|
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
B1B95/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3695 |
0.1115 |
0.0000 |
|
-2.1794 |
0.9365 |
0.0000 |
| C2 |
-0.9447 |
-0.4924 |
0.0000 |
|
-1.0574 |
-0.1293 |
0.0000 |
| O3 |
0.0000 |
0.5630 |
0.0000 |
|
0.1977 |
0.5271 |
0.0000 |
| O4 |
-0.6328 |
-1.6961 |
0.0000 |
|
-1.1882 |
-1.3658 |
0.0000 |
| C5 |
1.3662 |
0.0157 |
0.0000 |
|
1.2847 |
-0.4651 |
0.0000 |
| C6 |
2.3460 |
1.2058 |
0.0000 |
|
2.6200 |
0.3051 |
0.0000 |
| H7 |
-3.1093 |
-0.6973 |
0.0000 |
|
-3.1561 |
0.4391 |
0.0000 |
| H8 |
-2.5161 |
0.7374 |
0.8900 |
|
-2.0969 |
1.5740 |
0.8900 |
| H9 |
-2.5161 |
0.7374 |
-0.8900 |
|
-2.0969 |
1.5740 |
-0.8900 |
| H10 |
1.5229 |
-0.6227 |
0.8923 |
|
1.2072 |
-1.1179 |
0.8923 |
| H11 |
1.5229 |
-0.6227 |
-0.8923 |
|
1.2072 |
-1.1179 |
-0.8923 |
| H12 |
3.3785 |
0.8347 |
0.0000 |
|
3.4565 |
-0.4049 |
0.0000 |
| H13 |
2.1957 |
1.8274 |
-0.8909 |
|
2.6976 |
0.9399 |
-0.8909 |
| H14 |
2.1957 |
1.8274 |
0.8909 |
|
2.6976 |
0.9399 |
0.8909 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5475 |
2.4121 |
2.5066 |
3.7369 |
4.8408 |
1.0961 |
1.0979 |
1.0979 |
4.0603 |
4.0603 |
5.7933 |
4.9578 |
4.9578 |
| C2 |
1.5475 |
|
1.4164 |
1.2434 |
2.3661 |
3.7030 |
2.1743 |
2.1849 |
2.1849 |
2.6272 |
2.6272 |
4.5223 |
4.0047 |
4.0047 |
| O3 |
2.4121 |
1.4164 |
| 2.3460 |
1.4717 |
2.4325 |
3.3550 |
2.6746 |
2.6746 |
2.1264 |
2.1264 |
3.3894 |
2.6859 |
2.6859 |
| O4 |
2.5066 |
1.2434 |
2.3460 |
| 2.6318 |
4.1586 |
2.6703 |
3.2032 |
3.2032 |
2.5682 |
2.5682 |
4.7430 |
4.6054 |
4.6054 |
| C5 |
3.7369 |
2.3661 |
1.4717 |
2.6318 |
|
1.5415 |
4.5319 |
4.0478 |
4.0478 |
1.1084 |
1.1084 |
2.1726 |
2.1827 |
2.1827 |
| C6 |
4.8408 |
3.7030 |
2.4325 |
4.1586 |
1.5415 |
| 5.7777 |
4.9650 |
4.9650 |
2.1948 |
2.1948 |
1.0971 |
1.0967 |
1.0967 |
| H7 |
1.0961 |
2.1743 |
3.3550 |
2.6703 |
4.5319 |
5.7777 |
| 1.7895 |
1.7895 |
4.7180 |
4.7180 |
6.6662 |
5.9423 |
5.9423 |
| H8 |
1.0979 |
2.1849 |
2.6746 |
3.2032 |
4.0478 |
4.9650 |
1.7895 |
| 1.7800 |
4.2619 |
4.6196 |
5.9622 |
5.1537 |
4.8362 |
| H9 |
1.0979 |
2.1849 |
2.6746 |
3.2032 |
4.0478 |
4.9650 |
1.7895 |
1.7800 |
| 4.6196 |
4.2619 |
5.9622 |
4.8362 |
5.1537 |
| H10 |
4.0603 |
2.6272 |
2.1264 |
2.5682 |
1.1084 |
2.1948 |
4.7180 |
4.2619 |
4.6196 |
| 1.7846 |
2.5226 |
3.1042 |
2.5409 |
| H11 |
4.0603 |
2.6272 |
2.1264 |
2.5682 |
1.1084 |
2.1948 |
4.7180 |
4.6196 |
4.2619 |
1.7846 |
| 2.5226 |
2.5409 |
3.1042 |
| H12 |
5.7933 |
4.5223 |
3.3894 |
4.7430 |
2.1726 |
1.0971 |
6.6662 |
5.9622 |
5.9622 |
2.5226 |
2.5226 |
| 1.7828 |
1.7828 |
| H13 |
4.9578 |
4.0047 |
2.6859 |
4.6054 |
2.1827 |
1.0967 |
5.9423 |
5.1537 |
4.8362 |
3.1042 |
2.5409 |
1.7828 |
| 1.7819 |
| H14 |
4.9578 |
4.0047 |
2.6859 |
4.6054 |
2.1827 |
1.0967 |
5.9423 |
4.8362 |
5.1537 |
2.5409 |
3.1042 |
1.7828 |
1.7819 |
|
Maximum atom distance is 6.6662Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
108.862 |
|
C1 |
C2 |
O4 |
127.495 |
|
C2 |
O3 |
C5 |
110.004 |
|
O3 |
C2 |
O4 |
123.643 |
|
O3 |
C5 |
C6 |
107.638 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
109.479 |
|
C2 |
C1 |
H8 |
110.206 |
|
C2 |
C1 |
H9 |
110.206 |
|
O3 |
C5 |
H10 |
110.211 |
|
O3 |
C5 |
H11 |
110.211 |
|
C5 |
C6 |
H12 |
109.701 |
|
C5 |
C6 |
H13 |
110.518 |
|
C5 |
C6 |
H14 |
110.518 |
|
C6 |
C5 |
H10 |
110.784 |
|
C6 |
C5 |
H11 |
110.784 |
|
H7 |
C1 |
H8 |
109.301 |
|
H7 |
C1 |
H9 |
109.301 |
|
H8 |
C1 |
H9 |
108.323 |
|
H10 |
C5 |
H11 |
107.234 |
|
H12 |
C6 |
H13 |
108.702 |
|
H12 |
C6 |
H14 |
108.702 |
|
H13 |
C6 |
H14 |
108.653 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.