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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
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1307 |
1.5232 |
0.0000 |
|
1.0603 |
1.5730 |
0.0000 |
| C2 |
0.0000 |
0.5213 |
0.0000 |
|
0.4916 |
0.1734 |
0.0000 |
| O3 |
-1.2152 |
0.7765 |
0.0000 |
|
1.1365 |
-0.8877 |
0.0000 |
| O4 |
0.4894 |
-0.7755 |
0.0000 |
|
-0.8941 |
0.2035 |
0.0000 |
| C5 |
-0.5056 |
-1.8632 |
0.0000 |
|
-1.5889 |
-1.0966 |
0.0000 |
| H6 |
0.7234 |
2.5359 |
0.0000 |
|
2.1508 |
1.5258 |
0.0000 |
| H7 |
1.7614 |
1.3745 |
0.8836 |
|
0.7102 |
2.1183 |
0.8836 |
| H8 |
1.7614 |
1.3745 |
-0.8836 |
|
0.7102 |
2.1183 |
-0.8836 |
| H9 |
0.0830 |
-2.7817 |
0.0000 |
|
-2.6509 |
-0.8472 |
0.0000 |
| H10 |
-1.1366 |
-1.7993 |
0.8922 |
|
-1.3188 |
-1.6704 |
0.8922 |
| H11 |
-1.1366 |
-1.7993 |
-0.8922 |
|
-1.3188 |
-1.6704 |
-0.8922 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5107 |
2.4618 |
2.3865 |
3.7610 |
1.0915 |
1.0958 |
1.0958 |
4.4306 |
4.1202 |
4.1202 |
| C2 |
1.5107 |
|
1.2417 |
1.3861 |
2.4375 |
2.1406 |
2.1474 |
2.1474 |
3.3040 |
2.7337 |
2.7337 |
| O3 |
2.4618 |
1.2417 |
| 2.3053 |
2.7335 |
2.6179 |
3.1620 |
3.1620 |
3.7876 |
2.7271 |
2.7271 |
| O4 |
2.3865 |
1.3861 |
2.3053 |
|
1.4742 |
3.3197 |
2.6497 |
2.6497 |
2.0470 |
2.1185 |
2.1185 |
| C5 |
3.7610 |
2.4375 |
2.7335 |
1.4742 |
| 4.5676 |
4.0501 |
4.0501 |
1.0909 |
1.0947 |
1.0947 |
| H6 |
1.0915 |
2.1406 |
2.6179 |
3.3197 |
4.5676 |
| 1.7909 |
1.7909 |
5.3560 |
4.8010 |
4.8010 |
| H7 |
1.0958 |
2.1474 |
3.1620 |
2.6497 |
4.0501 |
1.7909 |
| 1.7673 |
4.5686 |
4.2978 |
4.6503 |
| H8 |
1.0958 |
2.1474 |
3.1620 |
2.6497 |
4.0501 |
1.7909 |
1.7673 |
| 4.5686 |
4.6503 |
4.2978 |
| H9 |
4.4306 |
3.3040 |
3.7876 |
2.0470 |
1.0909 |
5.3560 |
4.5686 |
4.5686 |
| 1.8023 |
1.8023 |
| H10 |
4.1202 |
2.7337 |
2.7271 |
2.1185 |
1.0947 |
4.8010 |
4.2978 |
4.6503 |
1.8023 |
| 1.7845 |
| H11 |
4.1202 |
2.7337 |
2.7271 |
2.1185 |
1.0947 |
4.8010 |
4.6503 |
4.2978 |
1.8023 |
1.7845 |
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Maximum atom distance is 5.3560Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.594 |
|
C1 |
C2 |
O4 |
110.869 |
|
C2 |
O4 |
C5 |
116.874 |
|
O3 |
C2 |
O4 |
122.537 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.638 |
|
C2 |
C1 |
H7 |
109.925 |
|
C2 |
C1 |
H8 |
109.925 |
|
O4 |
C5 |
H9 |
104.899 |
|
O4 |
C5 |
H10 |
110.241 |
|
O4 |
C5 |
H11 |
110.241 |
|
H6 |
C1 |
H7 |
109.920 |
|
H6 |
C1 |
H8 |
109.920 |
|
H7 |
C1 |
H8 |
107.486 |
|
H9 |
C5 |
H10 |
111.109 |
|
H9 |
C5 |
H11 |
111.109 |
|
H10 |
C5 |
H11 |
109.189 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.