|
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 CH3OCHO (methyl formate)
1A' CS
1910171554
InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3 INChIKey=TZIHFWKZFHZASV-UHFFFAOYSA-N
MP2/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3497 |
0.4032 |
0.0000 |
|
-1.3074 |
0.5244 |
0.0000 |
| O2 |
0.0000 |
0.8759 |
0.0000 |
|
-0.5451 |
-0.6856 |
0.0000 |
| C3 |
-0.9233 |
-0.0868 |
0.0000 |
|
0.7767 |
-0.5067 |
0.0000 |
| O4 |
-0.7124 |
-1.2715 |
0.0000 |
|
1.3489 |
0.5519 |
0.0000 |
| H5 |
1.9724 |
1.2892 |
0.0000 |
|
-2.3462 |
0.2185 |
0.0000 |
| H6 |
1.5422 |
-0.1978 |
0.8846 |
|
-1.0841 |
1.1146 |
0.8846 |
| H7 |
1.5422 |
-0.1978 |
-0.8846 |
|
-1.0841 |
1.1146 |
-0.8846 |
| H8 |
-1.9167 |
0.3729 |
0.0000 |
|
1.2682 |
-1.4847 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4301 |
2.3252 |
2.6565 |
1.0829 |
1.0867 |
1.0867 |
3.2665 |
| O2 |
1.4301 |
|
1.3338 |
2.2625 |
2.0152 |
2.0770 |
2.0770 |
1.9816 |
| C3 |
2.3252 |
1.3338 |
|
1.2034 |
3.2059 |
2.6217 |
2.6217 |
1.0946 |
| O4 |
2.6565 |
2.2625 |
1.2034 |
| 3.7101 |
2.6493 |
2.6493 |
2.0382 |
| H5 |
1.0829 |
2.0152 |
3.2059 |
3.7101 |
| 1.7829 |
1.7829 |
3.9955 |
| H6 |
1.0867 |
2.0770 |
2.6217 |
2.6493 |
1.7829 |
| 1.7693 |
3.6156 |
| H7 |
1.0867 |
2.0770 |
2.6217 |
2.6493 |
1.7829 |
1.7693 |
| 3.6156 |
| H8 |
3.2665 |
1.9816 |
1.0946 |
2.0382 |
3.9955 |
3.6156 |
3.6156 |
|
Maximum atom distance is 3.9955Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
114.505 |
|
O2 |
C3 |
O4 |
126.102 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H5 |
105.802 |
|
O2 |
C1 |
H6 |
110.487 |
|
O2 |
C1 |
H7 |
110.487 |
|
O2 |
C3 |
H8 |
108.975 |
|
O4 |
C3 |
H8 |
124.923 |
|
H5 |
C1 |
H6 |
110.524 |
|
H5 |
C1 |
H7 |
110.524 |
|
H6 |
C1 |
H7 |
108.995 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.