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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
BLYP/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2053 |
-0.2822 |
0.0000 |
|
-2.2229 |
-0.0391 |
0.0000 |
| C2 |
-0.7148 |
-0.5842 |
0.0000 |
|
-0.7745 |
-0.5024 |
0.0000 |
| O3 |
0.0000 |
0.7035 |
0.0000 |
|
0.0770 |
0.6993 |
0.0000 |
| C4 |
1.3542 |
0.6369 |
0.0000 |
|
1.4158 |
0.4847 |
0.0000 |
| O5 |
2.0254 |
-0.3719 |
0.0000 |
|
1.9725 |
-0.5915 |
0.0000 |
| H6 |
-2.7693 |
-1.2236 |
0.0000 |
|
-2.8866 |
-0.9130 |
0.0000 |
| H7 |
-2.4932 |
0.2899 |
0.8896 |
|
-2.4465 |
0.5612 |
0.8896 |
| H8 |
-2.4932 |
0.2899 |
-0.8896 |
|
-2.4465 |
0.5612 |
-0.8896 |
| H9 |
-0.4040 |
-1.1489 |
-0.8868 |
|
-0.5273 |
-1.0978 |
-0.8868 |
| H10 |
-0.4040 |
-1.1489 |
0.8868 |
|
-0.5273 |
-1.0978 |
0.8868 |
| H11 |
1.7556 |
1.6665 |
0.0000 |
|
1.9275 |
1.4642 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5207 |
2.4155 |
3.6762 |
4.2316 |
1.0973 |
1.0962 |
1.0962 |
2.1868 |
2.1868 |
4.4143 |
| C2 |
1.5207 |
|
1.4727 |
2.4024 |
2.7484 |
2.1517 |
2.1721 |
2.1721 |
1.0963 |
1.0963 |
3.3419 |
| O3 |
2.4155 |
1.4727 |
|
1.3558 |
2.2932 |
3.3738 |
2.6793 |
2.6793 |
2.0931 |
2.0931 |
2.0024 |
| C4 |
3.6762 |
2.4024 |
1.3558 |
|
1.2117 |
4.5237 |
3.9641 |
3.9641 |
2.6583 |
2.6583 |
1.1051 |
| O5 |
4.2316 |
2.7484 |
2.2932 |
1.2117 |
| 4.8697 |
4.6527 |
4.6527 |
2.7004 |
2.7004 |
2.0562 |
| H6 |
1.0973 |
2.1517 |
3.3738 |
4.5237 |
4.8697 |
| 1.7771 |
1.7771 |
2.5272 |
2.5272 |
5.3690 |
| H7 |
1.0962 |
2.1721 |
2.6793 |
3.9641 |
4.6527 |
1.7771 |
| 1.7792 |
3.0969 |
2.5368 |
4.5540 |
| H8 |
1.0962 |
2.1721 |
2.6793 |
3.9641 |
4.6527 |
1.7771 |
1.7792 |
| 2.5368 |
3.0969 |
4.5540 |
| H9 |
2.1868 |
1.0963 |
2.0931 |
2.6583 |
2.7004 |
2.5272 |
3.0969 |
2.5368 |
| 1.7736 |
3.6574 |
| H10 |
2.1868 |
1.0963 |
2.0931 |
2.6583 |
2.7004 |
2.5272 |
2.5368 |
3.0969 |
1.7736 |
| 3.6574 |
| H11 |
4.4143 |
3.3419 |
2.0024 |
1.1051 |
2.0562 |
5.3690 |
4.5540 |
4.5540 |
3.6574 |
3.6574 |
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Maximum atom distance is 5.3690Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.584 |
|
C2 |
O3 |
C4 |
116.218 |
|
O3 |
C4 |
O5 |
126.457 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.342 |
|
C1 |
C2 |
H10 |
112.342 |
|
C2 |
C1 |
H6 |
109.477 |
|
C2 |
C1 |
H7 |
111.165 |
|
C2 |
C1 |
H8 |
111.165 |
|
O3 |
C2 |
H9 |
108.228 |
|
O3 |
C2 |
H10 |
108.228 |
|
O3 |
C4 |
H11 |
108.484 |
|
O5 |
C4 |
H11 |
125.059 |
|
H6 |
C1 |
H7 |
108.224 |
|
H6 |
C1 |
H8 |
108.224 |
|
H7 |
C1 |
H8 |
108.491 |
|
H9 |
C2 |
H10 |
107.968 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.