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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
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1739 |
-0.2611 |
0.0000 |
|
-2.1891 |
-0.0453 |
0.0000 |
| C2 |
-0.6909 |
-0.5653 |
0.0000 |
|
-0.7433 |
-0.4943 |
0.0000 |
| O3 |
0.0000 |
0.7038 |
0.0000 |
|
0.0695 |
0.7004 |
0.0000 |
| C4 |
1.3359 |
0.6205 |
0.0000 |
|
1.3906 |
0.4857 |
0.0000 |
| O5 |
1.9771 |
-0.3993 |
0.0000 |
|
1.9280 |
-0.5924 |
0.0000 |
| H6 |
-2.7441 |
-1.1949 |
0.0000 |
|
-2.8486 |
-0.9183 |
0.0000 |
| H7 |
-2.4485 |
0.3150 |
0.8874 |
|
-2.4055 |
0.5550 |
0.8874 |
| H8 |
-2.4485 |
0.3150 |
-0.8874 |
|
-2.4055 |
0.5550 |
-0.8874 |
| H9 |
-0.3859 |
-1.1328 |
-0.8838 |
|
-0.4958 |
-1.0892 |
-0.8838 |
| H10 |
-0.3859 |
-1.1328 |
0.8838 |
|
-0.4958 |
-1.0892 |
0.8838 |
| H11 |
1.7694 |
1.6290 |
0.0000 |
|
1.9215 |
1.4465 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5139 |
2.3784 |
3.6189 |
4.1533 |
1.0942 |
1.0930 |
1.0930 |
2.1767 |
2.1767 |
4.3729 |
| C2 |
1.5139 |
|
1.4450 |
2.3482 |
2.6731 |
2.1476 |
2.1568 |
2.1568 |
1.0937 |
1.0937 |
3.2967 |
| O3 |
2.3784 |
1.4450 |
|
1.3385 |
2.2640 |
3.3370 |
2.6332 |
2.6332 |
2.0744 |
2.0744 |
1.9967 |
| C4 |
3.6189 |
2.3482 |
1.3385 |
|
1.2046 |
4.4657 |
3.8991 |
3.8991 |
2.6115 |
2.6115 |
1.0977 |
| O5 |
4.1533 |
2.6731 |
2.2640 |
1.2046 |
| 4.7878 |
4.5698 |
4.5698 |
2.6273 |
2.6273 |
2.0389 |
| H6 |
1.0942 |
2.1476 |
3.3370 |
4.4657 |
4.7878 |
| 1.7761 |
1.7761 |
2.5191 |
2.5191 |
5.3242 |
| H7 |
1.0930 |
2.1568 |
2.6332 |
3.8991 |
4.5698 |
1.7761 |
| 1.7748 |
3.0802 |
2.5200 |
4.5061 |
| H8 |
1.0930 |
2.1568 |
2.6332 |
3.8991 |
4.5698 |
1.7761 |
1.7748 |
| 2.5200 |
3.0802 |
4.5061 |
| H9 |
2.1767 |
1.0937 |
2.0744 |
2.6115 |
2.6273 |
2.5191 |
3.0802 |
2.5200 |
| 1.7676 |
3.6131 |
| H10 |
2.1767 |
1.0937 |
2.0744 |
2.6115 |
2.6273 |
2.5191 |
2.5200 |
3.0802 |
1.7676 |
| 3.6131 |
| H11 |
4.3729 |
3.2967 |
1.9967 |
1.0977 |
2.0389 |
5.3242 |
4.5061 |
4.5061 |
3.6131 |
3.6131 |
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Maximum atom distance is 5.3242Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
106.971 |
|
C2 |
O3 |
C4 |
114.995 |
|
O3 |
C4 |
O5 |
125.725 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.173 |
|
C1 |
C2 |
H10 |
112.173 |
|
C2 |
C1 |
H6 |
109.816 |
|
C2 |
C1 |
H7 |
110.611 |
|
C2 |
C1 |
H8 |
110.611 |
|
O3 |
C2 |
H9 |
108.810 |
|
O3 |
C2 |
H10 |
108.810 |
|
O3 |
C4 |
H11 |
109.692 |
|
O5 |
C4 |
H11 |
124.583 |
|
H6 |
C1 |
H7 |
108.594 |
|
H6 |
C1 |
H8 |
108.594 |
|
H7 |
C1 |
H8 |
108.557 |
|
H9 |
C2 |
H10 |
107.819 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.