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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
B3LYPultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1276 |
1.4918 |
0.0000 |
|
1.7732 |
0.5939 |
0.0000 |
| C2 |
0.0000 |
0.4948 |
0.0000 |
|
0.4690 |
-0.1575 |
0.0000 |
| O3 |
-1.1740 |
0.7635 |
0.0000 |
|
0.3500 |
-1.3560 |
0.0000 |
| O4 |
0.4733 |
-0.7700 |
0.0000 |
|
-0.5793 |
0.6939 |
0.0000 |
| C5 |
-0.5208 |
-1.8070 |
0.0000 |
|
-1.8788 |
0.0816 |
0.0000 |
| H6 |
0.7209 |
2.4981 |
0.0000 |
|
2.5976 |
-0.1120 |
0.0000 |
| H7 |
1.7562 |
1.3436 |
0.8781 |
|
1.8328 |
1.2370 |
0.8781 |
| H8 |
1.7562 |
1.3436 |
-0.8781 |
|
1.8328 |
1.2370 |
-0.8781 |
| H9 |
0.0311 |
-2.7420 |
0.0000 |
|
-2.5894 |
0.9025 |
0.0000 |
| H10 |
-1.1496 |
-1.7342 |
0.8857 |
|
-2.0100 |
-0.5377 |
0.8857 |
| H11 |
-1.1496 |
-1.7342 |
-0.8857 |
|
-2.0100 |
-0.5377 |
-0.8857 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5052 |
2.4141 |
2.3546 |
3.6878 |
1.0853 |
1.0900 |
1.0900 |
4.3735 |
4.0469 |
4.0469 |
| C2 |
1.5052 |
|
1.2044 |
1.3505 |
2.3600 |
2.1291 |
2.1391 |
2.1391 |
3.2369 |
2.6598 |
2.6598 |
| O3 |
2.4141 |
1.2044 |
| 2.2507 |
2.6522 |
2.5690 |
3.1135 |
3.1135 |
3.7069 |
2.6502 |
2.6502 |
| O4 |
2.3546 |
1.3505 |
2.2507 |
|
1.4365 |
3.2775 |
2.6237 |
2.6237 |
2.0209 |
2.0852 |
2.0852 |
| C5 |
3.6878 |
2.3600 |
2.6522 |
1.4365 |
| 4.4806 |
3.9852 |
3.9852 |
1.0857 |
1.0887 |
1.0887 |
| H6 |
1.0853 |
2.1291 |
2.5690 |
3.2775 |
4.4806 |
| 1.7820 |
1.7820 |
5.2853 |
4.7113 |
4.7113 |
| H7 |
1.0900 |
2.1391 |
3.1135 |
2.6237 |
3.9852 |
1.7820 |
| 1.7561 |
4.5209 |
4.2328 |
4.5856 |
| H8 |
1.0900 |
2.1391 |
3.1135 |
2.6237 |
3.9852 |
1.7820 |
1.7561 |
| 4.5209 |
4.5856 |
4.2328 |
| H9 |
4.3735 |
3.2369 |
3.7069 |
2.0209 |
1.0857 |
5.2853 |
4.5209 |
4.5209 |
| 1.7872 |
1.7872 |
| H10 |
4.0469 |
2.6598 |
2.6502 |
2.0852 |
1.0887 |
4.7113 |
4.2328 |
4.5856 |
1.7872 |
| 1.7714 |
| H11 |
4.0469 |
2.6598 |
2.6502 |
2.0852 |
1.0887 |
4.7113 |
4.5856 |
4.2328 |
1.7872 |
1.7714 |
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Maximum atom distance is 5.2853Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
125.622 |
|
C1 |
C2 |
O4 |
110.968 |
|
C2 |
O4 |
C5 |
115.693 |
|
O3 |
C2 |
O4 |
123.410 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.481 |
|
C2 |
C1 |
H7 |
109.994 |
|
C2 |
C1 |
H8 |
109.994 |
|
O4 |
C5 |
H9 |
105.655 |
|
O4 |
C5 |
H10 |
110.577 |
|
O4 |
C5 |
H11 |
110.577 |
|
H6 |
C1 |
H7 |
110.010 |
|
H6 |
C1 |
H8 |
110.010 |
|
H7 |
C1 |
H8 |
107.326 |
|
H9 |
C5 |
H10 |
110.562 |
|
H9 |
C5 |
H11 |
110.562 |
|
H10 |
C5 |
H11 |
108.889 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.