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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
MP2=FULL/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3464 |
0.4010 |
0.0000 |
|
1.3032 |
-0.5245 |
0.0000 |
| O2 |
0.0000 |
0.8742 |
0.0000 |
|
0.5443 |
0.6841 |
0.0000 |
| C3 |
-0.9210 |
-0.0855 |
0.0000 |
|
-0.7740 |
0.5065 |
0.0000 |
| O4 |
-0.7101 |
-1.2684 |
0.0000 |
|
-1.3454 |
-0.5504 |
0.0000 |
| H5 |
1.9698 |
1.2849 |
0.0000 |
|
2.3414 |
-0.2210 |
0.0000 |
| H6 |
1.5349 |
-0.1992 |
0.8843 |
|
1.0771 |
-1.1116 |
0.8843 |
| H7 |
1.5349 |
-0.1992 |
-0.8843 |
|
1.0771 |
-1.1116 |
-0.8843 |
| H8 |
-1.9108 |
0.3741 |
0.0000 |
|
-1.2623 |
1.4825 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4271 |
2.3189 |
2.6487 |
1.0816 |
1.0852 |
1.0852 |
3.2572 |
| O2 |
1.4271 |
|
1.3302 |
2.2573 |
2.0121 |
2.0713 |
2.0713 |
1.9751 |
| C3 |
2.3189 |
1.3302 |
|
1.2015 |
3.1992 |
2.6127 |
2.6127 |
1.0913 |
| O4 |
2.6487 |
2.2573 |
1.2015 |
| 3.7015 |
2.6392 |
2.6392 |
2.0346 |
| H5 |
1.0816 |
2.0121 |
3.1992 |
3.7015 |
| 1.7814 |
1.7814 |
3.9860 |
| H6 |
1.0852 |
2.0713 |
2.6127 |
2.6392 |
1.7814 |
| 1.7685 |
3.6033 |
| H7 |
1.0852 |
2.0713 |
2.6127 |
2.6392 |
1.7814 |
1.7685 |
| 3.6033 |
| H8 |
3.2572 |
1.9751 |
1.0913 |
2.0346 |
3.9860 |
3.6033 |
3.6033 |
|
Maximum atom distance is 3.9860Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
114.450 |
|
O2 |
C3 |
O4 |
126.074 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H5 |
105.827 |
|
O2 |
C1 |
H6 |
110.325 |
|
O2 |
C1 |
H7 |
110.325 |
|
O2 |
C3 |
H8 |
108.907 |
|
O4 |
C3 |
H8 |
125.018 |
|
H5 |
C1 |
H6 |
110.595 |
|
H5 |
C1 |
H7 |
110.595 |
|
H6 |
C1 |
H7 |
109.143 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.