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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3565 |
0.4085 |
0.0000 |
|
-1.3191 |
0.5168 |
0.0000 |
| O2 |
0.0000 |
0.8711 |
0.0000 |
|
-0.5381 |
-0.6850 |
0.0000 |
| C3 |
-0.9286 |
-0.0883 |
0.0000 |
|
0.7847 |
-0.5042 |
0.0000 |
| O4 |
-0.7144 |
-1.2724 |
0.0000 |
|
1.3478 |
0.5591 |
0.0000 |
| H5 |
1.9742 |
1.3089 |
0.0000 |
|
-2.3610 |
0.1903 |
0.0000 |
| H6 |
1.5523 |
-0.1956 |
0.8925 |
|
-1.0998 |
1.1128 |
0.8925 |
| H7 |
1.5523 |
-0.1956 |
-0.8925 |
|
-1.0998 |
1.1128 |
-0.8925 |
| H8 |
-1.9310 |
0.3712 |
0.0000 |
|
1.2891 |
-1.4848 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4332 |
2.3385 |
2.6673 |
1.0919 |
1.0954 |
1.0954 |
3.2877 |
| O2 |
1.4332 |
|
1.3352 |
2.2594 |
2.0221 |
2.0842 |
2.0842 |
1.9946 |
| C3 |
2.3385 |
1.3352 |
|
1.2032 |
3.2215 |
2.6387 |
2.6387 |
1.1027 |
| O4 |
2.6673 |
2.2594 |
1.2032 |
| 3.7271 |
2.6635 |
2.6635 |
2.0448 |
| H5 |
1.0919 |
2.0221 |
3.2215 |
3.7271 |
| 1.7995 |
1.7995 |
4.0161 |
| H6 |
1.0954 |
2.0842 |
2.6387 |
2.6635 |
1.7995 |
| 1.7850 |
3.6402 |
| H7 |
1.0954 |
2.0842 |
2.6387 |
2.6635 |
1.7995 |
1.7850 |
| 3.6402 |
| H8 |
3.2877 |
1.9946 |
1.1027 |
2.0448 |
4.0161 |
3.6402 |
3.6402 |
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Maximum atom distance is 4.0161Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
115.236 |
|
O2 |
C3 |
O4 |
125.685 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H5 |
105.620 |
|
O2 |
C1 |
H6 |
110.312 |
|
O2 |
C1 |
H7 |
110.312 |
|
O2 |
C3 |
H8 |
109.437 |
|
O4 |
C3 |
H8 |
124.878 |
|
H5 |
C1 |
H6 |
110.715 |
|
H5 |
C1 |
H7 |
110.715 |
|
H6 |
C1 |
H7 |
109.134 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.