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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
B97D3/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1972 |
-0.2754 |
0.0000 |
|
-2.2140 |
-0.0438 |
0.0000 |
| C2 |
-0.7095 |
-0.5753 |
0.0000 |
|
-0.7659 |
-0.4979 |
0.0000 |
| O3 |
0.0000 |
0.7079 |
0.0000 |
|
0.0741 |
0.7040 |
0.0000 |
| C4 |
1.3497 |
0.6310 |
0.0000 |
|
1.4084 |
0.4862 |
0.0000 |
| O5 |
2.0122 |
-0.3868 |
0.0000 |
|
1.9606 |
-0.5954 |
0.0000 |
| H6 |
-2.7574 |
-1.2247 |
0.0000 |
|
-2.8705 |
-0.9292 |
0.0000 |
| H7 |
-2.4861 |
0.2976 |
0.8948 |
|
-2.4412 |
0.5564 |
0.8948 |
| H8 |
-2.4861 |
0.2976 |
-0.8948 |
|
-2.4412 |
0.5564 |
-0.8948 |
| H9 |
-0.3956 |
-1.1404 |
-0.8917 |
|
-0.5129 |
-1.0927 |
-0.8917 |
| H10 |
-0.3956 |
-1.1404 |
0.8917 |
|
-0.5129 |
-1.0927 |
0.8917 |
| H11 |
1.7649 |
1.6598 |
0.0000 |
|
1.9291 |
1.4659 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5176 |
2.4072 |
3.6609 |
4.2109 |
1.1022 |
1.1011 |
1.1011 |
2.1884 |
2.1884 |
4.4095 |
| C2 |
1.5176 |
|
1.4663 |
2.3866 |
2.7282 |
2.1484 |
2.1723 |
2.1723 |
1.1013 |
1.1013 |
3.3345 |
| O3 |
2.4072 |
1.4663 |
|
1.3519 |
2.2907 |
3.3672 |
2.6739 |
2.6739 |
2.0900 |
2.0900 |
2.0053 |
| C4 |
3.6609 |
2.3866 |
1.3519 |
|
1.2144 |
4.5069 |
3.9529 |
3.9529 |
2.6418 |
2.6418 |
1.1095 |
| O5 |
4.2109 |
2.7282 |
2.2907 |
1.2144 |
| 4.8426 |
4.6372 |
4.6372 |
2.6759 |
2.6759 |
2.0615 |
| H6 |
1.1022 |
2.1484 |
3.3672 |
4.5069 |
4.8426 |
| 1.7865 |
1.7865 |
2.5259 |
2.5259 |
5.3639 |
| H7 |
1.1011 |
2.1723 |
2.6739 |
3.9529 |
4.6372 |
1.7865 |
| 1.7896 |
3.1032 |
2.5374 |
4.5527 |
| H8 |
1.1011 |
2.1723 |
2.6739 |
3.9529 |
4.6372 |
1.7865 |
1.7896 |
| 2.5374 |
3.1032 |
4.5527 |
| H9 |
2.1884 |
1.1013 |
2.0900 |
2.6418 |
2.6759 |
2.5259 |
3.1032 |
2.5374 |
| 1.7833 |
3.6475 |
| H10 |
2.1884 |
1.1013 |
2.0900 |
2.6418 |
2.6759 |
2.5259 |
2.5374 |
3.1032 |
1.7833 |
| 3.6475 |
| H11 |
4.4095 |
3.3345 |
2.0053 |
1.1095 |
2.0615 |
5.3639 |
4.5527 |
4.5527 |
3.6475 |
3.6475 |
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Maximum atom distance is 5.3639Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.542 |
|
C2 |
O3 |
C4 |
115.677 |
|
O3 |
C4 |
O5 |
126.322 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.384 |
|
C1 |
C2 |
H10 |
112.384 |
|
C2 |
C1 |
H6 |
109.148 |
|
C2 |
C1 |
H7 |
111.102 |
|
C2 |
C1 |
H8 |
111.102 |
|
O3 |
C2 |
H9 |
108.127 |
|
O3 |
C2 |
H10 |
108.127 |
|
O3 |
C4 |
H11 |
108.715 |
|
O5 |
C4 |
H11 |
124.963 |
|
H6 |
C1 |
H7 |
108.352 |
|
H6 |
C1 |
H8 |
108.352 |
|
H7 |
C1 |
H8 |
108.702 |
|
H9 |
C2 |
H10 |
108.115 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.