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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
MP2=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1146 |
1.4655 |
0.0000 |
|
1.0215 |
1.5318 |
0.0000 |
| C2 |
0.0000 |
0.4885 |
0.0000 |
|
0.4618 |
0.1594 |
0.0000 |
| O3 |
-1.1795 |
0.7497 |
0.0000 |
|
1.0935 |
-0.8703 |
0.0000 |
| O4 |
0.4915 |
-0.7684 |
0.0000 |
|
-0.8867 |
0.2139 |
0.0000 |
| C5 |
-0.5143 |
-1.7674 |
0.0000 |
|
-1.5028 |
-1.0628 |
0.0000 |
| H6 |
0.7124 |
2.4688 |
0.0000 |
|
2.1012 |
1.4790 |
0.0000 |
| H7 |
1.7357 |
1.3196 |
0.8766 |
|
0.6811 |
2.0713 |
0.8766 |
| H8 |
1.7357 |
1.3196 |
-0.8766 |
|
0.6811 |
2.0713 |
-0.8766 |
| H9 |
0.0005 |
-2.7185 |
0.0000 |
|
-2.5699 |
-0.8866 |
0.0000 |
| H10 |
-1.1410 |
-1.6797 |
0.8802 |
|
-1.2154 |
-1.6267 |
0.8802 |
| H11 |
-1.1410 |
-1.6797 |
-0.8802 |
|
-1.2154 |
-1.6267 |
-0.8802 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4821 |
2.4032 |
2.3191 |
3.6200 |
1.0810 |
1.0842 |
1.0842 |
4.3298 |
3.9692 |
3.9692 |
| C2 |
1.4821 |
|
1.2081 |
1.3496 |
2.3138 |
2.1045 |
2.1146 |
2.1146 |
3.2071 |
2.6034 |
2.6034 |
| O3 |
2.4032 |
1.2081 |
| 2.2576 |
2.6035 |
2.5563 |
3.0970 |
3.0970 |
3.6635 |
2.5842 |
2.5842 |
| O4 |
2.3191 |
1.3496 |
2.2576 |
|
1.4176 |
3.2448 |
2.5839 |
2.5839 |
2.0110 |
2.0665 |
2.0665 |
| C5 |
3.6200 |
2.3138 |
2.6035 |
1.4176 |
| 4.4102 |
3.9192 |
3.9192 |
1.0815 |
1.0841 |
1.0841 |
| H6 |
1.0810 |
2.1045 |
2.5563 |
3.2448 |
4.4102 |
| 1.7709 |
1.7709 |
5.2360 |
4.6282 |
4.6282 |
| H7 |
1.0842 |
2.1146 |
3.0970 |
2.5839 |
3.9192 |
1.7709 |
| 1.7532 |
4.4817 |
4.1559 |
4.5120 |
| H8 |
1.0842 |
2.1146 |
3.0970 |
2.5839 |
3.9192 |
1.7709 |
1.7532 |
| 4.4817 |
4.5120 |
4.1559 |
| H9 |
4.3298 |
3.2071 |
3.6635 |
2.0110 |
1.0815 |
5.2360 |
4.4817 |
4.4817 |
| 1.7768 |
1.7768 |
| H10 |
3.9692 |
2.6034 |
2.5842 |
2.0665 |
1.0841 |
4.6282 |
4.1559 |
4.5120 |
1.7768 |
| 1.7603 |
| H11 |
3.9692 |
2.6034 |
2.5842 |
2.0665 |
1.0841 |
4.6282 |
4.5120 |
4.1559 |
1.7768 |
1.7603 |
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Maximum atom distance is 5.2360Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.283 |
|
C1 |
C2 |
O4 |
109.877 |
|
C2 |
O4 |
C5 |
113.449 |
|
O3 |
C2 |
O4 |
123.840 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.390 |
|
C2 |
C1 |
H7 |
110.008 |
|
C2 |
C1 |
H8 |
110.008 |
|
O4 |
C5 |
H9 |
106.382 |
|
O4 |
C5 |
H10 |
110.684 |
|
O4 |
C5 |
H11 |
110.684 |
|
H6 |
C1 |
H7 |
109.754 |
|
H6 |
C1 |
H8 |
109.754 |
|
H7 |
C1 |
H8 |
107.909 |
|
H9 |
C5 |
H10 |
110.263 |
|
H9 |
C5 |
H11 |
110.263 |
|
H10 |
C5 |
H11 |
108.565 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.