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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 C4H8O2 (Ethyl acetate)
1A' CS
1910171554
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 INChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3315 |
0.0424 |
0.0000 |
|
-2.1243 |
0.9616 |
0.0000 |
| C2 |
-0.9197 |
-0.5276 |
0.0000 |
|
-1.0534 |
-0.1205 |
0.0000 |
| O3 |
0.0000 |
0.4867 |
0.0000 |
|
0.1926 |
0.4470 |
0.0000 |
| O4 |
-0.6270 |
-1.7091 |
0.0000 |
|
-1.2522 |
-1.3214 |
0.0000 |
| C5 |
1.3984 |
0.0631 |
0.0000 |
|
1.3092 |
-0.4955 |
0.0000 |
| C6 |
2.2593 |
1.3239 |
0.0000 |
|
2.5988 |
0.3218 |
0.0000 |
| H7 |
-3.0554 |
-0.7805 |
0.0000 |
|
-3.1149 |
0.4924 |
0.0000 |
| H8 |
-2.4864 |
0.6773 |
0.8857 |
|
-2.0154 |
1.6059 |
0.8857 |
| H9 |
-2.4864 |
0.6773 |
-0.8857 |
|
-2.0154 |
1.6059 |
-0.8857 |
| H10 |
1.5788 |
-0.5641 |
0.8876 |
|
1.2267 |
-1.1428 |
0.8876 |
| H11 |
1.5788 |
-0.5641 |
-0.8876 |
|
1.2267 |
-1.1428 |
-0.8876 |
| H12 |
3.3250 |
1.0471 |
0.0000 |
|
3.4679 |
-0.3542 |
0.0000 |
| H13 |
2.0612 |
1.9373 |
-0.8920 |
|
2.6596 |
0.9634 |
-0.8920 |
| H14 |
2.0612 |
1.9373 |
0.8920 |
|
2.6596 |
0.9634 |
0.8920 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5225 |
2.3734 |
2.4440 |
3.7299 |
4.7662 |
1.0960 |
1.1007 |
1.1007 |
4.0554 |
4.0554 |
5.7450 |
4.8664 |
4.8664 |
| C2 |
1.5225 |
|
1.3692 |
1.2172 |
2.3922 |
3.6788 |
2.1507 |
2.1658 |
2.1658 |
2.6517 |
2.6517 |
4.5273 |
3.9695 |
3.9695 |
| O3 |
2.3734 |
1.3692 |
| 2.2836 |
1.4612 |
2.4094 |
3.3078 |
2.6464 |
2.6464 |
2.0940 |
2.0940 |
3.3719 |
2.6737 |
2.6737 |
| O4 |
2.4440 |
1.2172 |
2.2836 |
| 2.6913 |
4.1869 |
2.5999 |
3.1523 |
3.1523 |
2.6390 |
2.6390 |
4.8181 |
4.6172 |
4.6172 |
| C5 |
3.7299 |
2.3922 |
1.4612 |
2.6913 |
|
1.5267 |
4.5330 |
4.0316 |
4.0316 |
1.1017 |
1.1017 |
2.1633 |
2.1789 |
2.1789 |
| C6 |
4.7662 |
3.6788 |
2.4094 |
4.1869 |
1.5267 |
| 5.7162 |
4.8708 |
4.8708 |
2.1944 |
2.1944 |
1.1011 |
1.1005 |
1.1005 |
| H7 |
1.0960 |
2.1507 |
3.3078 |
2.5999 |
4.5330 |
5.7162 |
| 1.7981 |
1.7981 |
4.7234 |
4.7234 |
6.6370 |
5.8619 |
5.8619 |
| H8 |
1.1007 |
2.1658 |
2.6464 |
3.1523 |
4.0316 |
4.8708 |
1.7981 |
| 1.7715 |
4.2506 |
4.6056 |
5.8901 |
5.0428 |
4.7190 |
| H9 |
1.1007 |
2.1658 |
2.6464 |
3.1523 |
4.0316 |
4.8708 |
1.7981 |
1.7715 |
| 4.6056 |
4.2506 |
5.8901 |
4.7190 |
5.0428 |
| H10 |
4.0554 |
2.6517 |
2.0940 |
2.6390 |
1.1017 |
2.1944 |
4.7234 |
4.2506 |
4.6056 |
| 1.7752 |
2.5363 |
3.1075 |
2.5475 |
| H11 |
4.0554 |
2.6517 |
2.0940 |
2.6390 |
1.1017 |
2.1944 |
4.7234 |
4.6056 |
4.2506 |
1.7752 |
| 2.5363 |
2.5475 |
3.1075 |
| H12 |
5.7450 |
4.5273 |
3.3719 |
4.8181 |
2.1633 |
1.1011 |
6.6370 |
5.8901 |
5.8901 |
2.5363 |
2.5363 |
| 1.7847 |
1.7847 |
| H13 |
4.8664 |
3.9695 |
2.6737 |
4.6172 |
2.1789 |
1.1005 |
5.8619 |
5.0428 |
4.7190 |
3.1075 |
2.5475 |
1.7847 |
| 1.7840 |
| H14 |
4.8664 |
3.9695 |
2.6737 |
4.6172 |
2.1789 |
1.1005 |
5.8619 |
4.7190 |
5.0428 |
2.5475 |
3.1075 |
1.7847 |
1.7840 |
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Maximum atom distance is 6.6370Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
110.213 |
|
C1 |
C2 |
O4 |
125.900 |
|
C2 |
O3 |
C5 |
115.345 |
|
O3 |
C2 |
O4 |
123.888 |
|
O3 |
C5 |
C6 |
107.470 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
109.355 |
|
C2 |
C1 |
H8 |
110.273 |
|
C2 |
C1 |
H9 |
110.273 |
|
O3 |
C5 |
H10 |
108.770 |
|
O3 |
C5 |
H11 |
108.770 |
|
C5 |
C6 |
H12 |
109.761 |
|
C5 |
C6 |
H13 |
111.028 |
|
C5 |
C6 |
H14 |
111.028 |
|
C6 |
C5 |
H10 |
112.198 |
|
C6 |
C5 |
H11 |
112.198 |
|
H7 |
C1 |
H8 |
109.878 |
|
H7 |
C1 |
H9 |
109.878 |
|
H8 |
C1 |
H9 |
107.162 |
|
H10 |
C5 |
H11 |
107.350 |
|
H12 |
C6 |
H13 |
108.319 |
|
H12 |
C6 |
H14 |
108.319 |
|
H13 |
C6 |
H14 |
108.297 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.