 |
2.0842 |
2.6167 |
2.6295 |
2.5293 |
2.5343 |
3.1005 |
1.7818 |
| 3.6270 |
| H11 |
4.3835 |
3.2996 |
2.0019 |
1.1094 |
2.0512 |
5.3427 |
4.5202 |
4.5202 |
3.6270 |
3.6270 |
|
Maximum atom distance is 5.3427Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.178 |
|
C2 |
O3 |
C4 |
114.696 |
|
O3 |
C4 |
O5 |
125.853 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
111.846 |
|
C1 |
C2 |
H10 |
111.846 |
|
C2 |
C1 |
H6 |
109.912 |
|
C2 |
C1 |
H7 |
110.605 |
|
C2 |
C1 |
H8 |
110.605 |
|
O3 |
C2 |
H9 |
109.179 |
|
O3 |
C2 |
H10 |
109.179 |
|
O3 |
C4 |
H11 |
109.109 |
|
O5 |
C4 |
H11 |
125.038 |
|
H6 |
C1 |
H7 |
108.597 |
|
H6 |
C1 |
H8 |
108.597 |
|
H7 |
C1 |
H8 |
108.467 |
|
H9 |
C2 |
H10 |
107.571 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.