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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/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1621 |
1.5066 |
0.0000 |
|
1.0683 |
1.5745 |
0.0000 |
| C2 |
0.0000 |
0.5091 |
0.0000 |
|
0.4836 |
0.1590 |
0.0000 |
| O3 |
-1.1903 |
0.7948 |
0.0000 |
|
1.1268 |
-0.8825 |
0.0000 |
| O4 |
0.4658 |
-0.7757 |
0.0000 |
|
-0.8824 |
0.2002 |
0.0000 |
| C5 |
-0.5600 |
-1.8018 |
0.0000 |
|
-1.5368 |
-1.0947 |
0.0000 |
| H6 |
0.7597 |
2.5289 |
0.0000 |
|
2.1651 |
1.5115 |
0.0000 |
| H7 |
1.7918 |
1.3434 |
0.8905 |
|
0.7166 |
2.1217 |
0.8905 |
| H8 |
1.7918 |
1.3434 |
-0.8905 |
|
0.7166 |
2.1217 |
-0.8905 |
| H9 |
-0.0177 |
-2.7576 |
0.0000 |
|
-2.6141 |
-0.8780 |
0.0000 |
| H10 |
-1.1934 |
-1.7140 |
0.8973 |
|
-1.2556 |
-1.6690 |
0.8973 |
| H11 |
-1.1934 |
-1.7140 |
-0.8973 |
|
-1.2556 |
-1.6690 |
-0.8973 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5315 |
2.4577 |
2.3861 |
3.7297 |
1.0987 |
1.1028 |
1.1028 |
4.4243 |
4.0897 |
4.0897 |
| C2 |
1.5315 |
|
1.2241 |
1.3666 |
2.3777 |
2.1580 |
2.1678 |
2.1678 |
3.2667 |
2.6779 |
2.6779 |
| O3 |
2.4577 |
1.2241 |
| 2.2824 |
2.6721 |
2.6095 |
3.1602 |
3.1602 |
3.7409 |
2.6645 |
2.6645 |
| O4 |
2.3861 |
1.3666 |
2.2824 |
|
1.4509 |
3.3176 |
2.6536 |
2.6536 |
2.0400 |
2.1068 |
2.1068 |
| C5 |
3.7297 |
2.3777 |
2.6721 |
1.4509 |
| 4.5273 |
4.0269 |
4.0269 |
1.0989 |
1.1018 |
1.1018 |
| H6 |
1.0987 |
2.1580 |
2.6095 |
3.3176 |
4.5273 |
| 1.8066 |
1.8066 |
5.3433 |
4.7562 |
4.7562 |
| H7 |
1.1028 |
2.1678 |
3.1602 |
2.6536 |
4.0269 |
1.8066 |
| 1.7810 |
4.5700 |
4.2730 |
4.6319 |
| H8 |
1.1028 |
2.1678 |
3.1602 |
2.6536 |
4.0269 |
1.8066 |
1.7810 |
| 4.5700 |
4.6319 |
4.2730 |
| H9 |
4.4243 |
3.2667 |
3.7409 |
2.0400 |
1.0989 |
5.3433 |
4.5700 |
4.5700 |
| 1.8101 |
1.8101 |
| H10 |
4.0897 |
2.6779 |
2.6645 |
2.1068 |
1.1018 |
4.7562 |
4.2730 |
4.6319 |
1.8101 |
| 1.7945 |
| H11 |
4.0897 |
2.6779 |
2.6645 |
2.1068 |
1.1018 |
4.7562 |
4.6319 |
4.2730 |
1.8101 |
1.7945 |
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Maximum atom distance is 5.3433Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
125.857 |
|
C1 |
C2 |
O4 |
110.714 |
|
C2 |
O4 |
C5 |
115.081 |
|
O3 |
C2 |
O4 |
123.429 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.157 |
|
C2 |
C1 |
H7 |
109.686 |
|
C2 |
C1 |
H8 |
109.686 |
|
O4 |
C5 |
H9 |
105.439 |
|
O4 |
C5 |
H10 |
110.493 |
|
O4 |
C5 |
H11 |
110.493 |
|
H6 |
C1 |
H7 |
110.295 |
|
H6 |
C1 |
H8 |
110.295 |
|
H7 |
C1 |
H8 |
107.706 |
|
H9 |
C5 |
H10 |
110.671 |
|
H9 |
C5 |
H11 |
110.671 |
|
H10 |
C5 |
H11 |
109.045 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.