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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
M06-2X/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1679 |
-0.2804 |
0.0000 |
|
-2.1855 |
-0.0432 |
0.0000 |
| C2 |
-0.6873 |
-0.5664 |
0.0000 |
|
-0.7448 |
-0.4883 |
0.0000 |
| O3 |
0.0000 |
0.6975 |
0.0000 |
|
0.0758 |
0.6934 |
0.0000 |
| C4 |
1.3287 |
0.6299 |
0.0000 |
|
1.3893 |
0.4818 |
0.0000 |
| O5 |
1.9728 |
-0.3780 |
0.0000 |
|
1.9200 |
-0.5902 |
0.0000 |
| H6 |
-2.7236 |
-1.2170 |
0.0000 |
|
-2.8397 |
-0.9138 |
0.0000 |
| H7 |
-2.4495 |
0.2895 |
0.8839 |
|
-2.4035 |
0.5540 |
0.8839 |
| H8 |
-2.4495 |
0.2895 |
-0.8839 |
|
-2.4035 |
0.5540 |
-0.8839 |
| H9 |
-0.3768 |
-1.1287 |
-0.8804 |
|
-0.4973 |
-1.0810 |
-0.8804 |
| H10 |
-0.3768 |
-1.1287 |
0.8804 |
|
-0.4973 |
-1.0810 |
0.8804 |
| H11 |
1.7528 |
1.6404 |
0.0000 |
|
1.9207 |
1.4402 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5080 |
2.3783 |
3.6132 |
4.1418 |
1.0890 |
1.0887 |
1.0887 |
2.1685 |
2.1685 |
4.3660 |
| C2 |
1.5080 |
|
1.4387 |
2.3442 |
2.6667 |
2.1377 |
2.1492 |
2.1492 |
1.0898 |
1.0898 |
3.2900 |
| O3 |
2.3783 |
1.4387 |
|
1.3305 |
2.2469 |
3.3292 |
2.6358 |
2.6358 |
2.0621 |
2.0621 |
1.9903 |
| C4 |
3.6132 |
2.3442 |
1.3305 |
|
1.1961 |
4.4533 |
3.8951 |
3.8951 |
2.6032 |
2.6032 |
1.0959 |
| O5 |
4.1418 |
2.6667 |
2.2469 |
1.1961 |
| 4.7707 |
4.5588 |
4.5588 |
2.6190 |
2.6190 |
2.0304 |
| H6 |
1.0890 |
2.1377 |
3.3292 |
4.4533 |
4.7707 |
| 1.7681 |
1.7681 |
2.5080 |
2.5080 |
5.3107 |
| H7 |
1.0887 |
2.1492 |
2.6358 |
3.8951 |
4.5588 |
1.7681 |
| 1.7677 |
3.0692 |
2.5114 |
4.5017 |
| H8 |
1.0887 |
2.1492 |
2.6358 |
3.8951 |
4.5588 |
1.7681 |
1.7677 |
| 2.5114 |
3.0692 |
4.5017 |
| H9 |
2.1685 |
1.0898 |
2.0621 |
2.6032 |
2.6190 |
2.5080 |
3.0692 |
2.5114 |
| 1.7609 |
3.6026 |
| H10 |
2.1685 |
1.0898 |
2.0621 |
2.6032 |
2.6190 |
2.5080 |
2.5114 |
3.0692 |
1.7609 |
| 3.6026 |
| H11 |
4.3660 |
3.2900 |
1.9903 |
1.0959 |
2.0304 |
5.3107 |
4.5017 |
4.5017 |
3.6026 |
3.6026 |
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Maximum atom distance is 5.3107Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.607 |
|
C2 |
O3 |
C4 |
115.623 |
|
O3 |
C4 |
O5 |
125.490 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.180 |
|
C1 |
C2 |
H10 |
112.180 |
|
C2 |
C1 |
H6 |
109.750 |
|
C2 |
C1 |
H7 |
110.682 |
|
C2 |
C1 |
H8 |
110.682 |
|
O3 |
C2 |
H9 |
108.494 |
|
O3 |
C2 |
H10 |
108.494 |
|
O3 |
C4 |
H11 |
109.852 |
|
O5 |
C4 |
H11 |
124.657 |
|
H6 |
C1 |
H7 |
108.559 |
|
H6 |
C1 |
H8 |
108.559 |
|
H7 |
C1 |
H8 |
108.549 |
|
H9 |
C2 |
H10 |
107.774 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.