|
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
HF/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2949 |
-0.0143 |
0.0000 |
|
-2.0871 |
0.9546 |
0.0000 |
| C2 |
-0.8849 |
-0.5400 |
0.0000 |
|
-1.0301 |
-0.1166 |
0.0000 |
| O3 |
0.0000 |
0.4469 |
0.0000 |
|
0.1884 |
0.4052 |
0.0000 |
| O4 |
-0.5863 |
-1.6903 |
0.0000 |
|
-1.2443 |
-1.2855 |
0.0000 |
| C5 |
1.3793 |
0.0924 |
0.0000 |
|
1.2896 |
-0.4978 |
0.0000 |
| C6 |
2.1783 |
1.3784 |
0.0000 |
|
2.5564 |
0.3315 |
0.0000 |
| H7 |
-2.9899 |
-0.8408 |
0.0000 |
|
-3.0656 |
0.4982 |
0.0000 |
| H8 |
-2.4544 |
0.6054 |
0.8748 |
|
-1.9704 |
1.5838 |
0.8748 |
| H9 |
-2.4544 |
0.6054 |
-0.8748 |
|
-1.9704 |
1.5838 |
-0.8748 |
| H10 |
1.5883 |
-0.5086 |
0.8744 |
|
1.2258 |
-1.1308 |
0.8744 |
| H11 |
1.5883 |
-0.5086 |
-0.8744 |
|
1.2258 |
-1.1308 |
-0.8744 |
| H12 |
3.2399 |
1.1535 |
0.0000 |
|
3.4243 |
-0.3200 |
0.0000 |
| H13 |
1.9532 |
1.9714 |
-0.8792 |
|
2.6023 |
0.9641 |
-0.8792 |
| H14 |
1.9532 |
1.9714 |
0.8792 |
|
2.6023 |
0.9641 |
0.8792 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5048 |
2.3408 |
2.3934 |
3.6757 |
4.6851 |
1.0798 |
1.0839 |
1.0839 |
4.0110 |
4.0110 |
5.6567 |
4.7711 |
4.7711 |
| C2 |
1.5048 |
|
1.3256 |
1.1884 |
2.3509 |
3.6144 |
2.1263 |
2.1309 |
2.1309 |
2.6234 |
2.6234 |
4.4590 |
3.8904 |
3.8904 |
| O3 |
2.3408 |
1.3256 |
| 2.2161 |
1.4241 |
2.3691 |
3.2554 |
2.6105 |
2.6105 |
2.0494 |
2.0494 |
3.3161 |
2.6291 |
2.6291 |
| O4 |
2.3934 |
1.1884 |
2.2161 |
| 2.6535 |
4.1303 |
2.5493 |
3.0863 |
3.0863 |
2.6248 |
2.6248 |
4.7673 |
4.5420 |
4.5420 |
| C5 |
3.6757 |
2.3509 |
1.4241 |
2.6535 |
|
1.5141 |
4.4677 |
3.9656 |
3.9656 |
1.0814 |
1.0814 |
2.1420 |
2.1525 |
2.1525 |
| C6 |
4.6851 |
3.6144 |
2.3691 |
4.1303 |
1.5141 |
| 5.6245 |
4.7776 |
4.7776 |
2.1618 |
2.1618 |
1.0852 |
1.0841 |
1.0841 |
| H7 |
1.0798 |
2.1263 |
3.2554 |
2.5493 |
4.4677 |
5.6245 |
| 1.7730 |
1.7730 |
4.6727 |
4.6727 |
6.5412 |
5.7546 |
5.7546 |
| H8 |
1.0839 |
2.1309 |
2.6105 |
3.0863 |
3.9656 |
4.7776 |
1.7730 |
| 1.7497 |
4.1934 |
4.5436 |
5.7872 |
4.9366 |
4.6145 |
| H9 |
1.0839 |
2.1309 |
2.6105 |
3.0863 |
3.9656 |
4.7776 |
1.7730 |
1.7497 |
| 4.5436 |
4.1934 |
5.7872 |
4.6145 |
4.9366 |
| H10 |
4.0110 |
2.6234 |
2.0494 |
2.6248 |
1.0814 |
2.1618 |
4.6727 |
4.1934 |
4.5436 |
| 1.7488 |
2.5011 |
3.0592 |
2.5067 |
| H11 |
4.0110 |
2.6234 |
2.0494 |
2.6248 |
1.0814 |
2.1618 |
4.6727 |
4.5436 |
4.1934 |
1.7488 |
| 2.5011 |
2.5067 |
3.0592 |
| H12 |
5.6567 |
4.4590 |
3.3161 |
4.7673 |
2.1420 |
1.0852 |
6.5412 |
5.7872 |
5.7872 |
2.5011 |
2.5011 |
| 1.7599 |
1.7599 |
| H13 |
4.7711 |
3.8904 |
2.6291 |
4.5420 |
2.1525 |
1.0841 |
5.7546 |
4.9366 |
4.6145 |
3.0592 |
2.5067 |
1.7599 |
| 1.7584 |
| H14 |
4.7711 |
3.8904 |
2.6291 |
4.5420 |
2.1525 |
1.0841 |
5.7546 |
4.6145 |
4.9366 |
2.5067 |
3.0592 |
1.7599 |
1.7584 |
|
Maximum atom distance is 6.5412Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
111.435 |
|
C1 |
C2 |
O4 |
125.002 |
|
C2 |
O3 |
C5 |
117.467 |
|
O3 |
C2 |
O4 |
123.563 |
|
O3 |
C5 |
C6 |
107.439 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
109.613 |
|
C2 |
C1 |
H8 |
109.731 |
|
C2 |
C1 |
H9 |
109.731 |
|
O3 |
C5 |
H10 |
108.999 |
|
O3 |
C5 |
H11 |
108.999 |
|
C5 |
C6 |
H12 |
109.895 |
|
C5 |
C6 |
H13 |
110.795 |
|
C5 |
C6 |
H14 |
110.795 |
|
C6 |
C5 |
H10 |
111.718 |
|
C6 |
C5 |
H11 |
111.718 |
|
H7 |
C1 |
H8 |
110.055 |
|
H7 |
C1 |
H9 |
110.055 |
|
H8 |
C1 |
H9 |
107.631 |
|
H10 |
C5 |
H11 |
107.914 |
|
H12 |
C6 |
H13 |
108.448 |
|
H12 |
C6 |
H14 |
108.448 |
|
H13 |
C6 |
H14 |
108.388 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.