|
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/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.1735 |
-0.2737 |
0.0000 |
|
2.1901 |
0.0498 |
0.0000 |
C2 |
-0.6895 |
-0.5655 |
0.0000 |
|
0.7437 |
0.4919 |
0.0000 |
O3 |
0.0000 |
0.6984 |
0.0000 |
|
-0.0715 |
-0.6947 |
0.0000 |
C4 |
1.3330 |
0.6255 |
0.0000 |
|
-1.3900 |
-0.4859 |
0.0000 |
O5 |
1.9800 |
-0.3820 |
0.0000 |
|
-1.9305 |
0.5826 |
0.0000 |
H6 |
-2.7298 |
-1.2125 |
0.0000 |
|
2.8396 |
0.9268 |
0.0000 |
H7 |
-2.4539 |
0.2955 |
0.8864 |
|
2.4108 |
-0.5451 |
0.8864 |
H8 |
-2.4539 |
0.2955 |
-0.8864 |
|
2.4108 |
-0.5451 |
-0.8864 |
H9 |
-0.3888 |
-1.1317 |
-0.8825 |
|
0.5025 |
1.0860 |
-0.8825 |
H10 |
-0.3888 |
-1.1317 |
0.8825 |
|
0.5025 |
1.0860 |
0.8825 |
H11 |
1.7552 |
1.6352 |
0.0000 |
|
-1.9133 |
-1.4470 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5124 |
2.3809 |
3.6199 |
4.1549 |
1.0913 |
1.0901 |
1.0901 |
2.1680 |
2.1680 |
4.3678 |
C2 |
1.5124 |
|
1.4397 |
2.3471 |
2.6757 |
2.1405 |
2.1541 |
2.1541 |
1.0908 |
1.0908 |
3.2892 |
O3 |
2.3809 |
1.4397 |
|
1.3350 |
2.2555 |
3.3322 |
2.6400 |
2.6400 |
2.0686 |
2.0686 |
1.9895 |
C4 |
3.6199 |
2.3471 |
1.3350 |
|
1.1974 |
4.4592 |
3.9032 |
3.9032 |
2.6136 |
2.6136 |
1.0944 |
O5 |
4.1549 |
2.6757 |
2.2555 |
1.1974 |
| 4.7825 |
4.5721 |
4.5721 |
2.6366 |
2.6366 |
2.0297 |
H6 |
1.0913 |
2.1405 |
3.3322 |
4.4592 |
4.7825 |
| 1.7709 |
1.7709 |
2.5032 |
2.5032 |
5.3127 |
H7 |
1.0901 |
2.1541 |
2.6400 |
3.9032 |
4.5721 |
1.7709 |
| 1.7729 |
3.0709 |
2.5103 |
4.5052 |
H8 |
1.0901 |
2.1541 |
2.6400 |
3.9032 |
4.5721 |
1.7709 |
1.7729 |
| 2.5103 |
3.0709 |
4.5052 |
H9 |
2.1680 |
1.0908 |
2.0686 |
2.6136 |
2.6366 |
2.5032 |
3.0709 |
2.5103 |
| 1.7649 |
3.6098 |
H10 |
2.1680 |
1.0908 |
2.0686 |
2.6136 |
2.6366 |
2.5032 |
2.5103 |
3.0709 |
1.7649 |
| 3.6098 |
H11 |
4.3678 |
3.2892 |
1.9895 |
1.0944 |
2.0297 |
5.3127 |
4.5052 |
4.5052 |
3.6098 |
3.6098 |
|
Maximum atom distance is 5.3127Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
107.490 |
|
C2 |
O3 |
C4 |
115.486 |
O3 |
C4 |
O5 |
125.835 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
111.755 |
|
C1 |
C2 |
H10 |
111.755 |
C2 |
C1 |
H6 |
109.528 |
|
C2 |
C1 |
H7 |
110.678 |
C2 |
C1 |
H8 |
110.678 |
|
O3 |
C2 |
H9 |
108.887 |
O3 |
C2 |
H10 |
108.887 |
|
O3 |
C4 |
H11 |
109.563 |
O5 |
C4 |
H11 |
124.602 |
|
H6 |
C1 |
H7 |
108.546 |
H6 |
C1 |
H8 |
108.546 |
|
H7 |
C1 |
H8 |
108.809 |
H9 |
C2 |
H10 |
108.002 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.