|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HCOOC2H5 (Ethyl formate)
1A' CS trans
1910171554
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 INChIKey=WBJINCZRORDGAQ-UHFFFAOYSA-N
B3LYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1850 |
-0.2737 |
0.0000 |
|
2.2011 |
0.0632 |
0.0000 |
| C2 |
-0.6985 |
-0.5714 |
0.0000 |
|
0.7500 |
0.5018 |
0.0000 |
| O3 |
0.0000 |
0.6999 |
0.0000 |
|
-0.0670 |
-0.6966 |
0.0000 |
| C4 |
1.3397 |
0.6294 |
0.0000 |
|
-1.3938 |
-0.4981 |
0.0000 |
| O5 |
1.9976 |
-0.3828 |
0.0000 |
|
-1.9517 |
0.5724 |
0.0000 |
| H6 |
-2.7494 |
-1.2112 |
0.0000 |
|
2.8528 |
0.9423 |
0.0000 |
| H7 |
-2.4695 |
0.2994 |
0.8869 |
|
2.4294 |
-0.5346 |
0.8869 |
| H8 |
-2.4695 |
0.2994 |
-0.8869 |
|
2.4294 |
-0.5346 |
-0.8869 |
| H9 |
-0.3906 |
-1.1400 |
-0.8829 |
|
0.4980 |
1.0974 |
-0.8829 |
| H10 |
-0.3906 |
-1.1400 |
0.8829 |
|
0.4980 |
1.0974 |
0.8829 |
| H11 |
1.7520 |
1.6504 |
0.0000 |
|
-1.9021 |
-1.4750 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5160 |
2.3921 |
3.6385 |
4.1839 |
1.0942 |
1.0936 |
1.0936 |
2.1794 |
2.1794 |
4.3820 |
| C2 |
1.5160 |
|
1.4505 |
2.3656 |
2.7027 |
2.1484 |
2.1636 |
2.1636 |
1.0944 |
1.0944 |
3.3078 |
| O3 |
2.3921 |
1.4505 |
|
1.3415 |
2.2721 |
3.3483 |
2.6543 |
2.6543 |
2.0778 |
2.0778 |
1.9933 |
| C4 |
3.6385 |
2.3656 |
1.3415 |
|
1.2072 |
4.4842 |
3.9249 |
3.9249 |
2.6276 |
2.6276 |
1.1011 |
| O5 |
4.1839 |
2.7027 |
2.2721 |
1.2072 |
| 4.8187 |
4.6050 |
4.6050 |
2.6564 |
2.6564 |
2.0479 |
| H6 |
1.0942 |
2.1484 |
3.3483 |
4.4842 |
4.8187 |
| 1.7740 |
1.7740 |
2.5196 |
2.5196 |
5.3340 |
| H7 |
1.0936 |
2.1636 |
2.6543 |
3.9249 |
4.6050 |
1.7740 |
| 1.7738 |
3.0864 |
2.5286 |
4.5203 |
| H8 |
1.0936 |
2.1636 |
2.6543 |
3.9249 |
4.6050 |
1.7740 |
1.7738 |
| 2.5286 |
3.0864 |
4.5203 |
| H9 |
2.1794 |
1.0944 |
2.0778 |
2.6276 |
2.6564 |
2.5196 |
3.0864 |
2.5286 |
| 1.7658 |
3.6272 |
| H10 |
2.1794 |
1.0944 |
2.0778 |
2.6276 |
2.6564 |
2.5196 |
2.5286 |
3.0864 |
1.7658 |
| 3.6272 |
| H11 |
4.3820 |
3.3078 |
1.9933 |
1.1011 |
2.0479 |
5.3340 |
4.5203 |
4.5203 |
3.6272 |
3.6272 |
|
Maximum atom distance is 5.3340Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.467 |
|
C2 |
O3 |
C4 |
115.775 |
|
O3 |
C4 |
O5 |
126.036 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.203 |
|
C1 |
C2 |
H10 |
112.203 |
|
C2 |
C1 |
H6 |
109.730 |
|
C2 |
C1 |
H7 |
110.975 |
|
C2 |
C1 |
H8 |
110.975 |
|
O3 |
C2 |
H9 |
108.658 |
|
O3 |
C2 |
H10 |
108.658 |
|
O3 |
C4 |
H11 |
108.980 |
|
O5 |
C4 |
H11 |
124.985 |
|
H6 |
C1 |
H7 |
108.349 |
|
H6 |
C1 |
H8 |
108.349 |
|
H7 |
C1 |
H8 |
108.380 |
|
H9 |
C2 |
H10 |
107.557 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.