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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3534 |
-0.2808 |
0.0000 |
|
1.2032 |
0.6802 |
0.0000 |
| Cl2 |
-2.6700 |
0.9483 |
0.0000 |
|
2.8320 |
-0.0888 |
0.0000 |
| C3 |
0.0000 |
0.4129 |
0.0000 |
|
0.1259 |
-0.3933 |
0.0000 |
| C4 |
3.2422 |
-1.3038 |
0.0000 |
|
-3.4853 |
0.2527 |
0.0000 |
| C5 |
2.2935 |
-0.1174 |
0.0000 |
|
-2.2200 |
-0.5877 |
0.0000 |
| O6 |
0.9645 |
-0.6173 |
0.0000 |
|
-1.1068 |
0.2937 |
0.0000 |
| H7 |
4.2800 |
-0.9569 |
0.0000 |
|
-4.3679 |
-0.3941 |
0.0000 |
| H8 |
-1.4863 |
-0.8932 |
0.8918 |
|
1.1430 |
1.3040 |
0.8918 |
| H9 |
-1.4863 |
-0.8932 |
-0.8918 |
|
1.1430 |
1.3040 |
-0.8918 |
| H10 |
0.0982 |
1.0546 |
-0.8898 |
|
0.2282 |
-1.0343 |
-0.8898 |
| H11 |
0.0982 |
1.0546 |
0.8898 |
|
0.2282 |
-1.0343 |
0.8898 |
| H12 |
3.0810 |
-1.9229 |
-0.8871 |
|
-3.5207 |
0.8916 |
-0.8871 |
| H13 |
3.0810 |
-1.9229 |
0.8871 |
|
-3.5207 |
0.8916 |
0.8871 |
| H14 |
2.4571 |
0.5155 |
0.8879 |
|
-2.1828 |
-1.2404 |
0.8879 |
| H15 |
2.4571 |
0.5155 |
-0.8879 |
|
-2.1828 |
-1.2404 |
-0.8879 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8012 |
1.5208 |
4.7080 |
3.6505 |
2.3422 |
5.6738 |
1.0899 |
1.0899 |
2.1638 |
2.1638 |
4.8112 |
4.8112 |
3.9928 |
3.9928 |
| Cl2 |
1.8012 |
| 2.7231 |
6.3266 |
5.0766 |
3.9574 |
7.2064 |
2.3638 |
2.3638 |
2.9096 |
2.9096 |
6.4888 |
6.4888 |
5.2214 |
5.2214 |
| C3 |
1.5208 |
2.7231 |
| 3.6686 |
2.3540 |
1.4113 |
4.4938 |
2.1703 |
2.1703 |
1.1014 |
1.1014 |
3.9668 |
3.9668 |
2.6146 |
2.6146 |
| C4 |
4.7080 |
6.3266 |
3.6686 |
|
1.5190 |
2.3789 |
1.0942 |
4.8293 |
4.8293 |
4.0297 |
4.0297 |
1.0937 |
1.0937 |
2.1713 |
2.1713 |
| C5 |
3.6505 |
5.0766 |
2.3540 |
1.5190 |
|
1.4199 |
2.1565 |
3.9603 |
3.9603 |
2.6429 |
2.6429 |
2.1603 |
2.1603 |
1.1026 |
1.1026 |
| O6 |
2.3422 |
3.9574 |
1.4113 |
2.3789 |
1.4199 |
| 3.3328 |
2.6225 |
2.6225 |
2.0827 |
2.0827 |
2.6403 |
2.6403 |
2.0736 |
2.0736 |
| H7 |
5.6738 |
7.2064 |
4.4938 |
1.0942 |
2.1565 |
3.3328 |
| 5.8351 |
5.8351 |
4.7250 |
4.7250 |
1.7770 |
1.7770 |
2.5058 |
2.5058 |
| H8 |
1.0899 |
2.3638 |
2.1703 |
4.8293 |
3.9603 |
2.6225 |
5.8351 |
| 1.7835 |
3.0787 |
2.5109 |
5.0085 |
4.6819 |
4.1875 |
4.5499 |
| H9 |
1.0899 |
2.3638 |
2.1703 |
4.8293 |
3.9603 |
2.6225 |
5.8351 |
1.7835 |
| 2.5109 |
3.0787 |
4.6819 |
5.0085 |
4.5499 |
4.1875 |
| H10 |
2.1638 |
2.9096 |
1.1014 |
4.0297 |
2.6429 |
2.0827 |
4.7250 |
3.0787 |
2.5109 |
| 1.7796 |
4.2146 |
4.5739 |
3.0026 |
2.4198 |
| H11 |
2.1638 |
2.9096 |
1.1014 |
4.0297 |
2.6429 |
2.0827 |
4.7250 |
2.5109 |
3.0787 |
1.7796 |
| 4.5739 |
4.2146 |
2.4198 |
3.0026 |
| H12 |
4.8112 |
6.4888 |
3.9668 |
1.0937 |
2.1603 |
2.6403 |
1.7770 |
5.0085 |
4.6819 |
4.2146 |
4.5739 |
| 1.7742 |
3.0799 |
2.5170 |
| H13 |
4.8112 |
6.4888 |
3.9668 |
1.0937 |
2.1603 |
2.6403 |
1.7770 |
4.6819 |
5.0085 |
4.5739 |
4.2146 |
1.7742 |
| 2.5170 |
3.0799 |
| H14 |
3.9928 |
5.2214 |
2.6146 |
2.1713 |
1.1026 |
2.0736 |
2.5058 |
4.1875 |
4.5499 |
3.0026 |
2.4198 |
3.0799 |
2.5170 |
| 1.7758 |
| H15 |
3.9928 |
5.2214 |
2.6146 |
2.1713 |
1.1026 |
2.0736 |
2.5058 |
4.5499 |
4.1875 |
2.4198 |
3.0026 |
2.5170 |
3.0799 |
1.7758 |
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Maximum atom distance is 7.2064Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
105.974 |
|
Cl2 |
C1 |
C3 |
109.832 |
|
C3 |
O6 |
C5 |
112.498 |
|
C4 |
C5 |
O6 |
108.034 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.186 |
|
C1 |
C3 |
H11 |
110.186 |
|
Cl2 |
C1 |
H8 |
107.115 |
|
Cl2 |
C1 |
H9 |
107.115 |
|
C3 |
C1 |
H8 |
111.396 |
|
C3 |
C1 |
H9 |
111.396 |
|
C4 |
C5 |
H14 |
110.834 |
|
C4 |
C5 |
H15 |
110.834 |
|
C5 |
C4 |
H7 |
110.167 |
|
C5 |
C4 |
H12 |
110.493 |
|
C5 |
C4 |
H13 |
110.493 |
|
O6 |
C3 |
H10 |
111.371 |
|
O6 |
C3 |
H11 |
111.371 |
|
O6 |
C5 |
H14 |
109.936 |
|
O6 |
C5 |
H15 |
109.936 |
|
H7 |
C4 |
H12 |
108.615 |
|
H7 |
C4 |
H13 |
108.615 |
|
H8 |
C1 |
H9 |
109.804 |
|
H10 |
C3 |
H11 |
107.773 |
|
H12 |
C4 |
H13 |
108.401 |
|
H14 |
C5 |
H15 |
107.275 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.