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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
HSEh1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1127 |
1.4981 |
0.0000 |
|
1.7713 |
0.5873 |
0.0000 |
| C2 |
0.0000 |
0.4910 |
0.0000 |
|
0.4662 |
-0.1538 |
0.0000 |
| O3 |
-1.1826 |
0.7459 |
0.0000 |
|
0.3378 |
-1.3568 |
0.0000 |
| O4 |
0.4812 |
-0.7658 |
0.0000 |
|
-0.5765 |
0.6969 |
0.0000 |
| C5 |
-0.5045 |
-1.7999 |
0.0000 |
|
-1.8673 |
0.0849 |
0.0000 |
| H6 |
0.6921 |
2.5027 |
0.0000 |
|
2.5935 |
-0.1269 |
0.0000 |
| H7 |
1.7449 |
1.3567 |
0.8810 |
|
1.8350 |
1.2319 |
0.8810 |
| H8 |
1.7449 |
1.3567 |
-0.8810 |
|
1.8350 |
1.2319 |
-0.8810 |
| H9 |
0.0519 |
-2.7366 |
0.0000 |
|
-2.5825 |
0.9067 |
0.0000 |
| H10 |
-1.1358 |
-1.7277 |
0.8890 |
|
-1.9966 |
-0.5373 |
0.8890 |
| H11 |
-1.1358 |
-1.7277 |
-0.8890 |
|
-1.9966 |
-0.5373 |
-0.8890 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5008 |
2.4154 |
2.3503 |
3.6731 |
1.0891 |
1.0936 |
1.0936 |
4.3655 |
4.0313 |
4.0313 |
| C2 |
1.5008 |
|
1.2098 |
1.3457 |
2.3457 |
2.1274 |
2.1378 |
2.1378 |
3.2279 |
2.6463 |
2.6463 |
| O3 |
2.4154 |
1.2098 |
| 2.2480 |
2.6345 |
2.5692 |
3.1176 |
3.1176 |
3.6948 |
2.6288 |
2.6288 |
| O4 |
2.3503 |
1.3457 |
2.2480 |
|
1.4286 |
3.2753 |
2.6226 |
2.6226 |
2.0170 |
2.0809 |
2.0809 |
| C5 |
3.6731 |
2.3457 |
2.6345 |
1.4286 |
| 4.4658 |
3.9748 |
3.9748 |
1.0894 |
1.0928 |
1.0928 |
| H6 |
1.0891 |
2.1274 |
2.5692 |
3.2753 |
4.4658 |
| 1.7883 |
1.7883 |
5.2782 |
4.6933 |
4.6933 |
| H7 |
1.0936 |
2.1378 |
3.1176 |
2.6226 |
3.9748 |
1.7883 |
| 1.7620 |
4.5163 |
4.2204 |
4.5765 |
| H8 |
1.0936 |
2.1378 |
3.1176 |
2.6226 |
3.9748 |
1.7883 |
1.7620 |
| 4.5163 |
4.5765 |
4.2204 |
| H9 |
4.3655 |
3.2279 |
3.6948 |
2.0170 |
1.0894 |
5.2782 |
4.5163 |
4.5163 |
| 1.7941 |
1.7941 |
| H10 |
4.0313 |
2.6463 |
2.6288 |
2.0809 |
1.0928 |
4.6933 |
4.2204 |
4.5765 |
1.7941 |
| 1.7779 |
| H11 |
4.0313 |
2.6463 |
2.6288 |
2.0809 |
1.0928 |
4.6933 |
4.5765 |
4.2204 |
1.7941 |
1.7779 |
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Maximum atom distance is 5.2782Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
125.687 |
|
C1 |
C2 |
O4 |
111.198 |
|
C2 |
O4 |
C5 |
115.421 |
|
O3 |
C2 |
O4 |
123.115 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.432 |
|
C2 |
C1 |
H7 |
109.987 |
|
C2 |
C1 |
H8 |
109.987 |
|
O4 |
C5 |
H9 |
105.665 |
|
O4 |
C5 |
H10 |
110.538 |
|
O4 |
C5 |
H11 |
110.538 |
|
H6 |
C1 |
H7 |
110.034 |
|
H6 |
C1 |
H8 |
110.034 |
|
H7 |
C1 |
H8 |
107.343 |
|
H9 |
C5 |
H10 |
110.601 |
|
H9 |
C5 |
H11 |
110.601 |
|
H10 |
C5 |
H11 |
108.879 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.