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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
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1844 |
-0.2894 |
0.0000 |
|
-2.2032 |
-0.0305 |
0.0000 |
| C2 |
-0.6856 |
-0.5858 |
0.0000 |
|
-0.7498 |
-0.5011 |
0.0000 |
| O3 |
0.0000 |
0.6797 |
0.0000 |
|
0.0799 |
0.6750 |
0.0000 |
| C4 |
1.3234 |
0.6440 |
0.0000 |
|
1.3899 |
0.4839 |
0.0000 |
| O5 |
1.9986 |
-0.3441 |
0.0000 |
|
1.9442 |
-0.5768 |
0.0000 |
| H6 |
-2.7427 |
-1.2274 |
0.0000 |
|
-2.8680 |
-0.8963 |
0.0000 |
| H7 |
-2.4633 |
0.2822 |
0.8856 |
|
-2.4130 |
0.5700 |
0.8856 |
| H8 |
-2.4633 |
0.2822 |
-0.8856 |
|
-2.4130 |
0.5700 |
-0.8856 |
| H9 |
-0.3835 |
-1.1463 |
-0.8815 |
|
-0.5157 |
-1.0932 |
-0.8815 |
| H10 |
-0.3835 |
-1.1463 |
0.8815 |
|
-0.5157 |
-1.0932 |
0.8815 |
| H11 |
1.7272 |
1.6579 |
0.0000 |
|
1.9102 |
1.4432 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5278 |
2.3897 |
3.6298 |
4.1833 |
1.0916 |
1.0903 |
1.0903 |
2.1804 |
2.1804 |
4.3695 |
| C2 |
1.5278 |
|
1.4393 |
2.3555 |
2.6951 |
2.1548 |
2.1675 |
2.1675 |
1.0874 |
1.0874 |
3.2948 |
| O3 |
2.3897 |
1.4393 |
|
1.3239 |
2.2455 |
3.3406 |
2.6477 |
2.6477 |
2.0635 |
2.0635 |
1.9850 |
| C4 |
3.6298 |
2.3555 |
1.3239 |
|
1.1968 |
4.4761 |
3.9057 |
3.9057 |
2.6259 |
2.6259 |
1.0913 |
| O5 |
4.1833 |
2.6951 |
2.2455 |
1.1968 |
| 4.8228 |
4.5918 |
4.5918 |
2.6636 |
2.6636 |
2.0203 |
| H6 |
1.0916 |
2.1548 |
3.3406 |
4.4761 |
4.8228 |
| 1.7724 |
1.7724 |
2.5198 |
2.5198 |
5.3202 |
| H7 |
1.0903 |
2.1675 |
2.6477 |
3.9057 |
4.5918 |
1.7724 |
| 1.7711 |
3.0804 |
2.5231 |
4.4986 |
| H8 |
1.0903 |
2.1675 |
2.6477 |
3.9057 |
4.5918 |
1.7724 |
1.7711 |
| 2.5231 |
3.0804 |
4.4986 |
| H9 |
2.1804 |
1.0874 |
2.0635 |
2.6259 |
2.6636 |
2.5198 |
3.0804 |
2.5231 |
| 1.7630 |
3.6187 |
| H10 |
2.1804 |
1.0874 |
2.0635 |
2.6259 |
2.6636 |
2.5198 |
2.5231 |
3.0804 |
1.7630 |
| 3.6187 |
| H11 |
4.3695 |
3.2948 |
1.9850 |
1.0913 |
2.0203 |
5.3202 |
4.4986 |
4.4986 |
3.6187 |
3.6187 |
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Maximum atom distance is 5.3202Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.258 |
|
C2 |
O3 |
C4 |
116.901 |
|
O3 |
C4 |
O5 |
125.892 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
111.874 |
|
C1 |
C2 |
H10 |
111.874 |
|
C2 |
C1 |
H6 |
109.573 |
|
C2 |
C1 |
H7 |
110.653 |
|
C2 |
C1 |
H8 |
110.653 |
|
O3 |
C2 |
H9 |
108.713 |
|
O3 |
C2 |
H10 |
108.713 |
|
O3 |
C4 |
H11 |
110.171 |
|
O5 |
C4 |
H11 |
123.937 |
|
H6 |
C1 |
H7 |
108.641 |
|
H6 |
C1 |
H8 |
108.641 |
|
H7 |
C1 |
H8 |
108.627 |
|
H9 |
C2 |
H10 |
108.321 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.