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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
MP2/CEP-121G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.3768 |
0.0068 |
0.0000 |
|
-2.1632 |
0.9847 |
0.0000 |
C2 |
-0.9487 |
-0.5451 |
0.0000 |
|
-1.0890 |
-0.1062 |
0.0000 |
O3 |
0.0000 |
0.5036 |
0.0000 |
|
0.2073 |
0.4589 |
0.0000 |
O4 |
-0.6143 |
-1.7665 |
0.0000 |
|
-1.2870 |
-1.3570 |
0.0000 |
C5 |
1.4521 |
0.0821 |
0.0000 |
|
1.3572 |
-0.5230 |
0.0000 |
C6 |
2.2699 |
1.3907 |
0.0000 |
|
2.6411 |
0.3329 |
0.0000 |
H7 |
-3.0819 |
-0.8339 |
0.0000 |
|
-3.1519 |
0.5088 |
0.0000 |
H8 |
-2.5331 |
0.6339 |
0.8905 |
|
-2.0475 |
1.6205 |
0.8905 |
H9 |
-2.5331 |
0.6339 |
-0.8905 |
|
-2.0475 |
1.6205 |
-0.8905 |
H10 |
1.6282 |
-0.5320 |
0.8970 |
|
1.2648 |
-1.1552 |
0.8970 |
H11 |
1.6282 |
-0.5320 |
-0.8970 |
|
1.2648 |
-1.1552 |
-0.8970 |
H12 |
3.3470 |
1.1504 |
0.0000 |
|
3.5238 |
-0.3295 |
0.0000 |
H13 |
2.0397 |
1.9878 |
-0.8955 |
|
2.6772 |
0.9717 |
-0.8955 |
H14 |
2.0397 |
1.9878 |
0.8955 |
|
2.6772 |
0.9717 |
0.8955 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.5310 |
2.4281 |
2.5003 |
3.8297 |
4.8483 |
1.0973 |
1.1003 |
1.1003 |
4.1394 |
4.1394 |
5.8369 |
4.9225 |
4.9225 |
C2 |
1.5310 |
|
1.4142 |
1.2664 |
2.4814 |
3.7559 |
2.1527 |
2.1664 |
2.1664 |
2.7286 |
2.7286 |
4.6182 |
4.0185 |
4.0185 |
O3 |
2.4281 |
1.4142 |
| 2.3518 |
1.5121 |
2.4371 |
3.3596 |
2.6882 |
2.6882 |
2.1280 |
2.1280 |
3.4089 |
2.6768 |
2.6768 |
O4 |
2.5003 |
1.2664 |
2.3518 |
| 2.7726 |
4.2763 |
2.6380 |
3.1995 |
3.1995 |
2.7124 |
2.7124 |
4.9193 |
4.6840 |
4.6840 |
C5 |
3.8297 |
2.4814 |
1.5121 |
2.7726 |
|
1.5431 |
4.6257 |
4.1206 |
4.1206 |
1.1013 |
1.1013 |
2.1752 |
2.1860 |
2.1860 |
C6 |
4.8483 |
3.7559 |
2.4371 |
4.2763 |
1.5431 |
| 5.7958 |
4.9431 |
4.9431 |
2.2166 |
2.2166 |
1.1036 |
1.1006 |
1.1006 |
H7 |
1.0973 |
2.1527 |
3.3596 |
2.6380 |
4.6257 |
5.7958 |
| 1.8025 |
1.8025 |
4.8043 |
4.8043 |
6.7282 |
5.9157 |
5.9157 |
H8 |
1.1003 |
2.1664 |
2.6882 |
3.1995 |
4.1206 |
4.9431 |
1.8025 |
| 1.7811 |
4.3216 |
4.6767 |
5.9695 |
5.0925 |
4.7690 |
H9 |
1.1003 |
2.1664 |
2.6882 |
3.1995 |
4.1206 |
4.9431 |
1.8025 |
1.7811 |
| 4.6767 |
4.3216 |
5.9695 |
4.7690 |
5.0925 |
H10 |
4.1394 |
2.7286 |
2.1280 |
2.7124 |
1.1013 |
2.2166 |
4.8043 |
4.3216 |
4.6767 |
| 1.7940 |
2.5669 |
3.1195 |
2.5531 |
H11 |
4.1394 |
2.7286 |
2.1280 |
2.7124 |
1.1013 |
2.2166 |
4.8043 |
4.6767 |
4.3216 |
1.7940 |
| 2.5669 |
2.5531 |
3.1195 |
H12 |
5.8369 |
4.6182 |
3.4089 |
4.9193 |
2.1752 |
1.1036 |
6.7282 |
5.9695 |
5.9695 |
2.5669 |
2.5669 |
| 1.7922 |
1.7922 |
H13 |
4.9225 |
4.0185 |
2.6768 |
4.6840 |
2.1860 |
1.1006 |
5.9157 |
5.0925 |
4.7690 |
3.1195 |
2.5531 |
1.7922 |
| 1.7909 |
H14 |
4.9225 |
4.0185 |
2.6768 |
4.6840 |
2.1860 |
1.1006 |
5.9157 |
4.7690 |
5.0925 |
2.5531 |
3.1195 |
1.7922 |
1.7909 |
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Maximum atom distance is 6.7282Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
111.002 |
|
C1 |
C2 |
O4 |
126.446 |
C2 |
O3 |
C5 |
115.950 |
|
O3 |
C2 |
O4 |
122.552 |
O3 |
C5 |
C6 |
105.817 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H7 |
108.854 |
|
C2 |
C1 |
H8 |
109.752 |
C2 |
C1 |
H9 |
109.752 |
|
O3 |
C5 |
H10 |
108.000 |
O3 |
C5 |
H11 |
108.000 |
|
C5 |
C6 |
H12 |
109.425 |
C5 |
C6 |
H13 |
110.439 |
|
C5 |
C6 |
H14 |
110.439 |
C6 |
C5 |
H10 |
112.842 |
|
C6 |
C5 |
H11 |
112.842 |
H7 |
C1 |
H8 |
110.205 |
|
H7 |
C1 |
H9 |
110.205 |
H8 |
C1 |
H9 |
108.066 |
|
H10 |
C5 |
H11 |
109.077 |
H12 |
C6 |
H13 |
108.797 |
|
H12 |
C6 |
H14 |
108.797 |
H13 |
C6 |
H14 |
108.905 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.