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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
HSEh1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3501 |
0.4052 |
0.0000 |
|
-1.3089 |
0.5234 |
0.0000 |
| O2 |
0.0000 |
0.8736 |
0.0000 |
|
-0.5438 |
-0.6837 |
0.0000 |
| C3 |
-0.9255 |
-0.0875 |
0.0000 |
|
0.7788 |
-0.5076 |
0.0000 |
| O4 |
-0.7110 |
-1.2711 |
0.0000 |
|
1.3477 |
0.5522 |
0.0000 |
| H5 |
1.9729 |
1.2992 |
0.0000 |
|
-2.3528 |
0.2114 |
0.0000 |
| H6 |
1.5458 |
-0.1995 |
0.8891 |
|
-1.0856 |
1.1184 |
0.8891 |
| H7 |
1.5458 |
-0.1995 |
-0.8891 |
|
-1.0856 |
1.1184 |
-0.8891 |
| H8 |
-1.9243 |
0.3741 |
0.0000 |
|
1.2731 |
-1.4906 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4291 |
2.3284 |
2.6568 |
1.0895 |
1.0930 |
1.0930 |
3.2745 |
| O2 |
1.4291 |
|
1.3343 |
2.2595 |
2.0183 |
2.0812 |
2.0812 |
1.9880 |
| C3 |
2.3284 |
1.3343 |
|
1.2028 |
3.2131 |
2.6288 |
2.6288 |
1.1003 |
| O4 |
2.6568 |
2.2595 |
1.2028 |
| 3.7162 |
2.6518 |
2.6518 |
2.0441 |
| H5 |
1.0895 |
2.0183 |
3.2131 |
3.7162 |
| 1.7942 |
1.7942 |
4.0055 |
| H6 |
1.0930 |
2.0812 |
2.6288 |
2.6518 |
1.7942 |
| 1.7783 |
3.6278 |
| H7 |
1.0930 |
2.0812 |
2.6288 |
2.6518 |
1.7942 |
1.7783 |
| 3.6278 |
| H8 |
3.2745 |
1.9880 |
1.1003 |
2.0441 |
4.0055 |
3.6278 |
3.6278 |
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Maximum atom distance is 4.0055Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
114.788 |
|
O2 |
C3 |
O4 |
125.810 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H5 |
105.731 |
|
O2 |
C1 |
H6 |
110.515 |
|
O2 |
C1 |
H7 |
110.515 |
|
O2 |
C3 |
H8 |
109.113 |
|
O4 |
C3 |
H8 |
125.077 |
|
H5 |
C1 |
H6 |
110.590 |
|
H5 |
C1 |
H7 |
110.590 |
|
H6 |
C1 |
H7 |
108.882 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.