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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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2010 |
-0.2475 |
0.0000 |
|
-2.2145 |
-0.0362 |
0.0000 |
| C2 |
-0.7168 |
-0.5932 |
0.0000 |
|
-0.7702 |
-0.5220 |
0.0000 |
| O3 |
0.0000 |
0.7139 |
0.0000 |
|
0.0682 |
0.7106 |
0.0000 |
| C4 |
1.3679 |
0.6304 |
0.0000 |
|
1.4219 |
0.4969 |
0.0000 |
| O5 |
2.0077 |
-0.4118 |
0.0000 |
|
1.9592 |
-0.6016 |
0.0000 |
| H6 |
-2.8007 |
-1.1633 |
0.0000 |
|
-2.8990 |
-0.8906 |
0.0000 |
| H7 |
-2.4490 |
0.3404 |
0.8880 |
|
-2.4054 |
0.5726 |
0.8880 |
| H8 |
-2.4490 |
0.3404 |
-0.8880 |
|
-2.4054 |
0.5726 |
-0.8880 |
| H9 |
-0.4188 |
-1.1597 |
-0.8865 |
|
-0.5276 |
-1.1144 |
-0.8865 |
| H10 |
-0.4188 |
-1.1597 |
0.8865 |
|
-0.5276 |
-1.1144 |
0.8865 |
| H11 |
1.7739 |
1.6474 |
0.0000 |
|
1.9231 |
1.4705 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5239 |
2.4018 |
3.6753 |
4.2119 |
1.0948 |
1.0934 |
1.0934 |
2.1896 |
2.1896 |
4.4034 |
| C2 |
1.5239 |
|
1.4907 |
2.4173 |
2.7306 |
2.1605 |
2.1588 |
2.1588 |
1.0935 |
1.0935 |
3.3502 |
| O3 |
2.4018 |
1.4907 |
|
1.3705 |
2.3018 |
3.3716 |
2.6317 |
2.6317 |
2.1146 |
2.1146 |
2.0045 |
| C4 |
3.6753 |
2.4173 |
1.3705 |
|
1.2229 |
4.5381 |
3.9296 |
3.9296 |
2.6801 |
2.6801 |
1.0951 |
| O5 |
4.2119 |
2.7306 |
2.3018 |
1.2229 |
| 4.8668 |
4.6062 |
4.6062 |
2.6895 |
2.6895 |
2.0724 |
| H6 |
1.0948 |
2.1605 |
3.3716 |
4.5381 |
4.8668 |
| 1.7814 |
1.7814 |
2.5415 |
2.5415 |
5.3691 |
| H7 |
1.0934 |
2.1588 |
2.6317 |
3.9296 |
4.6062 |
1.7814 |
| 1.7759 |
3.0856 |
2.5243 |
4.5089 |
| H8 |
1.0934 |
2.1588 |
2.6317 |
3.9296 |
4.6062 |
1.7814 |
1.7759 |
| 2.5243 |
3.0856 |
4.5089 |
| H9 |
2.1896 |
1.0935 |
2.1146 |
2.6801 |
2.6895 |
2.5415 |
3.0856 |
2.5243 |
| 1.7730 |
3.6707 |
| H10 |
2.1896 |
1.0935 |
2.1146 |
2.6801 |
2.6895 |
2.5415 |
2.5243 |
3.0856 |
1.7730 |
| 3.6707 |
| H11 |
4.4034 |
3.3502 |
2.0045 |
1.0951 |
2.0724 |
5.3691 |
4.5089 |
4.5089 |
3.6707 |
3.6707 |
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Maximum atom distance is 5.3691Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
105.629 |
|
C2 |
O3 |
C4 |
115.249 |
|
O3 |
C4 |
O5 |
125.038 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.517 |
|
C1 |
C2 |
H10 |
112.517 |
|
C2 |
C1 |
H6 |
110.103 |
|
C2 |
C1 |
H7 |
110.055 |
|
C2 |
C1 |
H8 |
110.055 |
|
O3 |
C2 |
H9 |
108.858 |
|
O3 |
C2 |
H10 |
108.858 |
|
O3 |
C4 |
H11 |
108.268 |
|
O5 |
C4 |
H11 |
126.694 |
|
H6 |
C1 |
H7 |
108.995 |
|
H6 |
C1 |
H8 |
108.995 |
|
H7 |
C1 |
H8 |
108.604 |
|
H9 |
C2 |
H10 |
108.336 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.