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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 CH3COCl (Acetyl Chloride)
1A' CS
1910171554
InChI=1S/C2H3ClO/c1-2(3)4/h1H3 INChIKey=WETWJCDKMRHUPV-UHFFFAOYSA-N
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5277 |
0.0000 |
|
0.4875 |
0.2018 |
0.0000 |
| C2 |
1.4887 |
0.7198 |
0.0000 |
|
0.0957 |
1.6508 |
0.0000 |
| O3 |
-0.8220 |
1.3447 |
0.0000 |
|
1.5568 |
-0.2452 |
0.0000 |
| Cl4 |
-0.4644 |
-1.2071 |
0.0000 |
|
-0.9377 |
-0.8907 |
0.0000 |
| H5 |
1.7031 |
1.7786 |
0.0000 |
|
0.9920 |
2.2538 |
0.0000 |
| H6 |
1.9174 |
0.2496 |
0.8755 |
|
-0.5027 |
1.8671 |
0.8755 |
| H7 |
1.9174 |
0.2496 |
-0.8755 |
|
-0.5027 |
1.8671 |
-0.8755 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5011 |
1.1589 |
1.7958 |
2.1131 |
2.1261 |
2.1261 |
| C2 |
1.5011 |
| 2.3937 |
2.7436 |
1.0802 |
1.0823 |
1.0823 |
| O3 |
1.1589 |
2.3937 |
| 2.5766 |
2.5620 |
3.0773 |
3.0773 |
| Cl4 |
1.7958 |
2.7436 |
2.5766 |
| 3.6894 |
2.9260 |
2.9260 |
| H5 |
2.1131 |
1.0802 |
2.5620 |
3.6894 |
| 1.7748 |
1.7748 |
| H6 |
2.1261 |
1.0823 |
3.0773 |
2.9260 |
1.7748 |
| 1.7510 |
| H7 |
2.1261 |
1.0823 |
3.0773 |
2.9260 |
1.7748 |
1.7510 |
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Maximum atom distance is 3.6894Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
127.818 |
|
C2 |
C1 |
Cl4 |
112.342 |
|
O3 |
C1 |
Cl4 |
119.840 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
108.800 |
|
C1 |
C2 |
H6 |
109.706 |
|
C1 |
C2 |
H7 |
109.706 |
|
H5 |
C2 |
H6 |
110.316 |
|
H5 |
C2 |
H7 |
110.316 |
|
H6 |
C2 |
H7 |
107.986 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.