|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H8O2 (Ethyl acetate)
1A' CS
1910171554
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 INChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N
wB97X-D/cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3020 |
0.0197 |
0.0000 |
|
2.0982 |
-0.9471 |
0.0000 |
| C2 |
-0.9008 |
-0.5229 |
0.0000 |
|
1.0352 |
0.1149 |
0.0000 |
| O3 |
0.0000 |
0.4680 |
0.0000 |
|
-0.1889 |
-0.4282 |
0.0000 |
| O4 |
-0.6064 |
-1.6862 |
0.0000 |
|
1.2354 |
1.2980 |
0.0000 |
| C5 |
1.3775 |
0.0748 |
0.0000 |
|
-1.2905 |
0.4875 |
0.0000 |
| C6 |
2.2150 |
1.3298 |
0.0000 |
|
-2.5633 |
-0.3227 |
0.0000 |
| H7 |
-3.0093 |
-0.8026 |
0.0000 |
|
3.0772 |
-0.4802 |
0.0000 |
| H8 |
-2.4563 |
0.6448 |
0.8780 |
|
1.9871 |
-1.5813 |
0.8780 |
| H9 |
-2.4563 |
0.6448 |
-0.8780 |
|
1.9871 |
-1.5813 |
-0.8780 |
| H10 |
1.5694 |
-0.5400 |
0.8794 |
|
-1.2180 |
1.1275 |
0.8794 |
| H11 |
1.5694 |
-0.5400 |
-0.8794 |
|
-1.2180 |
1.1275 |
-0.8794 |
| H12 |
3.2716 |
1.0650 |
0.0000 |
|
-3.4232 |
0.3460 |
0.0000 |
| H13 |
2.0122 |
1.9328 |
-0.8837 |
|
-2.6212 |
-0.9563 |
-0.8837 |
| H14 |
2.0122 |
1.9328 |
0.8837 |
|
-2.6212 |
-0.9563 |
0.8837 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5026 |
2.3452 |
2.4052 |
3.6798 |
4.7031 |
1.0846 |
1.0888 |
1.0888 |
4.0092 |
4.0092 |
5.6708 |
4.8014 |
4.8014 |
| C2 |
1.5026 |
|
1.3391 |
1.1999 |
2.3553 |
3.6250 |
2.1270 |
2.1341 |
2.1341 |
2.6221 |
2.6221 |
4.4643 |
3.9112 |
3.9112 |
| O3 |
2.3452 |
1.3391 |
| 2.2379 |
1.4325 |
2.3767 |
3.2665 |
2.6145 |
2.6145 |
2.0621 |
2.0621 |
3.3257 |
2.6412 |
2.6412 |
| O4 |
2.4052 |
1.1999 |
2.2379 |
| 2.6527 |
4.1299 |
2.5602 |
3.1027 |
3.1027 |
2.6117 |
2.6117 |
4.7548 |
4.5536 |
4.5536 |
| C5 |
3.6798 |
2.3553 |
1.4325 |
2.6527 |
|
1.5088 |
4.4736 |
3.9741 |
3.9741 |
1.0900 |
1.0900 |
2.1374 |
2.1532 |
2.1532 |
| C6 |
4.7031 |
3.6250 |
2.3767 |
4.1299 |
1.5088 |
| 5.6427 |
4.8022 |
4.8022 |
2.1647 |
2.1647 |
1.0893 |
1.0889 |
1.0889 |
| H7 |
1.0846 |
2.1270 |
3.2665 |
2.5602 |
4.4736 |
5.6427 |
| 1.7809 |
1.7809 |
4.6697 |
4.6697 |
6.5527 |
5.7861 |
5.7861 |
| H8 |
1.0888 |
2.1341 |
2.6145 |
3.1027 |
3.9741 |
4.8022 |
1.7809 |
| 1.7560 |
4.1964 |
4.5496 |
5.8101 |
4.9730 |
4.6505 |
| H9 |
1.0888 |
2.1341 |
2.6145 |
3.1027 |
3.9741 |
4.8022 |
1.7809 |
1.7560 |
| 4.5496 |
4.1964 |
5.8101 |
4.6505 |
4.9730 |
| H10 |
4.0092 |
2.6221 |
2.0621 |
2.6117 |
1.0900 |
2.1647 |
4.6697 |
4.1964 |
4.5496 |
| 1.7587 |
2.4994 |
3.0691 |
2.5122 |
| H11 |
4.0092 |
2.6221 |
2.0621 |
2.6117 |
1.0900 |
2.1647 |
4.6697 |
4.5496 |
4.1964 |
1.7587 |
| 2.4994 |
2.5122 |
3.0691 |
| H12 |
5.6708 |
4.4643 |
3.3257 |
4.7548 |
2.1374 |
1.0893 |
6.5527 |
5.8101 |
5.8101 |
2.4994 |
2.4994 |
| 1.7664 |
1.7664 |
| H13 |
4.8014 |
3.9112 |
2.6412 |
4.5536 |
2.1532 |
1.0889 |
5.7861 |
4.9730 |
4.6505 |
3.0691 |
2.5122 |
1.7664 |
| 1.7674 |
| H14 |
4.8014 |
3.9112 |
2.6412 |
4.5536 |
2.1532 |
1.0889 |
5.7861 |
4.6505 |
4.9730 |
2.5122 |
3.0691 |
1.7664 |
1.7674 |
|
Maximum atom distance is 6.5527Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
111.104 |
|
C1 |
C2 |
O4 |
125.368 |
|
C2 |
O3 |
C5 |
116.339 |
|
O3 |
C2 |
O4 |
123.528 |
|
O3 |
C5 |
C6 |
107.784 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
109.535 |
|
C2 |
C1 |
H8 |
109.848 |
|
C2 |
C1 |
H9 |
109.848 |
|
O3 |
C5 |
H10 |
108.914 |
|
O3 |
C5 |
H11 |
108.914 |
|
C5 |
C6 |
H12 |
109.648 |
|
C5 |
C6 |
H13 |
110.936 |
|
C5 |
C6 |
H14 |
110.936 |
|
C6 |
C5 |
H10 |
111.801 |
|
C6 |
C5 |
H11 |
111.801 |
|
H7 |
C1 |
H8 |
110.049 |
|
H7 |
C1 |
H9 |
110.049 |
|
H8 |
C1 |
H9 |
107.487 |
|
H10 |
C5 |
H11 |
107.564 |
|
H12 |
C6 |
H13 |
108.374 |
|
H12 |
C6 |
H14 |
108.374 |
|
H13 |
C6 |
H14 |
108.495 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.