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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1755 |
-0.2738 |
0.0000 |
|
-2.1922 |
-0.0460 |
0.0000 |
| C2 |
-0.6938 |
-0.5644 |
0.0000 |
|
-0.7487 |
-0.4892 |
0.0000 |
| O3 |
0.0000 |
0.7019 |
0.0000 |
|
0.0730 |
0.6981 |
0.0000 |
| C4 |
1.3363 |
0.6256 |
0.0000 |
|
1.3941 |
0.4832 |
0.0000 |
| O5 |
1.9852 |
-0.3879 |
0.0000 |
|
1.9341 |
-0.5923 |
0.0000 |
| H6 |
-2.7417 |
-1.2176 |
0.0000 |
|
-2.8535 |
-0.9258 |
0.0000 |
| H7 |
-2.4648 |
0.3021 |
0.8919 |
|
-2.4200 |
0.5569 |
0.8919 |
| H8 |
-2.4648 |
0.3021 |
-0.8919 |
|
-2.4200 |
0.5569 |
-0.8919 |
| H9 |
-0.3820 |
-1.1383 |
-0.8872 |
|
-0.4983 |
-1.0924 |
-0.8872 |
| H10 |
-0.3820 |
-1.1383 |
0.8872 |
|
-0.4983 |
-1.0924 |
0.8872 |
| H11 |
1.7518 |
1.6544 |
0.0000 |
|
1.9144 |
1.4632 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5099 |
2.3843 |
3.6251 |
4.1623 |
1.1006 |
1.1004 |
1.1004 |
2.1797 |
2.1797 |
4.3751 |
| C2 |
1.5099 |
|
1.4439 |
2.3531 |
2.6848 |
2.1495 |
2.1640 |
2.1640 |
1.1017 |
1.1017 |
3.3021 |
| O3 |
2.3843 |
1.4439 |
|
1.3384 |
2.2646 |
3.3468 |
2.6515 |
2.6515 |
2.0782 |
2.0782 |
1.9940 |
| C4 |
3.6251 |
2.3531 |
1.3384 |
|
1.2034 |
4.4751 |
3.9177 |
3.9177 |
2.6173 |
2.6173 |
1.1095 |
| O5 |
4.1623 |
2.6848 |
2.2646 |
1.2034 |
| 4.7991 |
4.5906 |
4.5906 |
2.6370 |
2.6370 |
2.0556 |
| H6 |
1.1006 |
2.1495 |
3.3468 |
4.4751 |
4.7991 |
| 1.7837 |
1.7837 |
2.5222 |
2.5222 |
5.3329 |
| H7 |
1.1004 |
2.1640 |
2.6515 |
3.9177 |
4.5906 |
1.7837 |
| 1.7837 |
3.0948 |
2.5324 |
4.5170 |
| H8 |
1.1004 |
2.1640 |
2.6515 |
3.9177 |
4.5906 |
1.7837 |
1.7837 |
| 2.5324 |
3.0948 |
4.5170 |
| H9 |
2.1797 |
1.1017 |
2.0782 |
2.6173 |
2.6370 |
2.5222 |
3.0948 |
2.5324 |
| 1.7744 |
3.6247 |
| H10 |
2.1797 |
1.1017 |
2.0782 |
2.6173 |
2.6370 |
2.5222 |
2.5324 |
3.0948 |
1.7744 |
| 3.6247 |
| H11 |
4.3751 |
3.3021 |
1.9940 |
1.1095 |
2.0556 |
5.3329 |
4.5170 |
4.5170 |
3.6247 |
3.6247 |
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Maximum atom distance is 5.3329Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.622 |
|
C2 |
O3 |
C4 |
115.451 |
|
O3 |
C4 |
O5 |
125.900 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.211 |
|
C1 |
C2 |
H10 |
112.211 |
|
C2 |
C1 |
H6 |
109.862 |
|
C2 |
C1 |
H7 |
111.021 |
|
C2 |
C1 |
H8 |
111.021 |
|
O3 |
C2 |
H9 |
108.710 |
|
O3 |
C2 |
H10 |
108.710 |
|
O3 |
C4 |
H11 |
108.725 |
|
O5 |
C4 |
H11 |
125.375 |
|
H6 |
C1 |
H7 |
108.277 |
|
H6 |
C1 |
H8 |
108.277 |
|
H7 |
C1 |
H8 |
108.292 |
|
H9 |
C2 |
H10 |
107.285 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.