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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
CCD/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1857 |
-0.2699 |
0.0000 |
|
2.2017 |
0.0527 |
0.0000 |
| C2 |
-0.6930 |
-0.5671 |
0.0000 |
|
0.7457 |
0.4959 |
0.0000 |
| O3 |
0.0000 |
0.7088 |
0.0000 |
|
-0.0700 |
-0.7053 |
0.0000 |
| C4 |
1.3423 |
0.6258 |
0.0000 |
|
-1.3975 |
-0.4901 |
0.0000 |
| O5 |
1.9872 |
-0.3960 |
0.0000 |
|
-1.9384 |
0.5903 |
0.0000 |
| H6 |
-2.7490 |
-1.2180 |
0.0000 |
|
2.8559 |
0.9405 |
0.0000 |
| H7 |
-2.4694 |
0.3064 |
0.8954 |
|
2.4271 |
-0.5488 |
0.8954 |
| H8 |
-2.4694 |
0.3064 |
-0.8954 |
|
2.4271 |
-0.5488 |
-0.8954 |
| H9 |
-0.3843 |
-1.1358 |
-0.8920 |
|
0.4946 |
1.0923 |
-0.8920 |
| H10 |
-0.3843 |
-1.1358 |
0.8920 |
|
0.4946 |
1.0923 |
0.8920 |
| H11 |
1.7773 |
1.6417 |
0.0000 |
|
-1.9308 |
-1.4581 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5220 |
2.3948 |
3.6399 |
4.1749 |
1.1028 |
1.1020 |
1.1020 |
2.1887 |
2.1887 |
4.4000 |
| C2 |
1.5220 |
|
1.4520 |
2.3591 |
2.6857 |
2.1566 |
2.1727 |
2.1727 |
1.1020 |
1.1020 |
3.3138 |
| O3 |
2.3948 |
1.4520 |
|
1.3449 |
2.2737 |
3.3571 |
2.6574 |
2.6574 |
2.0847 |
2.0847 |
2.0073 |
| C4 |
3.6399 |
2.3591 |
1.3449 |
|
1.2083 |
4.4876 |
3.9285 |
3.9285 |
2.6229 |
2.6229 |
1.1052 |
| O5 |
4.1749 |
2.6857 |
2.2737 |
1.2083 |
| 4.8071 |
4.5997 |
4.5997 |
2.6395 |
2.6395 |
2.0485 |
| H6 |
1.1028 |
2.1566 |
3.3571 |
4.4876 |
4.8071 |
| 1.7899 |
1.7899 |
2.5287 |
2.5287 |
5.3541 |
| H7 |
1.1020 |
2.1727 |
2.6574 |
3.9285 |
4.5997 |
1.7899 |
| 1.7909 |
3.1020 |
2.5353 |
4.5409 |
| H8 |
1.1020 |
2.1727 |
2.6574 |
3.9285 |
4.5997 |
1.7899 |
1.7909 |
| 2.5353 |
3.1020 |
4.5409 |
| H9 |
2.1887 |
1.1020 |
2.0847 |
2.6229 |
2.6395 |
2.5287 |
3.1020 |
2.5353 |
| 1.7840 |
3.6308 |
| H10 |
2.1887 |
1.1020 |
2.0847 |
2.6229 |
2.6395 |
2.5287 |
2.5353 |
3.1020 |
1.7840 |
| 3.6308 |
| H11 |
4.4000 |
3.3138 |
2.0073 |
1.1052 |
2.0485 |
5.3541 |
4.5409 |
4.5409 |
3.6308 |
3.6308 |
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Maximum atom distance is 5.3541Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.248 |
|
C2 |
O3 |
C4 |
114.970 |
|
O3 |
C4 |
O5 |
125.800 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.059 |
|
C1 |
C2 |
H10 |
112.059 |
|
C2 |
C1 |
H6 |
109.456 |
|
C2 |
C1 |
H7 |
110.771 |
|
C2 |
C1 |
H8 |
110.771 |
|
O3 |
C2 |
H9 |
108.648 |
|
O3 |
C2 |
H10 |
108.648 |
|
O3 |
C4 |
H11 |
109.642 |
|
O5 |
C4 |
H11 |
124.558 |
|
H6 |
C1 |
H7 |
108.545 |
|
H6 |
C1 |
H8 |
108.545 |
|
H7 |
C1 |
H8 |
108.694 |
|
H9 |
C2 |
H10 |
108.082 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.