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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
B3LYPultrafine/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.3156 |
0.0271 |
0.0000 |
|
-2.1111 |
0.9519 |
0.0000 |
C2 |
-0.9102 |
-0.5242 |
0.0000 |
|
-1.0439 |
-0.1159 |
0.0000 |
O3 |
0.0000 |
0.4789 |
0.0000 |
|
0.1917 |
0.4388 |
0.0000 |
O4 |
-0.6116 |
-1.6969 |
0.0000 |
|
-1.2399 |
-1.3100 |
0.0000 |
C5 |
1.3869 |
0.0693 |
0.0000 |
|
1.2987 |
-0.4917 |
0.0000 |
C6 |
2.2325 |
1.3269 |
0.0000 |
|
2.5771 |
0.3221 |
0.0000 |
H7 |
-3.0343 |
-0.8007 |
0.0000 |
|
-3.1011 |
0.4811 |
0.0000 |
H8 |
-2.4702 |
0.6622 |
0.8860 |
|
-1.9984 |
1.5959 |
0.8860 |
H9 |
-2.4702 |
0.6622 |
-0.8860 |
|
-1.9984 |
1.5959 |
-0.8860 |
H10 |
1.5739 |
-0.5571 |
0.8872 |
|
1.2192 |
-1.1406 |
0.8872 |
H11 |
1.5739 |
-0.5571 |
-0.8872 |
|
1.2192 |
-1.1406 |
-0.8872 |
H12 |
3.3016 |
1.0611 |
0.0000 |
|
3.4502 |
-0.3496 |
0.0000 |
H13 |
2.0282 |
1.9392 |
-0.8923 |
|
2.6349 |
0.9649 |
-0.8923 |
H14 |
2.0282 |
1.9392 |
0.8923 |
|
2.6349 |
0.9649 |
0.8923 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.5097 |
2.3593 |
2.4239 |
3.7028 |
4.7303 |
1.0963 |
1.1011 |
1.1011 |
4.0319 |
4.0319 |
5.7116 |
4.8292 |
4.8292 |
C2 |
1.5097 |
|
1.3545 |
1.2101 |
2.3725 |
3.6473 |
2.1421 |
2.1509 |
2.1509 |
2.6379 |
2.6379 |
4.5002 |
3.9368 |
3.9368 |
O3 |
2.3593 |
1.3545 |
| 2.2601 |
1.4461 |
2.3882 |
3.2931 |
2.6307 |
2.6307 |
2.0826 |
2.0826 |
3.3525 |
2.6537 |
2.6537 |
O4 |
2.4239 |
1.2101 |
2.2601 |
| 2.6672 |
4.1512 |
2.5831 |
3.1312 |
3.1312 |
2.6197 |
2.6197 |
4.7874 |
4.5810 |
4.5810 |
C5 |
3.7028 |
2.3725 |
1.4461 |
2.6672 |
|
1.5154 |
4.5061 |
4.0017 |
4.0017 |
1.1020 |
1.1020 |
2.1563 |
2.1688 |
2.1688 |
C6 |
4.7303 |
3.6473 |
2.3882 |
4.1512 |
1.5154 |
| 5.6804 |
4.8314 |
4.8314 |
2.1841 |
2.1841 |
1.1016 |
1.1013 |
1.1013 |
H7 |
1.0963 |
2.1421 |
3.2931 |
2.5831 |
4.5061 |
5.6804 |
| 1.8010 |
1.8010 |
4.6991 |
4.6991 |
6.6038 |
5.8252 |
5.8252 |
H8 |
1.1011 |
2.1509 |
2.6307 |
3.1312 |
4.0017 |
4.8314 |
1.8010 |
| 1.7720 |
4.2239 |
4.5810 |
5.8530 |
5.0028 |
4.6761 |
H9 |
1.1011 |
2.1509 |
2.6307 |
3.1312 |
4.0017 |
4.8314 |
1.8010 |
1.7720 |
| 4.5810 |
4.2239 |
5.8530 |
4.6761 |
5.0028 |
H10 |
4.0319 |
2.6379 |
2.0826 |
2.6197 |
1.1020 |
2.1841 |
4.6991 |
4.2239 |
4.5810 |
| 1.7744 |
2.5280 |
3.0991 |
2.5373 |
H11 |
4.0319 |
2.6379 |
2.0826 |
2.6197 |
1.1020 |
2.1841 |
4.6991 |
4.5810 |
4.2239 |
1.7744 |
| 2.5280 |
2.5373 |
3.0991 |
H12 |
5.7116 |
4.5002 |
3.3525 |
4.7874 |
2.1563 |
1.1016 |
6.6038 |
5.8530 |
5.8530 |
2.5280 |
2.5280 |
| 1.7857 |
1.7857 |
H13 |
4.8292 |
3.9368 |
2.6537 |
4.5810 |
2.1688 |
1.1013 |
5.8252 |
5.0028 |
4.6761 |
3.0991 |
2.5373 |
1.7857 |
| 1.7846 |
H14 |
4.8292 |
3.9368 |
2.6537 |
4.5810 |
2.1688 |
1.1013 |
5.8252 |
4.6761 |
5.0028 |
2.5373 |
3.0991 |
1.7857 |
1.7846 |
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Maximum atom distance is 6.6038Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
110.803 |
|
C1 |
C2 |
O4 |
125.697 |
C2 |
O3 |
C5 |
115.768 |
|
O3 |
C2 |
O4 |
123.499 |
O3 |
C5 |
C6 |
107.467 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H7 |
109.550 |
|
C2 |
C1 |
H8 |
109.958 |
C2 |
C1 |
H9 |
109.958 |
|
O3 |
C5 |
H10 |
108.885 |
O3 |
C5 |
H11 |
108.885 |
|
C5 |
C6 |
H12 |
109.954 |
C5 |
C6 |
H13 |
110.966 |
|
C5 |
C6 |
H14 |
110.966 |
C6 |
C5 |
H10 |
112.151 |
|
C6 |
C5 |
H11 |
112.151 |
H7 |
C1 |
H8 |
110.095 |
|
H7 |
C1 |
H9 |
110.095 |
H8 |
C1 |
H9 |
107.158 |
|
H10 |
C5 |
H11 |
107.230 |
H12 |
C6 |
H13 |
108.314 |
|
H12 |
C6 |
H14 |
108.314 |
H13 |
C6 |
H14 |
108.237 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.