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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=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1690 |
-0.2727 |
0.0000 |
|
2.1857 |
0.0421 |
0.0000 |
| C2 |
-0.6832 |
-0.5637 |
0.0000 |
|
0.7390 |
0.4884 |
0.0000 |
| O3 |
0.0000 |
0.6999 |
0.0000 |
|
-0.0739 |
-0.6960 |
0.0000 |
| C4 |
1.3294 |
0.6223 |
0.0000 |
|
-1.3877 |
-0.4784 |
0.0000 |
| O5 |
1.9707 |
-0.3848 |
0.0000 |
|
-1.9190 |
0.5908 |
0.0000 |
| H6 |
-2.7328 |
-1.2090 |
0.0000 |
|
2.8452 |
0.9135 |
0.0000 |
| H7 |
-2.4491 |
0.3006 |
0.8861 |
|
2.4037 |
-0.5577 |
0.8861 |
| H8 |
-2.4491 |
0.3006 |
-0.8861 |
|
2.4037 |
-0.5577 |
-0.8861 |
| H9 |
-0.3773 |
-1.1312 |
-0.8823 |
|
0.4947 |
1.0850 |
-0.8823 |
| H10 |
-0.3773 |
-1.1312 |
0.8823 |
|
0.4947 |
1.0850 |
0.8823 |
| H11 |
1.7571 |
1.6334 |
0.0000 |
|
-1.9198 |
-1.4386 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5140 |
2.3771 |
3.6111 |
4.1412 |
1.0929 |
1.0919 |
1.0919 |
2.1739 |
2.1739 |
4.3643 |
| C2 |
1.5140 |
|
1.4365 |
2.3361 |
2.6600 |
2.1487 |
2.1565 |
2.1565 |
1.0928 |
1.0928 |
3.2837 |
| O3 |
2.3771 |
1.4365 |
|
1.3317 |
2.2495 |
3.3335 |
2.6349 |
2.6349 |
2.0673 |
2.0673 |
1.9897 |
| C4 |
3.6111 |
2.3361 |
1.3317 |
|
1.1939 |
4.4559 |
3.8944 |
3.8944 |
2.6011 |
2.6011 |
1.0978 |
| O5 |
4.1412 |
2.6600 |
2.2495 |
1.1939 |
| 4.7752 |
4.5596 |
4.5596 |
2.6170 |
2.6170 |
2.0294 |
| H6 |
1.0929 |
2.1487 |
3.3335 |
4.4559 |
4.7752 |
| 1.7733 |
1.7733 |
2.5165 |
2.5165 |
5.3139 |
| H7 |
1.0919 |
2.1565 |
2.6349 |
3.8944 |
4.5596 |
1.7733 |
| 1.7722 |
3.0773 |
2.5185 |
4.5004 |
| H8 |
1.0919 |
2.1565 |
2.6349 |
3.8944 |
4.5596 |
1.7733 |
1.7722 |
| 2.5185 |
3.0773 |
4.5004 |
| H9 |
2.1739 |
1.0928 |
2.0673 |
2.6011 |
2.6170 |
2.5165 |
3.0773 |
2.5185 |
| 1.7646 |
3.6023 |
| H10 |
2.1739 |
1.0928 |
2.0673 |
2.6011 |
2.6170 |
2.5165 |
2.5185 |
3.0773 |
1.7646 |
| 3.6023 |
| H11 |
4.3643 |
3.2837 |
1.9897 |
1.0978 |
2.0294 |
5.3139 |
4.5004 |
4.5004 |
3.6023 |
3.6023 |
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Maximum atom distance is 5.3139Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.320 |
|
C2 |
O3 |
C4 |
115.060 |
|
O3 |
C4 |
O5 |
125.829 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
111.999 |
|
C1 |
C2 |
H10 |
111.999 |
|
C2 |
C1 |
H6 |
109.974 |
|
C2 |
C1 |
H7 |
110.651 |
|
C2 |
C1 |
H8 |
110.651 |
|
O3 |
C2 |
H9 |
108.884 |
|
O3 |
C2 |
H10 |
108.884 |
|
O3 |
C4 |
H11 |
109.590 |
|
O5 |
C4 |
H11 |
124.581 |
|
H6 |
C1 |
H7 |
108.509 |
|
H6 |
C1 |
H8 |
108.509 |
|
H7 |
C1 |
H8 |
108.482 |
|
H9 |
C2 |
H10 |
107.685 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.