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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
B1B95/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1154 |
1.4914 |
0.0000 |
|
1.7698 |
0.5798 |
0.0000 |
| C2 |
0.0000 |
0.4872 |
0.0000 |
|
0.4616 |
-0.1558 |
0.0000 |
| O3 |
-1.1790 |
0.7415 |
0.0000 |
|
0.3255 |
-1.3542 |
0.0000 |
| O4 |
0.4833 |
-0.7670 |
0.0000 |
|
-0.5721 |
0.7032 |
0.0000 |
| C5 |
-0.5109 |
-1.7865 |
0.0000 |
|
-1.8560 |
0.0873 |
0.0000 |
| H6 |
0.6984 |
2.4957 |
0.0000 |
|
2.5880 |
-0.1364 |
0.0000 |
| H7 |
1.7463 |
1.3497 |
0.8797 |
|
1.8373 |
1.2229 |
0.8797 |
| H8 |
1.7463 |
1.3497 |
-0.8797 |
|
1.8373 |
1.2229 |
-0.8797 |
| H9 |
0.0316 |
-2.7294 |
0.0000 |
|
-2.5759 |
0.9029 |
0.0000 |
| H10 |
-1.1421 |
-1.7075 |
0.8864 |
|
-1.9831 |
-0.5360 |
0.8864 |
| H11 |
-1.1421 |
-1.7075 |
-0.8864 |
|
-1.9831 |
-0.5360 |
-0.8864 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5008 |
2.4138 |
2.3452 |
3.6591 |
1.0874 |
1.0918 |
1.0918 |
4.3577 |
4.0143 |
4.0143 |
| C2 |
1.5008 |
|
1.2061 |
1.3441 |
2.3304 |
2.1264 |
2.1372 |
2.1372 |
3.2167 |
2.6281 |
2.6281 |
| O3 |
2.4138 |
1.2061 |
| 2.2448 |
2.6148 |
2.5694 |
3.1147 |
3.1147 |
3.6760 |
2.6048 |
2.6048 |
| O4 |
2.3452 |
1.3441 |
2.2448 |
|
1.4240 |
3.2698 |
2.6172 |
2.6172 |
2.0137 |
2.0766 |
2.0766 |
| C5 |
3.6591 |
2.3304 |
2.6148 |
1.4240 |
| 4.4496 |
3.9629 |
3.9629 |
1.0878 |
1.0910 |
1.0910 |
| H6 |
1.0874 |
2.1264 |
2.5694 |
3.2698 |
4.4496 |
| 1.7847 |
1.7847 |
5.2674 |
4.6733 |
4.6733 |
| H7 |
1.0918 |
2.1372 |
3.1147 |
2.6172 |
3.9629 |
1.7847 |
| 1.7595 |
4.5114 |
4.2059 |
4.5616 |
| H8 |
1.0918 |
2.1372 |
3.1147 |
2.6172 |
3.9629 |
1.7847 |
1.7595 |
| 4.5114 |
4.5616 |
4.2059 |
| H9 |
4.3577 |
3.2167 |
3.6760 |
2.0137 |
1.0878 |
5.2674 |
4.5114 |
4.5114 |
| 1.7909 |
1.7909 |
| H10 |
4.0143 |
2.6281 |
2.6048 |
2.0766 |
1.0910 |
4.6733 |
4.2059 |
4.5616 |
1.7909 |
| 1.7727 |
| H11 |
4.0143 |
2.6281 |
2.6048 |
2.0766 |
1.0910 |
4.6733 |
4.5616 |
4.2059 |
1.7909 |
1.7727 |
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Maximum atom distance is 5.2674Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
125.831 |
|
C1 |
C2 |
O4 |
110.922 |
|
C2 |
O4 |
C5 |
114.644 |
|
O3 |
C2 |
O4 |
123.247 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.448 |
|
C2 |
C1 |
H7 |
110.037 |
|
C2 |
C1 |
H8 |
110.037 |
|
O4 |
C5 |
H9 |
105.803 |
|
O4 |
C5 |
H10 |
110.616 |
|
O4 |
C5 |
H11 |
110.616 |
|
H6 |
C1 |
H7 |
109.964 |
|
H6 |
C1 |
H8 |
109.964 |
|
H7 |
C1 |
H8 |
107.367 |
|
H9 |
C5 |
H10 |
110.565 |
|
H9 |
C5 |
H11 |
110.565 |
|
H10 |
C5 |
H11 |
108.670 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.