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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1317 |
1.4699 |
0.0000 |
|
1.0184 |
1.5505 |
0.0000 |
| C2 |
0.0000 |
0.4920 |
0.0000 |
|
0.4649 |
0.1611 |
0.0000 |
| O3 |
-1.1793 |
0.7684 |
0.0000 |
|
1.1121 |
-0.8628 |
0.0000 |
| O4 |
0.4822 |
-0.7742 |
0.0000 |
|
-0.8894 |
0.2022 |
0.0000 |
| C5 |
-0.5245 |
-1.7843 |
0.0000 |
|
-1.5143 |
-1.0797 |
0.0000 |
| H6 |
0.7304 |
2.4855 |
0.0000 |
|
2.1095 |
1.5039 |
0.0000 |
| H7 |
1.7581 |
1.3181 |
0.8855 |
|
0.6700 |
2.0927 |
0.8855 |
| H8 |
1.7581 |
1.3181 |
-0.8855 |
|
0.6700 |
2.0927 |
-0.8855 |
| H9 |
0.0015 |
-2.7416 |
0.0000 |
|
-2.5910 |
-0.8961 |
0.0000 |
| H10 |
-1.1572 |
-1.6997 |
0.8891 |
|
-1.2272 |
-1.6499 |
0.8891 |
| H11 |
-1.1572 |
-1.6997 |
-0.8891 |
|
-1.2272 |
-1.6499 |
-0.8891 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4956 |
2.4152 |
2.3362 |
3.6514 |
1.0920 |
1.0952 |
1.0952 |
4.3605 |
4.0095 |
4.0095 |
| C2 |
1.4956 |
|
1.2113 |
1.3550 |
2.3360 |
2.1231 |
2.1348 |
2.1348 |
3.2336 |
2.6331 |
2.6331 |
| O3 |
2.4152 |
1.2113 |
| 2.2672 |
2.6353 |
2.5682 |
3.1168 |
3.1168 |
3.7032 |
2.6234 |
2.6234 |
| O4 |
2.3362 |
1.3550 |
2.2672 |
|
1.4260 |
3.2692 |
2.6057 |
2.6057 |
2.0252 |
2.0820 |
2.0820 |
| C5 |
3.6514 |
2.3360 |
2.6353 |
1.4260 |
| 4.4504 |
3.9521 |
3.9521 |
1.0923 |
1.0945 |
1.0945 |
| H6 |
1.0920 |
2.1231 |
2.5682 |
3.2692 |
4.4504 |
| 1.7897 |
1.7897 |
5.2777 |
4.6765 |
4.6765 |
| H7 |
1.0952 |
2.1348 |
3.1168 |
2.6057 |
3.9521 |
1.7897 |
| 1.7709 |
4.5112 |
4.1960 |
4.5558 |
| H8 |
1.0952 |
2.1348 |
3.1168 |
2.6057 |
3.9521 |
1.7897 |
1.7709 |
| 4.5112 |
4.5558 |
4.1960 |
| H9 |
4.3605 |
3.2336 |
3.7032 |
2.0252 |
1.0923 |
5.2777 |
4.5112 |
4.5112 |
| 1.7941 |
1.7941 |
| H10 |
4.0095 |
2.6331 |
2.6234 |
2.0820 |
1.0945 |
4.6765 |
4.1960 |
4.5558 |
1.7941 |
| 1.7781 |
| H11 |
4.0095 |
2.6331 |
2.6234 |
2.0820 |
1.0945 |
4.6765 |
4.5558 |
4.1960 |
1.7941 |
1.7781 |
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Maximum atom distance is 5.2777Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
125.984 |
|
C1 |
C2 |
O4 |
109.982 |
|
C2 |
O4 |
C5 |
114.249 |
|
O3 |
C2 |
O4 |
124.033 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.270 |
|
C2 |
C1 |
H7 |
110.009 |
|
C2 |
C1 |
H8 |
110.009 |
|
O4 |
C5 |
H9 |
106.310 |
|
O4 |
C5 |
H10 |
110.693 |
|
O4 |
C5 |
H11 |
110.693 |
|
H6 |
C1 |
H7 |
109.819 |
|
H6 |
C1 |
H8 |
109.819 |
|
H7 |
C1 |
H8 |
107.899 |
|
H9 |
C5 |
H10 |
110.252 |
|
H9 |
C5 |
H11 |
110.252 |
|
H10 |
C5 |
H11 |
108.639 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.