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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 (Ethyl acetate)
1A' CS
1910171554
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 INChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N
B3LYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3259 |
0.0611 |
0.0000 |
|
-2.1129 |
0.9743 |
0.0000 |
| C2 |
-0.9342 |
-0.5330 |
0.0000 |
|
-1.0687 |
-0.1209 |
0.0000 |
| O3 |
0.0000 |
0.4862 |
0.0000 |
|
0.1919 |
0.4467 |
0.0000 |
| O4 |
-0.6244 |
-1.7188 |
0.0000 |
|
-1.2522 |
-1.3328 |
0.0000 |
| C5 |
1.4189 |
0.0462 |
0.0000 |
|
1.3219 |
-0.5177 |
0.0000 |
| C6 |
2.2447 |
1.3282 |
0.0000 |
|
2.5867 |
0.3343 |
0.0000 |
| H7 |
-3.0633 |
-0.7410 |
0.0000 |
|
-3.1070 |
0.5284 |
0.0000 |
| H8 |
-2.4536 |
0.6941 |
0.8834 |
|
-1.9804 |
1.6063 |
0.8834 |
| H9 |
-2.4536 |
0.6941 |
-0.8834 |
|
-1.9804 |
1.6063 |
-0.8834 |
| H10 |
1.6033 |
-0.5686 |
0.8855 |
|
1.2487 |
-1.1553 |
0.8855 |
| H11 |
1.6033 |
-0.5686 |
-0.8855 |
|
1.2487 |
-1.1553 |
-0.8855 |
| H12 |
3.3132 |
1.0897 |
0.0000 |
|
3.4743 |
-0.3067 |
0.0000 |
| H13 |
2.0127 |
1.9229 |
-0.8878 |
|
2.6083 |
0.9723 |
-0.8878 |
| H14 |
2.0127 |
1.9229 |
0.8878 |
|
2.6083 |
0.9723 |
0.8878 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5132 |
2.3645 |
2.4624 |
3.7449 |
4.7430 |
1.0895 |
1.0943 |
1.0943 |
4.0767 |
4.0767 |
5.7322 |
4.8040 |
4.8040 |
| C2 |
1.5132 |
|
1.3826 |
1.2257 |
2.4233 |
3.6837 |
2.1392 |
2.1436 |
2.1436 |
2.6878 |
2.6878 |
4.5468 |
3.9375 |
3.9375 |
| O3 |
2.3645 |
1.3826 |
| 2.2918 |
1.4856 |
2.3974 |
3.3000 |
2.6161 |
2.6161 |
2.1136 |
2.1136 |
3.3677 |
2.6274 |
2.6274 |
| O4 |
2.4624 |
1.2257 |
2.2918 |
| 2.7001 |
4.1853 |
2.6276 |
3.1542 |
3.1542 |
2.6589 |
2.6589 |
4.8366 |
4.5831 |
4.5831 |
| C5 |
3.7449 |
2.4233 |
1.4856 |
2.7001 |
|
1.5250 |
4.5508 |
4.0245 |
4.0245 |
1.0937 |
1.0937 |
2.1627 |
2.1594 |
2.1594 |
| C6 |
4.7430 |
3.6837 |
2.3974 |
4.1853 |
1.5250 |
| 5.6971 |
4.8226 |
4.8226 |
2.1894 |
2.1894 |
1.0948 |
1.0935 |
1.0935 |
| H7 |
1.0895 |
2.1392 |
3.3000 |
2.6276 |
4.5508 |
5.6971 |
| 1.7921 |
1.7921 |
4.7530 |
4.7530 |
6.6341 |
5.8009 |
5.8009 |
| H8 |
1.0943 |
2.1436 |
2.6161 |
3.1542 |
4.0245 |
4.8226 |
1.7921 |
| 1.7669 |
4.2489 |
4.6025 |
5.8475 |
4.9594 |
4.6323 |
| H9 |
1.0943 |
2.1436 |
2.6161 |
3.1542 |
4.0245 |
4.8226 |
1.7921 |
1.7669 |
| 4.6025 |
4.2489 |
5.8475 |
4.6323 |
4.9594 |
| H10 |
4.0767 |
2.6878 |
2.1136 |
2.6589 |
1.0937 |
2.1894 |
4.7530 |
4.2489 |
4.6025 |
| 1.7710 |
2.5412 |
3.0855 |
2.5250 |
| H11 |
4.0767 |
2.6878 |
2.1136 |
2.6589 |
1.0937 |
2.1894 |
4.7530 |
4.6025 |
4.2489 |
1.7710 |
| 2.5412 |
2.5250 |
3.0855 |
| H12 |
5.7322 |
4.5468 |
3.3677 |
4.8366 |
2.1627 |
1.0948 |
6.6341 |
5.8475 |
5.8475 |
2.5412 |
2.5412 |
| 1.7816 |
1.7816 |
| H13 |
4.8040 |
3.9375 |
2.6274 |
4.5831 |
2.1594 |
1.0935 |
5.8009 |
4.9594 |
4.6323 |
3.0855 |
2.5250 |
1.7816 |
| 1.7757 |
| H14 |
4.8040 |
3.9375 |
2.6274 |
4.5831 |
2.1594 |
1.0935 |
5.8009 |
4.6323 |
4.9594 |
2.5250 |
3.0855 |
1.7816 |
1.7757 |
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Maximum atom distance is 6.6341Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
109.391 |
|
C1 |
C2 |
O4 |
127.759 |
|
C2 |
O3 |
C5 |
115.279 |
|
O3 |
C2 |
O4 |
122.850 |
|
O3 |
C5 |
C6 |
105.557 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
109.474 |
|
C2 |
C1 |
H8 |
109.539 |
|
C2 |
C1 |
H9 |
109.539 |
|
O3 |
C5 |
H10 |
109.121 |
|
O3 |
C5 |
H11 |
109.121 |
|
C5 |
C6 |
H12 |
110.203 |
|
C5 |
C6 |
H13 |
110.018 |
|
C5 |
C6 |
H14 |
110.018 |
|
C6 |
C5 |
H10 |
112.412 |
|
C6 |
C5 |
H11 |
112.412 |
|
H7 |
C1 |
H8 |
110.295 |
|
H7 |
C1 |
H9 |
110.295 |
|
H8 |
C1 |
H9 |
107.672 |
|
H10 |
C5 |
H11 |
108.128 |
|
H12 |
C6 |
H13 |
109.001 |
|
H12 |
C6 |
H14 |
109.001 |
|
H13 |
C6 |
H14 |
108.565 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.