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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
BLYP/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.8174 |
-0.5310 |
0.0028 |
|
0.0857 |
-1.8914 |
0.0028 |
| C2 |
-0.4725 |
0.1783 |
-0.0080 |
|
0.3216 |
-0.3894 |
-0.0080 |
| O3 |
-0.3022 |
1.3932 |
-0.0009 |
|
1.4160 |
0.1648 |
-0.0009 |
| O4 |
0.5596 |
-0.7303 |
-0.0112 |
|
-0.8721 |
0.2931 |
-0.0112 |
| C5 |
1.9043 |
-0.1586 |
0.0072 |
|
-0.7662 |
1.7505 |
0.0072 |
| H6 |
-2.6139 |
0.1973 |
-0.1933 |
|
1.0325 |
-2.4095 |
-0.1933 |
| H7 |
-1.8416 |
-1.3369 |
-0.7460 |
|
-0.6691 |
-2.1751 |
-0.7460 |
| H8 |
-1.9829 |
-0.9920 |
0.9905 |
|
-0.2971 |
-2.1973 |
0.9905 |
| H9 |
2.5804 |
-1.0219 |
-0.0000 |
|
-1.8019 |
2.1110 |
-0.0000 |
| H10 |
2.0632 |
0.4720 |
-0.8796 |
|
-0.2210 |
2.1049 |
-0.8796 |
| H11 |
2.0498 |
0.4462 |
0.9141 |
|
-0.2410 |
2.0839 |
0.9141 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5205 |
2.4491 |
2.3853 |
3.7403 |
1.0970 |
1.1004 |
1.1026 |
4.4252 |
4.1041 |
4.0915 |
| C2 |
1.5205 |
|
1.2268 |
1.3750 |
2.4006 |
2.1495 |
2.1714 |
2.1560 |
3.2804 |
2.6973 |
2.6989 |
| O3 |
2.4491 |
1.2268 |
| 2.2917 |
2.6975 |
2.6098 |
3.2215 |
3.0817 |
3.7606 |
2.6862 |
2.6955 |
| O4 |
2.3853 |
1.3750 |
2.2917 |
|
1.4613 |
3.3113 |
2.5833 |
2.7452 |
2.0418 |
2.1120 |
2.1122 |
| C5 |
3.7403 |
2.4006 |
2.6975 |
1.4613 |
| 4.5366 |
3.9984 |
4.0954 |
1.0966 |
1.0997 |
1.0998 |
| H6 |
1.0970 |
2.1495 |
2.6098 |
3.3113 |
4.5366 |
| 1.8044 |
1.7928 |
5.3391 |
4.7352 |
4.7999 |
| H7 |
1.1004 |
2.1714 |
3.2215 |
2.5833 |
3.9984 |
1.8044 |
| 1.7761 |
4.4956 |
4.3056 |
4.5911 |
| H8 |
1.1026 |
2.1560 |
3.0817 |
2.7452 |
4.0954 |
1.7928 |
1.7761 |
| 4.6697 |
4.6917 |
4.2822 |
| H9 |
4.4252 |
3.2804 |
3.7606 |
2.0418 |
1.0966 |
5.3391 |
4.4956 |
4.6697 |
| 1.8092 |
1.8091 |
| H10 |
4.1041 |
2.6973 |
2.6862 |
2.1120 |
1.0997 |
4.7352 |
4.3056 |
4.6917 |
1.8092 |
| 1.7940 |
| H11 |
4.0915 |
2.6989 |
2.6955 |
2.1122 |
1.0998 |
4.7999 |
4.5911 |
4.2822 |
1.8091 |
1.7940 |
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Maximum atom distance is 5.3391Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
125.778 |
|
C1 |
C2 |
O4 |
110.835 |
|
C2 |
O4 |
C5 |
115.601 |
|
O3 |
C2 |
O4 |
123.383 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
109.350 |
|
C2 |
C1 |
H7 |
110.872 |
|
C2 |
C1 |
H8 |
109.527 |
|
O4 |
C5 |
H9 |
105.027 |
|
O4 |
C5 |
H10 |
110.317 |
|
O4 |
C5 |
H11 |
110.321 |
|
H6 |
C1 |
H7 |
110.404 |
|
H6 |
C1 |
H8 |
109.193 |
|
H7 |
C1 |
H8 |
107.459 |
|
H9 |
C5 |
H10 |
110.921 |
|
H9 |
C5 |
H11 |
110.901 |
|
H10 |
C5 |
H11 |
109.301 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.