|
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
CISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1680 |
-0.2674 |
0.0000 |
|
-2.1841 |
-0.0399 |
0.0000 |
| C2 |
-0.6893 |
-0.5695 |
0.0000 |
|
-0.7449 |
-0.4945 |
0.0000 |
| O3 |
0.0000 |
0.6910 |
0.0000 |
|
0.0720 |
0.6873 |
0.0000 |
| C4 |
1.3271 |
0.6253 |
0.0000 |
|
1.3851 |
0.4835 |
0.0000 |
| O5 |
1.9789 |
-0.3799 |
0.0000 |
|
1.9285 |
-0.5842 |
0.0000 |
| H6 |
-2.7361 |
-1.1962 |
0.0000 |
|
-2.8459 |
-0.9044 |
0.0000 |
| H7 |
-2.4428 |
0.3057 |
0.8827 |
|
-2.3976 |
0.5587 |
0.8827 |
| H8 |
-2.4428 |
0.3057 |
-0.8827 |
|
-2.3976 |
0.5587 |
-0.8827 |
| H9 |
-0.3874 |
-1.1337 |
-0.8789 |
|
-0.5035 |
-1.0871 |
-0.8789 |
| H10 |
-0.3874 |
-1.1337 |
0.8789 |
|
-0.5035 |
-1.0871 |
0.8789 |
| H11 |
1.7468 |
1.6330 |
0.0000 |
|
1.9076 |
1.4420 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5092 |
2.3704 |
3.6073 |
4.1484 |
1.0888 |
1.0876 |
1.0876 |
2.1665 |
2.1665 |
4.3517 |
| C2 |
1.5092 |
|
1.4367 |
2.3438 |
2.6749 |
2.1406 |
2.1493 |
2.1493 |
1.0872 |
1.0872 |
3.2842 |
| O3 |
2.3704 |
1.4367 |
|
1.3287 |
2.2501 |
3.3239 |
2.6258 |
2.6258 |
2.0621 |
2.0621 |
1.9846 |
| C4 |
3.6073 |
2.3438 |
1.3287 |
|
1.1980 |
4.4528 |
3.8850 |
3.8850 |
2.6089 |
2.6089 |
1.0916 |
| O5 |
4.1484 |
2.6749 |
2.2501 |
1.1980 |
| 4.7851 |
4.5607 |
4.5607 |
2.6344 |
2.6344 |
2.0262 |
| H6 |
1.0888 |
2.1406 |
3.3239 |
4.4528 |
4.7851 |
| 1.7666 |
1.7666 |
2.5086 |
2.5086 |
5.3010 |
| H7 |
1.0876 |
2.1493 |
2.6258 |
3.8850 |
4.5607 |
1.7666 |
| 1.7653 |
3.0659 |
2.5092 |
4.4826 |
| H8 |
1.0876 |
2.1493 |
2.6258 |
3.8850 |
4.5607 |
1.7666 |
1.7653 |
| 2.5092 |
3.0659 |
4.4826 |
| H9 |
2.1665 |
1.0872 |
2.0621 |
2.6089 |
2.6344 |
2.5086 |
3.0659 |
2.5092 |
| 1.7579 |
3.6030 |
| H10 |
2.1665 |
1.0872 |
2.0621 |
2.6089 |
2.6344 |
2.5086 |
2.5092 |
3.0659 |
1.7579 |
| 3.6030 |
| H11 |
4.3517 |
3.2842 |
1.9846 |
1.0916 |
2.0262 |
5.3010 |
4.4826 |
4.4826 |
3.6030 |
3.6030 |
|
Maximum atom distance is 5.3010Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.124 |
|
C2 |
O3 |
C4 |
115.836 |
|
O3 |
C4 |
O5 |
125.794 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.085 |
|
C1 |
C2 |
H10 |
112.085 |
|
C2 |
C1 |
H6 |
109.903 |
|
C2 |
C1 |
H7 |
110.669 |
|
C2 |
C1 |
H8 |
110.669 |
|
O3 |
C2 |
H9 |
108.787 |
|
O3 |
C2 |
H10 |
108.787 |
|
O3 |
C4 |
H11 |
109.777 |
|
O5 |
C4 |
H11 |
124.429 |
|
H6 |
C1 |
H7 |
108.521 |
|
H6 |
C1 |
H8 |
108.521 |
|
H7 |
C1 |
H8 |
108.494 |
|
H9 |
C2 |
H10 |
107.890 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.