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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 C4H9ClO (1-Chloro-2-ethoxyethane)
1A' CS
1910171554
InChI=1S/C4H9ClO/c1-2-6-4-3-5/h2-4H2,1H3 INChIKey=GPTVQTPMFOLLOA-UHFFFAOYSA-N
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-1.3540 |
-0.2594 |
0.0000 |
| Cl2 |
-2.6542 |
0.9600 |
0.0000 |
| C3 |
0.0000 |
0.4160 |
0.0000 |
| C4 |
3.2214 |
-1.3209 |
0.0000 |
| C5 |
2.2888 |
-0.1313 |
0.0000 |
| O6 |
0.9548 |
-0.6292 |
0.0000 |
| H7 |
4.2635 |
-0.9904 |
0.0000 |
| H8 |
-1.4686 |
-0.8795 |
0.8886 |
| H9 |
-1.4686 |
-0.8795 |
-0.8886 |
| H10 |
0.1086 |
1.0538 |
-0.8894 |
| H11 |
0.1086 |
1.0538 |
0.8894 |
| H12 |
3.0483 |
-1.9344 |
-0.8862 |
| H13 |
3.0483 |
-1.9344 |
0.8862 |
| H14 |
2.4528 |
0.4984 |
0.8873 |
| H15 |
2.4528 |
0.4984 |
-0.8873 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7826 |
1.5131 |
4.6969 |
3.6451 |
2.3382 |
5.6649 |
1.0896 |
1.0896 |
2.1575 |
2.1575 |
4.7929 |
4.7929 |
3.9817 |
3.9817 |
| Cl2 |
1.7826 |
| 2.7094 |
6.3028 |
5.0620 |
3.9434 |
7.1874 |
2.3620 |
2.3620 |
2.9039 |
2.9039 |
6.4561 |
6.4561 |
5.2041 |
5.2041 |
| C3 |
1.5131 |
2.7094 |
| 3.6598 |
2.3533 |
1.4156 |
4.4895 |
2.1505 |
2.1505 |
1.0998 |
1.0998 |
3.9499 |
3.9499 |
2.6097 |
2.6097 |
| C4 |
4.6969 |
6.3028 |
3.6598 |
|
1.5116 |
2.3698 |
1.0933 |
4.7938 |
4.7938 |
4.0149 |
4.0149 |
1.0916 |
1.0916 |
2.1651 |
2.1651 |
| C5 |
3.6451 |
5.0620 |
2.3533 |
1.5116 |
|
1.4239 |
2.1535 |
3.9328 |
3.9328 |
2.6361 |
2.6361 |
2.1478 |
2.1478 |
1.1003 |
1.1003 |
| O6 |
2.3382 |
3.9434 |
1.4156 |
2.3698 |
1.4239 |
| 3.3284 |
2.5932 |
2.5932 |
2.0831 |
2.0831 |
2.6214 |
2.6214 |
2.0743 |
2.0743 |
| H7 |
5.6649 |
7.1874 |
4.4895 |
1.0933 |
2.1535 |
3.3284 |
| 5.8016 |
5.8016 |
4.7152 |
4.7152 |
1.7757 |
1.7757 |
2.5064 |
2.5064 |
| H8 |
1.0896 |
2.3620 |
2.1505 |
4.7938 |
3.9328 |
2.5932 |
5.8016 |
| 1.7771 |
3.0636 |
2.4950 |
4.9664 |
4.6385 |
4.1564 |
4.5199 |
| H9 |
1.0896 |
2.3620 |
2.1505 |
4.7938 |
3.9328 |
2.5932 |
5.8016 |
1.7771 |
| 2.4950 |
3.0636 |
4.6385 |
4.9664 |
4.5199 |
4.1564 |
| H10 |
2.1575 |
2.9039 |
1.0998 |
4.0149 |
2.6361 |
2.0831 |
4.7152 |
3.0636 |
2.4950 |
| 1.7787 |
4.1918 |
4.5523 |
2.9934 |
2.4092 |
| H11 |
2.1575 |
2.9039 |
1.0998 |
4.0149 |
2.6361 |
2.0831 |
4.7152 |
2.4950 |
3.0636 |
1.7787 |
| 4.5523 |
4.1918 |
2.4092 |
2.9934 |
| H12 |
4.7929 |
6.4561 |
3.9499 |
1.0916 |
2.1478 |
2.6214 |
1.7757 |
4.9664 |
4.6385 |
4.1918 |
4.5523 |
| 1.7723 |
3.0689 |
2.5046 |
| H13 |
4.7929 |
6.4561 |
3.9499 |
1.0916 |
2.1478 |
2.6214 |
1.7757 |
4.6385 |
4.9664 |
4.5523 |
4.1918 |
1.7723 |
| 2.5046 |
3.0689 |
| H14 |
3.9817 |
5.2041 |
2.6097 |
2.1651 |
1.1003 |
2.0743 |
2.5064 |
4.1564 |
4.5199 |
2.9934 |
2.4092 |
3.0689 |
2.5046 |
| 1.7746 |
| H15 |
3.9817 |
5.2041 |
2.6097 |
2.1651 |
1.1003 |
2.0743 |
2.5064 |
4.5199 |
4.1564 |
2.4092 |
2.9934 |
2.5046 |
3.0689 |
1.7746 |
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Maximum atom distance is 7.1874Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.