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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 CH3OCHO (methyl formate)
1A' CS
1910171554
InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3 INChIKey=TZIHFWKZFHZASV-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3500 |
0.4177 |
0.0000 |
|
-1.3225 |
0.4982 |
0.0000 |
| O2 |
0.0000 |
0.8452 |
0.0000 |
|
-0.5184 |
-0.6675 |
0.0000 |
| C3 |
-0.9186 |
-0.0937 |
0.0000 |
|
0.7830 |
-0.4894 |
0.0000 |
| O4 |
-0.7187 |
-1.2543 |
0.0000 |
|
1.3370 |
0.5498 |
0.0000 |
| H5 |
1.9474 |
1.3172 |
0.0000 |
|
-2.3460 |
0.1541 |
0.0000 |
| H6 |
1.5608 |
-0.1730 |
0.8815 |
|
-1.1266 |
1.0940 |
0.8815 |
| H7 |
1.5608 |
-0.1730 |
-0.8815 |
|
-1.1266 |
1.0940 |
-0.8815 |
| H8 |
-1.9083 |
0.3578 |
0.0000 |
|
1.2877 |
-1.4531 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4161 |
2.3255 |
2.6599 |
1.0798 |
1.0819 |
1.0819 |
3.2589 |
| O2 |
1.4161 |
|
1.3135 |
2.2191 |
2.0038 |
2.0615 |
2.0615 |
1.9696 |
| C3 |
2.3255 |
1.3135 |
|
1.1776 |
3.1945 |
2.6326 |
2.6326 |
1.0879 |
| O4 |
2.6599 |
2.2191 |
1.1776 |
| 3.7041 |
2.6725 |
2.6725 |
2.0035 |
| H5 |
1.0798 |
2.0038 |
3.1945 |
3.7041 |
| 1.7740 |
1.7740 |
3.9733 |
| H6 |
1.0819 |
2.0615 |
2.6326 |
2.6725 |
1.7740 |
| 1.7630 |
3.6185 |
| H7 |
1.0819 |
2.0615 |
2.6326 |
2.6725 |
1.7740 |
1.7630 |
| 3.6185 |
| H8 |
3.2589 |
1.9696 |
1.0879 |
2.0035 |
3.9733 |
3.6185 |
3.6185 |
|
Maximum atom distance is 3.9733Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
116.803 |
|
O2 |
C3 |
O4 |
125.856 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H5 |
106.020 |
|
O2 |
C1 |
H6 |
110.521 |
|
O2 |
C1 |
H7 |
110.521 |
|
O2 |
C3 |
H8 |
109.848 |
|
O4 |
C3 |
H8 |
124.296 |
|
H5 |
C1 |
H6 |
110.308 |
|
H5 |
C1 |
H7 |
110.308 |
|
H6 |
C1 |
H7 |
109.135 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.