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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2032 |
-0.2745 |
0.0000 |
|
2.2200 |
0.0292 |
0.0000 |
| C2 |
-0.7073 |
-0.5755 |
0.0000 |
|
0.7666 |
0.4937 |
0.0000 |
| O3 |
0.0000 |
0.7097 |
0.0000 |
|
-0.0785 |
-0.7053 |
0.0000 |
| C4 |
1.3542 |
0.6288 |
0.0000 |
|
-1.4154 |
-0.4752 |
0.0000 |
| O5 |
2.0149 |
-0.3881 |
0.0000 |
|
-1.9596 |
0.6086 |
0.0000 |
| H6 |
-2.7706 |
-1.2181 |
0.0000 |
|
2.8883 |
0.9042 |
0.0000 |
| H7 |
-2.4900 |
0.3019 |
0.8923 |
|
2.4413 |
-0.5754 |
0.8923 |
| H8 |
-2.4900 |
0.3019 |
-0.8923 |
|
2.4413 |
-0.5754 |
-0.8923 |
| H9 |
-0.3950 |
-1.1463 |
-0.8886 |
|
0.5194 |
1.0956 |
-0.8886 |
| H10 |
-0.3950 |
-1.1463 |
0.8886 |
|
0.5194 |
1.0956 |
0.8886 |
| H11 |
1.7594 |
1.6614 |
0.0000 |
|
-1.9323 |
-1.4567 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5258 |
2.4130 |
3.6703 |
4.2196 |
1.1010 |
1.1003 |
1.1003 |
2.1952 |
2.1952 |
4.4102 |
| C2 |
1.5258 |
|
1.4669 |
2.3875 |
2.7286 |
2.1610 |
2.1781 |
2.1781 |
1.1013 |
1.1013 |
3.3299 |
| O3 |
2.4130 |
1.4669 |
|
1.3566 |
2.2945 |
3.3753 |
2.6763 |
2.6763 |
2.0953 |
2.0953 |
2.0003 |
| C4 |
3.6703 |
2.3875 |
1.3566 |
|
1.2127 |
4.5194 |
3.9599 |
3.9599 |
2.6458 |
2.6458 |
1.1093 |
| O5 |
4.2196 |
2.7286 |
2.2945 |
1.2127 |
| 4.8569 |
4.6439 |
4.6439 |
2.6780 |
2.6780 |
2.0654 |
| H6 |
1.1010 |
2.1610 |
3.3753 |
4.5194 |
4.8569 |
| 1.7847 |
1.7847 |
2.5373 |
2.5373 |
5.3677 |
| H7 |
1.1003 |
2.1781 |
2.6763 |
3.9599 |
4.6439 |
1.7847 |
| 1.7846 |
3.1076 |
2.5468 |
4.5499 |
| H8 |
1.1003 |
2.1781 |
2.6763 |
3.9599 |
4.6439 |
1.7847 |
1.7846 |
| 2.5468 |
3.1076 |
4.5499 |
| H9 |
2.1952 |
1.1013 |
2.0953 |
2.6458 |
2.6780 |
2.5373 |
3.1076 |
2.5468 |
| 1.7771 |
3.6489 |
| H10 |
2.1952 |
1.1013 |
2.0953 |
2.6458 |
2.6780 |
2.5373 |
2.5468 |
3.1076 |
1.7771 |
| 3.6489 |
| H11 |
4.4102 |
3.3299 |
2.0003 |
1.1093 |
2.0654 |
5.3677 |
4.5499 |
4.5499 |
3.6489 |
3.6489 |
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Maximum atom distance is 5.3677Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.452 |
|
C2 |
O3 |
C4 |
115.409 |
|
O3 |
C4 |
O5 |
126.428 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.347 |
|
C1 |
C2 |
H10 |
112.347 |
|
C2 |
C1 |
H6 |
109.647 |
|
C2 |
C1 |
H7 |
111.031 |
|
C2 |
C1 |
H8 |
111.031 |
|
O3 |
C2 |
H9 |
108.502 |
|
O3 |
C2 |
H10 |
108.502 |
|
O3 |
C4 |
H11 |
108.008 |
|
O5 |
C4 |
H11 |
125.565 |
|
H6 |
C1 |
H7 |
108.337 |
|
H6 |
C1 |
H8 |
108.337 |
|
H7 |
C1 |
H8 |
108.374 |
|
H9 |
C2 |
H10 |
107.574 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.