|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3COOCH3 (methyl acetate)
1A' CS
1910171554
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 INChIKey=KXKVLQRXCPHEJC-UHFFFAOYSA-N
BLYP/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1524 |
1.4979 |
0.0000 |
|
1.2148 |
-1.4477 |
0.0007 |
| C2 |
0.0000 |
0.5039 |
0.0000 |
|
0.0213 |
-0.5035 |
0.0003 |
| O3 |
-1.1903 |
0.7786 |
0.0000 |
|
-1.1562 |
-0.8283 |
0.0008 |
| O4 |
0.4832 |
-0.7853 |
0.0000 |
|
0.4495 |
0.8050 |
-0.0006 |
| C5 |
-0.5399 |
-1.8187 |
0.0000 |
|
-0.6165 |
1.7942 |
-0.0011 |
| H6 |
0.7518 |
2.5258 |
0.0000 |
|
0.8581 |
-2.4917 |
0.0015 |
| H7 |
1.7923 |
1.3397 |
0.8912 |
|
1.8476 |
-1.2620 |
0.8916 |
| H8 |
1.7923 |
1.3397 |
-0.8912 |
|
1.8472 |
-1.2631 |
-0.8907 |
| H9 |
0.0105 |
-2.7759 |
0.0000 |
|
-0.1070 |
2.7739 |
-0.0018 |
| H10 |
-1.1824 |
-1.7370 |
0.8993 |
|
-1.2548 |
1.6860 |
0.8984 |
| H11 |
-1.1824 |
-1.7370 |
-0.8993 |
|
-1.2551 |
1.6848 |
-0.9001 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5218 |
2.4506 |
2.3792 |
3.7234 |
1.1033 |
1.1084 |
1.1084 |
4.4237 |
4.0896 |
4.0896 |
| C2 |
1.5218 |
|
1.2215 |
1.3768 |
2.3846 |
2.1572 |
2.1691 |
2.1691 |
3.2798 |
2.6886 |
2.6886 |
| O3 |
2.4506 |
1.2215 |
| 2.2904 |
2.6775 |
2.6124 |
3.1630 |
3.1630 |
3.7518 |
2.6715 |
2.6715 |
| O4 |
2.3792 |
1.3768 |
2.2904 |
|
1.4542 |
3.3220 |
2.6502 |
2.6502 |
2.0460 |
2.1186 |
2.1186 |
| C5 |
3.7234 |
2.3846 |
2.6775 |
1.4542 |
| 4.5325 |
4.0260 |
4.0260 |
1.1042 |
1.1082 |
1.1082 |
| H6 |
1.1033 |
2.1572 |
2.6124 |
3.3220 |
4.5325 |
| 1.8121 |
1.8121 |
5.3533 |
4.7667 |
4.7667 |
| H7 |
1.1084 |
2.1691 |
3.1630 |
2.6502 |
4.0260 |
1.8121 |
| 1.7823 |
4.5724 |
4.2796 |
4.6390 |
| H8 |
1.1084 |
2.1691 |
3.1630 |
2.6502 |
4.0260 |
1.8121 |
1.7823 |
| 4.5724 |
4.6390 |
4.2796 |
| H9 |
4.4237 |
3.2798 |
3.7518 |
2.0460 |
1.1042 |
5.3533 |
4.5724 |
4.5724 |
| 1.8197 |
1.8197 |
| H10 |
4.0896 |
2.6886 |
2.6715 |
2.1186 |
1.1082 |
4.7667 |
4.2796 |
4.6390 |
1.8197 |
| 1.7985 |
| H11 |
4.0896 |
2.6886 |
2.6715 |
2.1186 |
1.1082 |
4.7667 |
4.6390 |
4.2796 |
1.8197 |
1.7985 |
|
Maximum atom distance is 5.3533Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.228 |
|
C1 |
C2 |
O4 |
110.234 |
|
C2 |
O4 |
C5 |
114.744 |
|
O3 |
C2 |
O4 |
123.538 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.486 |
|
C2 |
C1 |
H7 |
110.115 |
|
C2 |
C1 |
H8 |
110.115 |
|
O4 |
C5 |
H9 |
105.385 |
|
O4 |
C5 |
H10 |
110.823 |
|
O4 |
C5 |
H11 |
110.823 |
|
H6 |
C1 |
H7 |
110.037 |
|
H6 |
C1 |
H8 |
110.037 |
|
H7 |
C1 |
H8 |
107.023 |
|
H9 |
C5 |
H10 |
110.669 |
|
H9 |
C5 |
H11 |
110.669 |
|
H10 |
C5 |
H11 |
108.474 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.