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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
HF/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2933 |
-0.0147 |
0.0000 |
|
-2.0866 |
0.9516 |
0.0000 |
| C2 |
-0.8849 |
-0.5382 |
0.0000 |
|
-1.0292 |
-0.1159 |
0.0000 |
| O3 |
0.0000 |
0.4425 |
0.0000 |
|
0.1862 |
0.4014 |
0.0000 |
| O4 |
-0.5905 |
-1.6851 |
0.0000 |
|
-1.2447 |
-1.2802 |
0.0000 |
| C5 |
1.3784 |
0.0945 |
0.0000 |
|
1.2902 |
-0.4942 |
0.0000 |
| C6 |
2.1793 |
1.3755 |
0.0000 |
|
2.5558 |
0.3310 |
0.0000 |
| H7 |
-2.9862 |
-0.8402 |
0.0000 |
|
-3.0625 |
0.4941 |
0.0000 |
| H8 |
-2.4502 |
0.6042 |
0.8739 |
|
-1.9686 |
1.5790 |
0.8739 |
| H9 |
-2.4502 |
0.6042 |
-0.8739 |
|
-1.9686 |
1.5790 |
-0.8739 |
| H10 |
1.5892 |
-0.5059 |
0.8736 |
|
1.2289 |
-1.1276 |
0.8736 |
| H11 |
1.5892 |
-0.5059 |
-0.8736 |
|
1.2289 |
-1.1276 |
-0.8736 |
| H12 |
3.2376 |
1.1430 |
0.0000 |
|
3.4180 |
-0.3252 |
0.0000 |
| H13 |
1.9591 |
1.9690 |
-0.8784 |
|
2.6058 |
0.9620 |
-0.8784 |
| H14 |
1.9591 |
1.9690 |
0.8784 |
|
2.6058 |
0.9620 |
0.8784 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5025 |
2.3384 |
2.3853 |
3.6733 |
4.6837 |
1.0778 |
1.0823 |
1.0823 |
4.0098 |
4.0098 |
5.6507 |
4.7739 |
4.7739 |
| C2 |
1.5025 |
|
1.3209 |
1.1841 |
2.3501 |
3.6127 |
2.1228 |
2.1257 |
2.1257 |
2.6241 |
2.6241 |
4.4521 |
3.8918 |
3.8918 |
| O3 |
2.3384 |
1.3209 |
| 2.2080 |
1.4216 |
2.3706 |
3.2500 |
2.6064 |
2.6064 |
2.0465 |
2.0465 |
3.3125 |
2.6344 |
2.6344 |
| O4 |
2.3853 |
1.1841 |
2.2080 |
| 2.6540 |
4.1279 |
2.5402 |
3.0762 |
3.0762 |
2.6278 |
2.6278 |
4.7595 |
4.5415 |
4.5415 |
| C5 |
3.6733 |
2.3501 |
1.4216 |
2.6540 |
|
1.5108 |
4.4635 |
3.9600 |
3.9600 |
1.0808 |
1.0808 |
2.1345 |
2.1501 |
2.1501 |
| C6 |
4.6837 |
3.6127 |
2.3706 |
4.1279 |
1.5108 |
| 5.6206 |
4.7740 |
4.7740 |
2.1566 |
2.1566 |
1.0835 |
1.0827 |
1.0827 |
| H7 |
1.0778 |
2.1228 |
3.2500 |
2.5402 |
4.4635 |
5.6206 |
| 1.7712 |
1.7712 |
4.6700 |
4.6700 |
6.5321 |
5.7550 |
5.7550 |
| H8 |
1.0823 |
2.1257 |
2.6064 |
3.0762 |
3.9600 |
4.7740 |
1.7712 |
| 1.7478 |
4.1892 |
4.5391 |
5.7797 |
4.9372 |
4.6158 |
| H9 |
1.0823 |
2.1257 |
2.6064 |
3.0762 |
3.9600 |
4.7740 |
1.7712 |
1.7478 |
| 4.5391 |
4.1892 |
5.7797 |
4.6158 |
4.9372 |
| H10 |
4.0098 |
2.6241 |
2.0465 |
2.6278 |
1.0808 |
2.1566 |
4.6700 |
4.1892 |
4.5391 |
| 1.7472 |
2.4898 |
3.0547 |
2.5024 |
| H11 |
4.0098 |
2.6241 |
2.0465 |
2.6278 |
1.0808 |
2.1566 |
4.6700 |
4.5391 |
4.1892 |
1.7472 |
| 2.4898 |
2.5024 |
3.0547 |
| H12 |
5.6507 |
4.4521 |
3.3125 |
4.7595 |
2.1345 |
1.0835 |
6.5321 |
5.7797 |
5.7797 |
2.4898 |
2.4898 |
| 1.7573 |
1.7573 |
| H13 |
4.7739 |
3.8918 |
2.6344 |
4.5415 |
2.1501 |
1.0827 |
5.7550 |
4.9372 |
4.6158 |
3.0547 |
2.5024 |
1.7573 |
| 1.7567 |
| H14 |
4.7739 |
3.8918 |
2.6344 |
4.5415 |
2.1501 |
1.0827 |
5.7550 |
4.6158 |
4.9372 |
2.5024 |
3.0547 |
1.7573 |
1.7567 |
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Maximum atom distance is 6.5321Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
111.672 |
|
C1 |
C2 |
O4 |
124.786 |
|
C2 |
O3 |
C5 |
117.893 |
|
O3 |
C2 |
O4 |
123.542 |
|
O3 |
C5 |
C6 |
107.844 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
109.615 |
|
C2 |
C1 |
H8 |
109.581 |
|
C2 |
C1 |
H9 |
109.581 |
|
O3 |
C5 |
H10 |
108.974 |
|
O3 |
C5 |
H11 |
108.974 |
|
C5 |
C6 |
H12 |
109.623 |
|
C5 |
C6 |
H13 |
110.918 |
|
C5 |
C6 |
H14 |
110.918 |
|
C6 |
C5 |
H10 |
111.567 |
|
C6 |
C5 |
H11 |
111.567 |
|
H7 |
C1 |
H8 |
110.169 |
|
H7 |
C1 |
H9 |
110.169 |
|
H8 |
C1 |
H9 |
107.698 |
|
H10 |
C5 |
H11 |
107.862 |
|
H12 |
C6 |
H13 |
108.434 |
|
H12 |
C6 |
H14 |
108.434 |
|
H13 |
C6 |
H14 |
108.441 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.