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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 HCOOC2H5 (Ethyl formate)
1A' CS trans
1910171554
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 INChIKey=WBJINCZRORDGAQ-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2320 |
-0.2616 |
0.0000 |
|
2.2471 |
0.0266 |
0.0000 |
| C2 |
-0.7390 |
-0.6021 |
0.0000 |
|
0.7980 |
0.5215 |
0.0000 |
| O3 |
0.0000 |
0.7017 |
0.0000 |
|
-0.0734 |
-0.6978 |
0.0000 |
| C4 |
1.3778 |
0.6512 |
0.0000 |
|
-1.4383 |
-0.5034 |
0.0000 |
| O5 |
2.0578 |
-0.3914 |
0.0000 |
|
-2.0055 |
0.6046 |
0.0000 |
| H6 |
-2.8213 |
-1.1881 |
0.0000 |
|
2.9302 |
0.8863 |
0.0000 |
| H7 |
-2.4993 |
0.3204 |
0.8892 |
|
2.4521 |
-0.5802 |
0.8892 |
| H8 |
-2.4993 |
0.3204 |
-0.8892 |
|
2.4521 |
-0.5802 |
-0.8892 |
| H9 |
-0.4332 |
-1.1649 |
-0.8899 |
|
0.5527 |
1.1132 |
-0.8899 |
| H10 |
-0.4332 |
-1.1649 |
0.8899 |
|
0.5527 |
1.1132 |
0.8899 |
| H11 |
1.7835 |
1.6707 |
0.0000 |
|
-1.9485 |
-1.4749 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5313 |
2.4310 |
3.7233 |
4.2917 |
1.0980 |
1.0959 |
1.0959 |
2.2008 |
2.2008 |
4.4562 |
| C2 |
1.5313 |
|
1.4987 |
2.4600 |
2.8048 |
2.1632 |
2.1773 |
2.1773 |
1.0965 |
1.0965 |
3.3954 |
| O3 |
2.4310 |
1.4987 |
|
1.3787 |
2.3301 |
3.3957 |
2.6801 |
2.6801 |
2.1128 |
2.1128 |
2.0297 |
| C4 |
3.7233 |
2.4600 |
1.3787 |
|
1.2448 |
4.5842 |
3.9915 |
3.9915 |
2.7147 |
2.7147 |
1.0973 |
| O5 |
4.2917 |
2.8048 |
2.3301 |
1.2448 |
| 4.9437 |
4.6973 |
4.6973 |
2.7559 |
2.7559 |
2.0803 |
| H6 |
1.0980 |
2.1632 |
3.3957 |
4.5842 |
4.9437 |
| 1.7804 |
1.7804 |
2.5487 |
2.5487 |
5.4200 |
| H7 |
1.0959 |
2.1773 |
2.6801 |
3.9915 |
4.6973 |
1.7804 |
| 1.7785 |
3.1050 |
2.5447 |
4.5778 |
| H8 |
1.0959 |
2.1773 |
2.6801 |
3.9915 |
4.6973 |
1.7804 |
1.7785 |
| 2.5447 |
3.1050 |
4.5778 |
| H9 |
2.2008 |
1.0965 |
2.1128 |
2.7147 |
2.7559 |
2.5487 |
3.1050 |
2.5447 |
| 1.7799 |
3.7076 |
| H10 |
2.2008 |
1.0965 |
2.1128 |
2.7147 |
2.7559 |
2.5487 |
2.5447 |
3.1050 |
1.7799 |
| 3.7076 |
| H11 |
4.4562 |
3.3954 |
2.0297 |
1.0973 |
2.0803 |
5.4200 |
4.5778 |
4.5778 |
3.7076 |
3.7076 |
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Maximum atom distance is 5.4200Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
106.697 |
|
C2 |
O3 |
C4 |
117.448 |
|
O3 |
C4 |
O5 |
125.214 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.713 |
|
C1 |
C2 |
H10 |
112.713 |
|
C2 |
C1 |
H6 |
109.613 |
|
C2 |
C1 |
H7 |
110.853 |
|
C2 |
C1 |
H8 |
110.853 |
|
O3 |
C2 |
H9 |
107.996 |
|
O3 |
C2 |
H10 |
107.996 |
|
O3 |
C4 |
H11 |
109.603 |
|
O5 |
C4 |
H11 |
125.184 |
|
H6 |
C1 |
H7 |
108.492 |
|
H6 |
C1 |
H8 |
108.492 |
|
H7 |
C1 |
H8 |
108.469 |
|
H9 |
C2 |
H10 |
108.510 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.