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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
M06-2X/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3821 |
0.3915 |
0.0000 |
|
1.3335 |
-0.5341 |
0.0000 |
| O2 |
0.0000 |
0.8911 |
0.0000 |
|
0.5442 |
0.7057 |
0.0000 |
| C3 |
-0.9562 |
-0.0819 |
0.0000 |
|
-0.8072 |
0.5191 |
0.0000 |
| O4 |
-0.7185 |
-1.2772 |
0.0000 |
|
-1.3489 |
-0.5726 |
0.0000 |
| H5 |
2.0050 |
1.2821 |
0.0000 |
|
2.3707 |
-0.2092 |
0.0000 |
| H6 |
1.5650 |
-0.2179 |
0.8876 |
|
1.1063 |
-1.1283 |
0.8876 |
| H7 |
1.5650 |
-0.2179 |
-0.8876 |
|
1.1063 |
-1.1283 |
-0.8876 |
| H8 |
-1.9427 |
0.3846 |
0.0000 |
|
-1.3035 |
1.4910 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4696 |
2.3857 |
2.6827 |
1.0869 |
1.0921 |
1.0921 |
3.3249 |
| O2 |
1.4696 |
|
1.3642 |
2.2842 |
2.0428 |
2.1136 |
2.1136 |
2.0077 |
| C3 |
2.3857 |
1.3642 |
|
1.2187 |
3.2603 |
2.6764 |
2.6764 |
1.0913 |
| O4 |
2.6827 |
2.2842 |
1.2187 |
| 3.7373 |
2.6692 |
2.6692 |
2.0641 |
| H5 |
1.0869 |
2.0428 |
3.2603 |
3.7373 |
| 1.7976 |
1.7976 |
4.0485 |
| H6 |
1.0921 |
2.1136 |
2.6764 |
2.6692 |
1.7976 |
| 1.7752 |
3.6682 |
| H7 |
1.0921 |
2.1136 |
2.6764 |
2.6692 |
1.7976 |
1.7752 |
| 3.6682 |
| H8 |
3.3249 |
2.0077 |
1.0913 |
2.0641 |
4.0485 |
3.6682 |
3.6682 |
|
Maximum atom distance is 4.0485Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
114.625 |
|
O2 |
C3 |
O4 |
124.249 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H5 |
105.092 |
|
O2 |
C1 |
H6 |
110.319 |
|
O2 |
C1 |
H7 |
110.319 |
|
O2 |
C3 |
H8 |
109.193 |
|
O4 |
C3 |
H8 |
126.558 |
|
H5 |
C1 |
H6 |
111.176 |
|
H5 |
C1 |
H7 |
111.176 |
|
H6 |
C1 |
H7 |
108.737 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.