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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
MP2/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1735 |
-0.2592 |
0.0000 |
|
-2.1883 |
-0.0485 |
0.0000 |
| C2 |
-0.6957 |
-0.5604 |
0.0000 |
|
-0.7464 |
-0.4908 |
0.0000 |
| O3 |
0.0000 |
0.7073 |
0.0000 |
|
0.0682 |
0.7040 |
0.0000 |
| C4 |
1.3389 |
0.6174 |
0.0000 |
|
1.3922 |
0.4854 |
0.0000 |
| O5 |
1.9798 |
-0.4059 |
0.0000 |
|
1.9314 |
-0.5948 |
0.0000 |
| H6 |
-2.7351 |
-1.1935 |
0.0000 |
|
-2.8374 |
-0.9243 |
0.0000 |
| H7 |
-2.4499 |
0.3106 |
0.8856 |
|
-2.4086 |
0.5453 |
0.8856 |
| H8 |
-2.4499 |
0.3106 |
-0.8856 |
|
-2.4086 |
0.5453 |
-0.8856 |
| H9 |
-0.3939 |
-1.1251 |
-0.8822 |
|
-0.5006 |
-1.0819 |
-0.8822 |
| H10 |
-0.3939 |
-1.1251 |
0.8822 |
|
-0.5006 |
-1.0819 |
0.8822 |
| H11 |
1.7658 |
1.6252 |
0.0000 |
|
1.9142 |
1.4474 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5082 |
2.3787 |
3.6201 |
4.1558 |
1.0901 |
1.0888 |
1.0888 |
2.1667 |
2.1667 |
4.3667 |
| C2 |
1.5082 |
|
1.4460 |
2.3509 |
2.6799 |
2.1355 |
2.1495 |
2.1495 |
1.0900 |
1.0900 |
3.2917 |
| O3 |
2.3787 |
1.4460 |
|
1.3419 |
2.2713 |
3.3307 |
2.6351 |
2.6351 |
2.0715 |
2.0715 |
1.9901 |
| C4 |
3.6201 |
2.3509 |
1.3419 |
|
1.2074 |
4.4584 |
3.9030 |
3.9030 |
2.6110 |
2.6110 |
1.0945 |
| O5 |
4.1558 |
2.6799 |
2.2713 |
1.2074 |
| 4.7802 |
4.5738 |
4.5738 |
2.6325 |
2.6325 |
2.0423 |
| H6 |
1.0901 |
2.1355 |
3.3307 |
4.4584 |
4.7802 |
| 1.7686 |
1.7686 |
2.5028 |
2.5028 |
5.3106 |
| H7 |
1.0888 |
2.1495 |
2.6351 |
3.9030 |
4.5738 |
1.7686 |
| 1.7713 |
3.0681 |
2.5076 |
4.5038 |
| H8 |
1.0888 |
2.1495 |
2.6351 |
3.9030 |
4.5738 |
1.7686 |
1.7713 |
| 2.5076 |
3.0681 |
4.5038 |
| H9 |
2.1667 |
1.0900 |
2.0715 |
2.6110 |
2.6325 |
2.5028 |
3.0681 |
2.5076 |
| 1.7644 |
3.6065 |
| H10 |
2.1667 |
1.0900 |
2.0715 |
2.6110 |
2.6325 |
2.5028 |
2.5076 |
3.0681 |
1.7644 |
| 3.6065 |
| H11 |
4.3667 |
3.2917 |
1.9901 |
1.0945 |
2.0423 |
5.3106 |
4.5038 |
4.5038 |
3.6065 |
3.6065 |
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Maximum atom distance is 5.3106Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.236 |
|
C2 |
O3 |
C4 |
114.916 |
|
O3 |
C4 |
O5 |
125.901 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.005 |
|
C1 |
C2 |
H10 |
112.005 |
|
C2 |
C1 |
H6 |
109.490 |
|
C2 |
C1 |
H7 |
110.690 |
|
C2 |
C1 |
H8 |
110.690 |
|
O3 |
C2 |
H9 |
108.722 |
|
O3 |
C2 |
H10 |
108.722 |
|
O3 |
C4 |
H11 |
109.114 |
|
O5 |
C4 |
H11 |
124.985 |
|
H6 |
C1 |
H7 |
108.524 |
|
H6 |
C1 |
H8 |
108.524 |
|
H7 |
C1 |
H8 |
108.865 |
|
H9 |
C2 |
H10 |
108.063 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.