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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 CH3COOCH3 (methyl acetate)
1A' CS
1910171554
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 INChIKey=KXKVLQRXCPHEJC-UHFFFAOYSA-N
HSEh1PBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1442 |
1.4906 |
0.0000 |
|
1.0442 |
1.5623 |
0.0000 |
| C2 |
0.0000 |
0.5153 |
0.0000 |
|
0.4880 |
0.1655 |
0.0000 |
| O3 |
-1.1976 |
0.7589 |
0.0000 |
|
1.1033 |
-0.8905 |
0.0000 |
| O4 |
0.4935 |
-0.7688 |
0.0000 |
|
-0.8866 |
0.2205 |
0.0000 |
| C5 |
-0.5345 |
-1.8148 |
0.0000 |
|
-1.5470 |
-1.0890 |
0.0000 |
| H6 |
0.7561 |
2.5086 |
0.0000 |
|
2.1330 |
1.5216 |
0.0000 |
| H7 |
1.7682 |
1.3214 |
0.8830 |
|
0.6836 |
2.0989 |
0.8830 |
| H8 |
1.7682 |
1.3214 |
-0.8830 |
|
0.6836 |
2.0989 |
-0.8830 |
| H9 |
0.0191 |
-2.7525 |
0.0000 |
|
-2.6128 |
-0.8658 |
0.0000 |
| H10 |
-1.1684 |
-1.7331 |
0.8870 |
|
-1.2661 |
-1.6630 |
0.8870 |
| H11 |
-1.1684 |
-1.7331 |
-0.8870 |
|
-1.2661 |
-1.6630 |
-0.8870 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5034 |
2.4535 |
2.3512 |
3.7072 |
1.0895 |
1.0944 |
1.0944 |
4.3897 |
4.0653 |
4.0653 |
| C2 |
1.5034 |
|
1.2222 |
1.3757 |
2.3906 |
2.1319 |
2.1345 |
2.1345 |
3.2678 |
2.6846 |
2.6846 |
| O3 |
2.4535 |
1.2222 |
| 2.2791 |
2.6578 |
2.6227 |
3.1452 |
3.1452 |
3.7162 |
2.6453 |
2.6453 |
| O4 |
2.3512 |
1.3757 |
2.2791 |
|
1.4666 |
3.2879 |
2.6026 |
2.6026 |
2.0396 |
2.1163 |
2.1163 |
| C5 |
3.7072 |
2.3906 |
2.6578 |
1.4666 |
| 4.5120 |
3.9897 |
3.9897 |
1.0889 |
1.0933 |
1.0933 |
| H6 |
1.0895 |
2.1319 |
2.6227 |
3.2879 |
4.5120 |
| 1.7927 |
1.7927 |
5.3125 |
4.7416 |
4.7416 |
| H7 |
1.0944 |
2.1345 |
3.1452 |
2.6026 |
3.9897 |
1.7927 |
| 1.7660 |
4.5205 |
4.2371 |
4.5919 |
| H8 |
1.0944 |
2.1345 |
3.1452 |
2.6026 |
3.9897 |
1.7927 |
1.7660 |
| 4.5205 |
4.5919 |
4.2371 |
| H9 |
4.3897 |
3.2678 |
3.7162 |
2.0396 |
1.0889 |
5.3125 |
4.5205 |
4.5205 |
| 1.7989 |
1.7989 |
| H10 |
4.0653 |
2.6846 |
2.6453 |
2.1163 |
1.0933 |
4.7416 |
4.2371 |
4.5919 |
1.7989 |
| 1.7740 |
| H11 |
4.0653 |
2.6846 |
2.6453 |
2.1163 |
1.0933 |
4.7416 |
4.5919 |
4.2371 |
1.7989 |
1.7740 |
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Maximum atom distance is 5.3125Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
128.057 |
|
C1 |
C2 |
O4 |
109.419 |
|
C2 |
O4 |
C5 |
114.471 |
|
O3 |
C2 |
O4 |
122.523 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.575 |
|
C2 |
C1 |
H7 |
109.490 |
|
C2 |
C1 |
H8 |
109.490 |
|
O4 |
C5 |
H9 |
104.936 |
|
O4 |
C5 |
H10 |
110.677 |
|
O4 |
C5 |
H11 |
110.677 |
|
H6 |
C1 |
H7 |
110.338 |
|
H6 |
C1 |
H8 |
110.338 |
|
H7 |
C1 |
H8 |
107.578 |
|
H9 |
C5 |
H10 |
111.048 |
|
H9 |
C5 |
H11 |
111.048 |
|
H10 |
C5 |
H11 |
108.452 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.