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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
CCD/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1192 |
1.5008 |
0.0000 |
|
1.0644 |
1.5402 |
0.0000 |
| C2 |
0.0000 |
0.4934 |
0.0000 |
|
0.4675 |
0.1577 |
0.0000 |
| O3 |
-1.1847 |
0.7519 |
0.0000 |
|
1.0911 |
-0.8823 |
0.0000 |
| O4 |
0.4841 |
-0.7691 |
0.0000 |
|
-0.8835 |
0.2129 |
0.0000 |
| C5 |
-0.5118 |
-1.8064 |
0.0000 |
|
-1.5481 |
-1.0623 |
0.0000 |
| H6 |
0.6993 |
2.5020 |
0.0000 |
|
2.1473 |
1.4623 |
0.0000 |
| H7 |
1.7433 |
1.3542 |
0.8808 |
|
0.7260 |
2.0847 |
0.8808 |
| H8 |
1.7433 |
1.3542 |
-0.8808 |
|
0.7260 |
2.0847 |
-0.8808 |
| H9 |
0.0460 |
-2.7373 |
0.0000 |
|
-2.6085 |
-0.8313 |
0.0000 |
| H10 |
-1.1359 |
-1.7310 |
0.8880 |
|
-1.2771 |
-1.6296 |
0.8880 |
| H11 |
-1.1359 |
-1.7310 |
-0.8880 |
|
-1.2771 |
-1.6296 |
-0.8880 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5059 |
2.4227 |
2.3571 |
3.6875 |
1.0857 |
1.0894 |
1.0894 |
4.3719 |
4.0396 |
4.0396 |
| C2 |
1.5059 |
|
1.2126 |
1.3521 |
2.3560 |
2.1269 |
2.1344 |
2.1344 |
3.2310 |
2.6507 |
2.6507 |
| O3 |
2.4227 |
1.2126 |
| 2.2580 |
2.6453 |
2.5715 |
3.1164 |
3.1164 |
3.6999 |
2.6373 |
2.6373 |
| O4 |
2.3571 |
1.3521 |
2.2580 |
|
1.4380 |
3.2782 |
2.6210 |
2.6210 |
2.0164 |
2.0828 |
2.0828 |
| C5 |
3.6875 |
2.3560 |
2.6453 |
1.4380 |
| 4.4754 |
3.9813 |
3.9813 |
1.0853 |
1.0880 |
1.0880 |
| H6 |
1.0857 |
2.1269 |
2.5715 |
3.2782 |
4.4754 |
| 1.7841 |
1.7841 |
5.2799 |
4.6984 |
4.6984 |
| H7 |
1.0894 |
2.1344 |
3.1164 |
2.6210 |
3.9813 |
1.7841 |
| 1.7616 |
4.5163 |
4.2199 |
4.5756 |
| H8 |
1.0894 |
2.1344 |
3.1164 |
2.6210 |
3.9813 |
1.7841 |
1.7616 |
| 4.5163 |
4.5756 |
4.2199 |
| H9 |
4.3719 |
3.2310 |
3.6999 |
2.0164 |
1.0853 |
5.2799 |
4.5163 |
4.5163 |
| 1.7883 |
1.7883 |
| H10 |
4.0396 |
2.6507 |
2.6373 |
2.0828 |
1.0880 |
4.6984 |
4.2199 |
4.5756 |
1.7883 |
| 1.7760 |
| H11 |
4.0396 |
2.6507 |
2.6373 |
2.0828 |
1.0880 |
4.6984 |
4.5756 |
4.2199 |
1.7883 |
1.7760 |
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Maximum atom distance is 5.2799Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
125.700 |
|
C1 |
C2 |
O4 |
111.011 |
|
C2 |
O4 |
C5 |
115.185 |
|
O3 |
C2 |
O4 |
123.289 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.237 |
|
C2 |
C1 |
H7 |
109.617 |
|
C2 |
C1 |
H8 |
109.617 |
|
O4 |
C5 |
H9 |
105.237 |
|
O4 |
C5 |
H10 |
110.321 |
|
O4 |
C5 |
H11 |
110.321 |
|
H6 |
C1 |
H7 |
110.223 |
|
H6 |
C1 |
H8 |
110.223 |
|
H7 |
C1 |
H8 |
107.908 |
|
H9 |
C5 |
H10 |
110.751 |
|
H9 |
C5 |
H11 |
110.751 |
|
H10 |
C5 |
H11 |
109.406 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.