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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
wB97X-D/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1723 |
-0.2860 |
0.0000 |
|
2.1907 |
0.0392 |
0.0000 |
| C2 |
-0.6909 |
-0.5690 |
0.0000 |
|
0.7507 |
0.4875 |
0.0000 |
| O3 |
0.0000 |
0.6918 |
0.0000 |
|
-0.0780 |
-0.6874 |
0.0000 |
| C4 |
1.3274 |
0.6332 |
0.0000 |
|
-1.3903 |
-0.4795 |
0.0000 |
| O5 |
1.9864 |
-0.3649 |
0.0000 |
|
-1.9326 |
0.5865 |
0.0000 |
| H6 |
-2.7223 |
-1.2271 |
0.0000 |
|
2.8433 |
0.9123 |
0.0000 |
| H7 |
-2.4611 |
0.2805 |
0.8847 |
|
2.4138 |
-0.5562 |
0.8847 |
| H8 |
-2.4611 |
0.2805 |
-0.8847 |
|
2.4138 |
-0.5562 |
-0.8847 |
| H9 |
-0.3851 |
-1.1346 |
-0.8806 |
|
0.5105 |
1.0840 |
-0.8806 |
| H10 |
-0.3851 |
-1.1346 |
0.8806 |
|
0.5105 |
1.0840 |
0.8806 |
| H11 |
1.7385 |
1.6507 |
0.0000 |
|
-1.9135 |
-1.4442 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5082 |
2.3822 |
3.6184 |
4.1595 |
1.0900 |
1.0895 |
1.0895 |
2.1657 |
2.1657 |
4.3641 |
| C2 |
1.5082 |
|
1.4377 |
2.3492 |
2.6851 |
2.1353 |
2.1536 |
2.1536 |
1.0904 |
1.0904 |
3.2908 |
| O3 |
2.3822 |
1.4377 |
|
1.3287 |
2.2500 |
3.3306 |
2.6474 |
2.6474 |
2.0639 |
2.0639 |
1.9854 |
| C4 |
3.6184 |
2.3492 |
1.3287 |
|
1.1960 |
4.4565 |
3.9064 |
3.9064 |
2.6140 |
2.6140 |
1.0974 |
| O5 |
4.1595 |
2.6851 |
2.2500 |
1.1960 |
| 4.7870 |
4.5804 |
4.5804 |
2.6442 |
2.6442 |
2.0308 |
| H6 |
1.0900 |
2.1353 |
3.3306 |
4.4565 |
4.7870 |
| 1.7674 |
1.7674 |
2.4993 |
2.4993 |
5.3085 |
| H7 |
1.0895 |
2.1536 |
2.6474 |
3.9064 |
4.5804 |
1.7674 |
| 1.7693 |
3.0707 |
2.5125 |
4.5052 |
| H8 |
1.0895 |
2.1536 |
2.6474 |
3.9064 |
4.5804 |
1.7674 |
1.7693 |
| 2.5125 |
3.0707 |
4.5052 |
| H9 |
2.1657 |
1.0904 |
2.0639 |
2.6140 |
2.6442 |
2.4993 |
3.0707 |
2.5125 |
| 1.7612 |
3.6115 |
| H10 |
2.1657 |
1.0904 |
2.0639 |
2.6140 |
2.6442 |
2.4993 |
2.5125 |
3.0707 |
1.7612 |
| 3.6115 |
| H11 |
4.3641 |
3.2908 |
1.9854 |
1.0974 |
2.0308 |
5.3085 |
4.5052 |
4.5052 |
3.6115 |
3.6115 |
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Maximum atom distance is 5.3085Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.908 |
|
C2 |
O3 |
C4 |
116.196 |
|
O3 |
C4 |
O5 |
125.966 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
111.893 |
|
C1 |
C2 |
H10 |
111.893 |
|
C2 |
C1 |
H6 |
109.484 |
|
C2 |
C1 |
H7 |
110.973 |
|
C2 |
C1 |
H8 |
110.973 |
|
O3 |
C2 |
H9 |
108.669 |
|
O3 |
C2 |
H10 |
108.669 |
|
O3 |
C4 |
H11 |
109.471 |
|
O5 |
C4 |
H11 |
124.563 |
|
H6 |
C1 |
H7 |
108.375 |
|
H6 |
C1 |
H8 |
108.375 |
|
H7 |
C1 |
H8 |
108.584 |
|
H9 |
C2 |
H10 |
107.724 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.