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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
B3LYP/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3191 |
0.0218 |
0.0000 |
|
-2.1150 |
0.9516 |
0.0000 |
| C2 |
-0.9129 |
-0.5233 |
0.0000 |
|
-1.0462 |
-0.1125 |
0.0000 |
| O3 |
0.0000 |
0.4769 |
0.0000 |
|
0.1916 |
0.4367 |
0.0000 |
| O4 |
-0.6148 |
-1.6988 |
0.0000 |
|
-1.2454 |
-1.3088 |
0.0000 |
| C5 |
1.3930 |
0.0728 |
0.0000 |
|
1.3049 |
-0.4929 |
0.0000 |
| C6 |
2.2355 |
1.3334 |
0.0000 |
|
2.5829 |
0.3230 |
0.0000 |
| H7 |
-3.0300 |
-0.8092 |
0.0000 |
|
-3.0998 |
0.4761 |
0.0000 |
| H8 |
-2.4766 |
0.6524 |
0.8852 |
|
-2.0059 |
1.5923 |
0.8852 |
| H9 |
-2.4766 |
0.6524 |
-0.8852 |
|
-2.0059 |
1.5923 |
-0.8852 |
| H10 |
1.5767 |
-0.5472 |
0.8873 |
|
1.2240 |
-1.1345 |
0.8873 |
| H11 |
1.5767 |
-0.5472 |
-0.8873 |
|
1.2240 |
-1.1345 |
-0.8873 |
| H12 |
3.3003 |
1.0619 |
0.0000 |
|
3.4489 |
-0.3533 |
0.0000 |
| H13 |
2.0344 |
1.9423 |
-0.8914 |
|
2.6433 |
0.9614 |
-0.8914 |
| H14 |
2.0344 |
1.9423 |
0.8914 |
|
2.6433 |
0.9614 |
0.8914 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5082 |
2.3634 |
2.4218 |
3.7125 |
4.7397 |
1.0935 |
1.0982 |
1.0982 |
4.0359 |
4.0359 |
5.7149 |
4.8411 |
4.8411 |
| C2 |
1.5082 |
|
1.3541 |
1.2128 |
2.3817 |
3.6551 |
2.1363 |
2.1473 |
2.1473 |
2.6431 |
2.6431 |
4.5016 |
3.9446 |
3.9446 |
| O3 |
2.3634 |
1.3541 |
| 2.2609 |
1.4504 |
2.3940 |
3.2916 |
2.6359 |
2.6359 |
2.0789 |
2.0789 |
3.3518 |
2.6610 |
2.6610 |
| O4 |
2.4218 |
1.2128 |
2.2609 |
| 2.6777 |
4.1616 |
2.5738 |
3.1270 |
3.1270 |
2.6298 |
2.6298 |
4.7906 |
4.5902 |
4.5902 |
| C5 |
3.7125 |
2.3817 |
1.4504 |
2.6777 |
|
1.5162 |
4.5101 |
4.0116 |
4.0116 |
1.0980 |
1.0980 |
2.1485 |
2.1681 |
2.1681 |
| C6 |
4.7397 |
3.6551 |
2.3940 |
4.1616 |
1.5162 |
| 5.6847 |
4.8426 |
4.8426 |
2.1813 |
2.1813 |
1.0988 |
1.0981 |
1.0981 |
| H7 |
1.0935 |
2.1363 |
3.2916 |
2.5738 |
4.5101 |
5.6847 |
| 1.7961 |
1.7961 |
4.6986 |
4.6986 |
6.6010 |
5.8320 |
5.8320 |
| H8 |
1.0982 |
2.1473 |
2.6359 |
3.1270 |
4.0116 |
4.8426 |
1.7961 |
| 1.7705 |
4.2270 |
4.5836 |
5.8586 |
5.0169 |
4.6917 |
| H9 |
1.0982 |
2.1473 |
2.6359 |
3.1270 |
4.0116 |
4.8426 |
1.7961 |
1.7705 |
| 4.5836 |
4.2270 |
5.8586 |
4.6917 |
5.0169 |
| H10 |
4.0359 |
2.6431 |
2.0789 |
2.6298 |
1.0980 |
2.1813 |
4.6986 |
4.2270 |
4.5836 |
| 1.7746 |
2.5194 |
3.0937 |
2.5312 |
| H11 |
4.0359 |
2.6431 |
2.0789 |
2.6298 |
1.0980 |
2.1813 |
4.6986 |
4.5836 |
4.2270 |
1.7746 |
| 2.5194 |
2.5312 |
3.0937 |
| H12 |
5.7149 |
4.5016 |
3.3518 |
4.7906 |
2.1485 |
1.0988 |
6.6010 |
5.8586 |
5.8586 |
2.5194 |
2.5194 |
| 1.7811 |
1.7811 |
| H13 |
4.8411 |
3.9446 |
2.6610 |
4.5902 |
2.1681 |
1.0981 |
5.8320 |
5.0169 |
4.6917 |
3.0937 |
2.5312 |
1.7811 |
| 1.7829 |
| H14 |
4.8411 |
3.9446 |
2.6610 |
4.5902 |
2.1681 |
1.0981 |
5.8320 |
4.6917 |
5.0169 |
2.5312 |
3.0937 |
1.7811 |
1.7829 |
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Maximum atom distance is 6.6010Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
111.203 |
|
C1 |
C2 |
O4 |
125.417 |
|
C2 |
O3 |
C5 |
116.215 |
|
O3 |
C2 |
O4 |
123.380 |
|
O3 |
C5 |
C6 |
107.583 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
109.359 |
|
C2 |
C1 |
H8 |
109.949 |
|
C2 |
C1 |
H9 |
109.949 |
|
O3 |
C5 |
H10 |
108.541 |
|
O3 |
C5 |
H11 |
108.541 |
|
C5 |
C6 |
H12 |
109.455 |
|
C5 |
C6 |
H13 |
111.051 |
|
C5 |
C6 |
H14 |
111.051 |
|
C6 |
C5 |
H10 |
112.122 |
|
C6 |
C5 |
H11 |
112.122 |
|
H7 |
C1 |
H8 |
110.070 |
|
H7 |
C1 |
H9 |
110.070 |
|
H8 |
C1 |
H9 |
107.425 |
|
H10 |
C5 |
H11 |
107.826 |
|
H12 |
C6 |
H13 |
108.328 |
|
H12 |
C6 |
H14 |
108.328 |
|
H13 |
C6 |
H14 |
108.544 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.