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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
QCISD(T)=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1815 |
-0.2550 |
0.0000 |
|
2.1958 |
0.0486 |
0.0000 |
| C2 |
-0.6918 |
-0.5577 |
0.0000 |
|
0.7412 |
0.4901 |
0.0000 |
| O3 |
0.0000 |
0.7168 |
0.0000 |
|
-0.0674 |
-0.7136 |
0.0000 |
| C4 |
1.3461 |
0.6130 |
0.0000 |
|
-1.3978 |
-0.4837 |
0.0000 |
| O5 |
1.9782 |
-0.4196 |
0.0000 |
|
-1.9300 |
0.6039 |
0.0000 |
| H6 |
-2.7563 |
-1.1985 |
0.0000 |
|
2.8568 |
0.9339 |
0.0000 |
| H7 |
-2.4598 |
0.3266 |
0.8963 |
|
2.4181 |
-0.5566 |
0.8963 |
| H8 |
-2.4598 |
0.3266 |
-0.8963 |
|
2.4181 |
-0.5566 |
-0.8963 |
| H9 |
-0.3855 |
-1.1340 |
-0.8918 |
|
0.4905 |
1.0927 |
-0.8918 |
| H10 |
-0.3855 |
-1.1340 |
0.8918 |
|
0.4905 |
1.0927 |
0.8918 |
| H11 |
1.7840 |
1.6338 |
0.0000 |
|
-1.9298 |
-1.4587 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5201 |
2.3881 |
3.6328 |
4.1630 |
1.1049 |
1.1041 |
1.1041 |
2.1895 |
2.1895 |
4.3924 |
| C2 |
1.5201 |
|
1.4501 |
2.3503 |
2.6736 |
2.1616 |
2.1705 |
2.1705 |
1.1051 |
1.1051 |
3.3064 |
| O3 |
2.3881 |
1.4501 |
|
1.3501 |
2.2814 |
3.3564 |
2.6469 |
2.6469 |
2.0903 |
2.0903 |
2.0059 |
| C4 |
3.6328 |
2.3503 |
1.3501 |
|
1.2108 |
4.4846 |
3.9205 |
3.9205 |
2.6165 |
2.6165 |
1.1107 |
| O5 |
4.1630 |
2.6736 |
2.2814 |
1.2108 |
| 4.7982 |
4.5887 |
4.5887 |
2.6254 |
2.6254 |
2.0626 |
| H6 |
1.1049 |
2.1616 |
3.3564 |
4.4846 |
4.7982 |
| 1.7937 |
1.7937 |
2.5338 |
2.5338 |
5.3513 |
| H7 |
1.1041 |
2.1705 |
2.6469 |
3.9205 |
4.5887 |
1.7937 |
| 1.7925 |
3.1038 |
2.5370 |
4.5301 |
| H8 |
1.1041 |
2.1705 |
2.6469 |
3.9205 |
4.5887 |
1.7937 |
1.7925 |
| 2.5370 |
3.1038 |
4.5301 |
| H9 |
2.1895 |
1.1051 |
2.0903 |
2.6165 |
2.6254 |
2.5338 |
3.1038 |
2.5370 |
| 1.7836 |
3.6281 |
| H10 |
2.1895 |
1.1051 |
2.0903 |
2.6165 |
2.6254 |
2.5338 |
2.5370 |
3.1038 |
1.7836 |
| 3.6281 |
| H11 |
4.3924 |
3.3064 |
2.0059 |
1.1107 |
2.0626 |
5.3513 |
4.5301 |
4.5301 |
3.6281 |
3.6281 |
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Maximum atom distance is 5.3513Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.007 |
|
C2 |
O3 |
C4 |
114.089 |
|
O3 |
C4 |
O5 |
125.878 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.055 |
|
C1 |
C2 |
H10 |
112.055 |
|
C2 |
C1 |
H6 |
109.861 |
|
C2 |
C1 |
H7 |
110.603 |
|
C2 |
C1 |
H8 |
110.603 |
|
O3 |
C2 |
H9 |
109.032 |
|
O3 |
C2 |
H10 |
109.032 |
|
O3 |
C4 |
H11 |
108.814 |
|
O5 |
C4 |
H11 |
125.308 |
|
H6 |
C1 |
H7 |
108.587 |
|
H6 |
C1 |
H8 |
108.587 |
|
H7 |
C1 |
H8 |
108.542 |
|
H9 |
C2 |
H10 |
107.600 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.