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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1793 |
-0.2544 |
0.0000 |
|
-2.1936 |
-0.0472 |
0.0000 |
| C2 |
-0.6966 |
-0.5648 |
0.0000 |
|
-0.7469 |
-0.4964 |
0.0000 |
| O3 |
0.0000 |
0.7074 |
0.0000 |
|
0.0669 |
0.7042 |
0.0000 |
| C4 |
1.3418 |
0.6180 |
0.0000 |
|
1.3942 |
0.4884 |
0.0000 |
| O5 |
1.9841 |
-0.4093 |
0.0000 |
|
1.9365 |
-0.5951 |
0.0000 |
| H6 |
-2.7558 |
-1.1875 |
0.0000 |
|
-2.8557 |
-0.9215 |
0.0000 |
| H7 |
-2.4525 |
0.3241 |
0.8892 |
|
-2.4109 |
0.5546 |
0.8892 |
| H8 |
-2.4525 |
0.3241 |
-0.8892 |
|
-2.4109 |
0.5546 |
-0.8892 |
| H9 |
-0.3915 |
-1.1335 |
-0.8857 |
|
-0.4970 |
-1.0914 |
-0.8857 |
| H10 |
-0.3915 |
-1.1335 |
0.8857 |
|
-0.4970 |
-1.0914 |
0.8857 |
| H11 |
1.7761 |
1.6287 |
0.0000 |
|
1.9222 |
1.4535 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5148 |
2.3821 |
3.6276 |
4.1663 |
1.0968 |
1.0955 |
1.0955 |
2.1802 |
2.1802 |
4.3808 |
| C2 |
1.5148 |
|
1.4505 |
2.3567 |
2.6853 |
2.1512 |
2.1597 |
2.1597 |
1.0958 |
1.0958 |
3.3055 |
| O3 |
2.3821 |
1.4505 |
|
1.3447 |
2.2768 |
3.3444 |
2.6368 |
2.6368 |
2.0800 |
2.0800 |
2.0009 |
| C4 |
3.6276 |
2.3567 |
1.3447 |
|
1.2116 |
4.4777 |
3.9082 |
3.9082 |
2.6185 |
2.6185 |
1.1001 |
| O5 |
4.1663 |
2.6853 |
2.2768 |
1.2116 |
| 4.8034 |
4.5840 |
4.5840 |
2.6368 |
2.6368 |
2.0486 |
| H6 |
1.0968 |
2.1512 |
3.3444 |
4.4777 |
4.8034 |
| 1.7798 |
1.7798 |
2.5253 |
2.5253 |
5.3356 |
| H7 |
1.0955 |
2.1597 |
2.6368 |
3.9082 |
4.5840 |
1.7798 |
| 1.7785 |
3.0859 |
2.5244 |
4.5138 |
| H8 |
1.0955 |
2.1597 |
2.6368 |
3.9082 |
4.5840 |
1.7798 |
1.7785 |
| 2.5244 |
3.0859 |
4.5138 |
| H9 |
2.1802 |
1.0958 |
2.0800 |
2.6185 |
2.6368 |
2.5253 |
3.0859 |
2.5244 |
| 1.7714 |
3.6212 |
| H10 |
2.1802 |
1.0958 |
2.0800 |
2.6185 |
2.6368 |
2.5253 |
2.5244 |
3.0859 |
1.7714 |
| 3.6212 |
| H11 |
4.3808 |
3.3055 |
2.0009 |
1.1001 |
2.0486 |
5.3356 |
4.5138 |
4.5138 |
3.6212 |
3.6212 |
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Maximum atom distance is 5.3356Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
106.878 |
|
C2 |
O3 |
C4 |
114.894 |
|
O3 |
C4 |
O5 |
125.827 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.262 |
|
C1 |
C2 |
H10 |
112.262 |
|
C2 |
C1 |
H6 |
109.882 |
|
C2 |
C1 |
H7 |
110.631 |
|
C2 |
C1 |
H8 |
110.631 |
|
O3 |
C2 |
H9 |
108.749 |
|
O3 |
C2 |
H10 |
108.749 |
|
O3 |
C4 |
H11 |
109.445 |
|
O5 |
C4 |
H11 |
124.728 |
|
H6 |
C1 |
H7 |
108.554 |
|
H6 |
C1 |
H8 |
108.554 |
|
H7 |
C1 |
H8 |
108.530 |
|
H9 |
C2 |
H10 |
107.846 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.