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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
PBEPBE/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.8032 |
-0.5161 |
0.0005 |
|
-1.8235 |
0.4391 |
0.0005 |
| C2 |
-0.4632 |
0.1813 |
-0.0017 |
|
-0.4551 |
-0.2008 |
-0.0016 |
| O3 |
-0.2806 |
1.3819 |
-0.0001 |
|
-0.2216 |
-1.3926 |
0.0001 |
| O4 |
0.5488 |
-0.7345 |
-0.0020 |
|
0.5171 |
0.7572 |
-0.0021 |
| C5 |
1.8734 |
-0.1625 |
0.0013 |
|
1.8648 |
0.2419 |
0.0012 |
| H6 |
-2.6047 |
0.2300 |
-0.0322 |
|
-2.5925 |
-0.3404 |
-0.0321 |
| H7 |
-1.8867 |
-1.1921 |
-0.8632 |
|
-1.9356 |
1.1108 |
-0.8633 |
| H8 |
-1.9097 |
-1.1339 |
0.9051 |
|
-1.9561 |
1.0519 |
0.9051 |
| H9 |
2.5590 |
-1.0171 |
0.0040 |
|
2.5135 |
1.1248 |
0.0038 |
| H10 |
2.0298 |
0.4581 |
-0.8923 |
|
2.0474 |
-0.3716 |
-0.8923 |
| H11 |
2.0250 |
0.4595 |
0.8948 |
|
2.0427 |
-0.3730 |
0.8948 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5106 |
2.4333 |
2.3621 |
3.6935 |
1.0955 |
1.1000 |
1.1006 |
4.3909 |
4.0543 |
4.0505 |
| C2 |
1.5106 |
|
1.2144 |
1.3649 |
2.3618 |
2.1422 |
2.1575 |
2.1551 |
3.2512 |
2.6617 |
2.6594 |
| O3 |
2.4333 |
1.2144 |
| 2.2732 |
2.6504 |
2.5941 |
3.1544 |
3.1309 |
3.7173 |
2.6433 |
2.6396 |
| O4 |
2.3621 |
1.3649 |
2.2732 |
|
1.4429 |
3.2978 |
2.6234 |
2.6507 |
2.0300 |
2.0996 |
2.0999 |
| C5 |
3.6935 |
2.3618 |
2.6504 |
1.4429 |
| 4.4953 |
3.9932 |
4.0090 |
1.0956 |
1.0991 |
1.0992 |
| H6 |
1.0955 |
2.1422 |
2.5941 |
3.2978 |
4.4953 |
| 1.7968 |
1.7949 |
5.3123 |
4.7191 |
4.7272 |
| H7 |
1.1000 |
2.1575 |
3.1544 |
2.6234 |
3.9932 |
1.7968 |
| 1.7694 |
4.5329 |
4.2500 |
4.5957 |
| H8 |
1.1006 |
2.1551 |
3.1309 |
2.6507 |
4.0090 |
1.7949 |
1.7694 |
| 4.5601 |
4.6135 |
4.2451 |
| H9 |
4.3909 |
3.2512 |
3.7173 |
2.0300 |
1.0956 |
5.3123 |
4.5329 |
4.5601 |
| 1.8055 |
1.8053 |
| H10 |
4.0543 |
2.6617 |
2.6433 |
2.0996 |
1.0991 |
4.7191 |
4.2500 |
4.6135 |
1.8055 |
| 1.7871 |
| H11 |
4.0505 |
2.6594 |
2.6396 |
2.0999 |
1.0992 |
4.7272 |
4.5957 |
4.2451 |
1.8053 |
1.7871 |
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Maximum atom distance is 5.3123Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.145 |
|
C1 |
C2 |
O4 |
110.358 |
|
C2 |
O4 |
C5 |
114.496 |
|
O3 |
C2 |
O4 |
123.497 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.540 |
|
C2 |
C1 |
H7 |
110.483 |
|
C2 |
C1 |
H8 |
110.254 |
|
O4 |
C5 |
H9 |
105.381 |
|
O4 |
C5 |
H10 |
110.648 |
|
O4 |
C5 |
H11 |
110.661 |
|
H6 |
C1 |
H7 |
109.852 |
|
H6 |
C1 |
H8 |
109.637 |
|
H7 |
C1 |
H8 |
107.040 |
|
H9 |
C5 |
H10 |
110.699 |
|
H9 |
C5 |
H11 |
110.668 |
|
H10 |
C5 |
H11 |
108.769 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.