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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2012 |
-0.2444 |
0.0000 |
|
2.2145 |
-0.0293 |
0.0000 |
| C2 |
-0.6865 |
-0.5249 |
0.0000 |
|
0.7461 |
0.4362 |
0.0000 |
| O3 |
0.0000 |
0.7426 |
0.0000 |
|
-0.0917 |
-0.7369 |
0.0000 |
| C4 |
1.3788 |
0.5958 |
0.0000 |
|
-1.4418 |
-0.4210 |
0.0000 |
| O5 |
1.9652 |
-0.4671 |
0.0000 |
|
-1.8925 |
0.7062 |
0.0000 |
| H6 |
-2.7489 |
-1.1820 |
0.0000 |
|
2.8738 |
0.8335 |
0.0000 |
| H7 |
-2.4805 |
0.3238 |
0.8818 |
|
2.4215 |
-0.6276 |
0.8818 |
| H8 |
-2.4805 |
0.3238 |
-0.8818 |
|
2.4215 |
-0.6276 |
-0.8818 |
| H9 |
-0.4070 |
-1.1102 |
-0.8833 |
|
0.5410 |
1.0514 |
-0.8833 |
| H10 |
-0.4070 |
-1.1102 |
0.8833 |
|
0.5410 |
1.0514 |
0.8833 |
| H11 |
1.8555 |
1.5919 |
0.0000 |
|
-2.0379 |
-1.3506 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5405 |
2.4124 |
3.6773 |
4.1724 |
1.0858 |
1.0856 |
1.0856 |
2.1792 |
2.1792 |
4.4530 |
| C2 |
1.5405 |
|
1.4415 |
2.3498 |
2.6523 |
2.1645 |
2.1717 |
2.1717 |
1.0958 |
1.0958 |
3.3080 |
| O3 |
2.4124 |
1.4415 |
|
1.3866 |
2.3077 |
3.3557 |
2.6657 |
2.6657 |
2.0926 |
2.0926 |
2.0406 |
| C4 |
3.6773 |
2.3498 |
1.3866 |
|
1.2139 |
4.4943 |
3.9681 |
3.9681 |
2.6229 |
2.6229 |
1.1042 |
| O5 |
4.1724 |
2.6523 |
2.3077 |
1.2139 |
| 4.7680 |
4.6008 |
4.6008 |
2.6117 |
2.6117 |
2.0619 |
| H6 |
1.0858 |
2.1645 |
3.3557 |
4.4943 |
4.7680 |
| 1.7655 |
1.7655 |
2.5040 |
2.5040 |
5.3754 |
| H7 |
1.0856 |
2.1717 |
2.6657 |
3.9681 |
4.6008 |
1.7655 |
| 1.7637 |
3.0776 |
2.5210 |
4.6029 |
| H8 |
1.0856 |
2.1717 |
2.6657 |
3.9681 |
4.6008 |
1.7655 |
1.7637 |
| 2.5210 |
3.0776 |
4.6029 |
| H9 |
2.1792 |
1.0958 |
2.0926 |
2.6229 |
2.6117 |
2.5040 |
3.0776 |
2.5210 |
| 1.7666 |
3.6332 |
| H10 |
2.1792 |
1.0958 |
2.0926 |
2.6229 |
2.6117 |
2.5040 |
2.5210 |
3.0776 |
1.7666 |
| 3.6332 |
| H11 |
4.4530 |
3.3080 |
2.0406 |
1.1042 |
2.0619 |
5.3754 |
4.6029 |
4.6029 |
3.6332 |
3.6332 |
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Maximum atom distance is 5.3754Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.947 |
|
C2 |
O3 |
C4 |
112.361 |
|
O3 |
C4 |
O5 |
124.962 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
110.367 |
|
C1 |
C2 |
H10 |
110.367 |
|
C2 |
C1 |
H6 |
109.801 |
|
C2 |
C1 |
H7 |
110.382 |
|
C2 |
C1 |
H8 |
110.382 |
|
O3 |
C2 |
H9 |
110.374 |
|
O3 |
C2 |
H10 |
110.374 |
|
O3 |
C4 |
H11 |
109.496 |
|
O5 |
C4 |
H11 |
125.542 |
|
H6 |
C1 |
H7 |
108.794 |
|
H6 |
C1 |
H8 |
108.794 |
|
H7 |
C1 |
H8 |
108.646 |
|
H9 |
C2 |
H10 |
107.426 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.