|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HF/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3140 |
-0.2819 |
0.0000 |
|
1.1657 |
0.6687 |
0.0000 |
| Cl2 |
-2.7293 |
0.9507 |
0.0000 |
|
2.8891 |
-0.0744 |
0.0000 |
| C3 |
0.0000 |
0.4596 |
0.0000 |
|
0.1400 |
-0.4377 |
0.0000 |
| C4 |
3.2295 |
-1.3775 |
0.0000 |
|
-3.4956 |
0.3286 |
0.0000 |
| C5 |
2.3666 |
-0.1342 |
0.0000 |
|
-2.2951 |
-0.5929 |
0.0000 |
| O6 |
0.9963 |
-0.5575 |
0.0000 |
|
-1.1187 |
0.2276 |
0.0000 |
| H7 |
4.2809 |
-1.1131 |
0.0000 |
|
-4.4166 |
-0.2435 |
0.0000 |
| H8 |
-1.4421 |
-0.8761 |
0.8847 |
|
1.1068 |
1.2737 |
0.8847 |
| H9 |
-1.4421 |
-0.8761 |
-0.8847 |
|
1.1068 |
1.2737 |
-0.8847 |
| H10 |
0.0899 |
1.0858 |
-0.8799 |
|
0.2450 |
-1.0616 |
-0.8799 |
| H11 |
0.0899 |
1.0858 |
0.8799 |
|
0.2450 |
-1.0616 |
0.8799 |
| H12 |
3.0233 |
-1.9770 |
-0.8769 |
|
-3.4817 |
0.9624 |
-0.8769 |
| H13 |
3.0233 |
-1.9770 |
0.8769 |
|
-3.4817 |
0.9624 |
0.8769 |
| H14 |
2.5557 |
0.4750 |
0.8788 |
|
-2.2896 |
-1.2307 |
0.8788 |
| H15 |
2.5557 |
0.4750 |
-0.8788 |
|
-2.2896 |
-1.2307 |
-0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8768 |
1.5088 |
4.6737 |
3.6836 |
2.3267 |
5.6563 |
1.0734 |
1.0734 |
2.1485 |
2.1485 |
4.7386 |
4.7386 |
4.0397 |
4.0397 |
| Cl2 |
1.8768 |
| 2.7731 |
6.3974 |
5.2101 |
4.0192 |
7.3077 |
2.4035 |
2.4035 |
2.9564 |
2.9564 |
6.5140 |
6.5140 |
5.3786 |
5.3786 |
| C3 |
1.5088 |
2.7731 |
| 3.7154 |
2.4400 |
1.4237 |
4.5607 |
2.1556 |
2.1556 |
1.0837 |
1.0837 |
3.9807 |
3.9807 |
2.7026 |
2.7026 |
| C4 |
4.6737 |
6.3974 |
3.7154 |
|
1.5134 |
2.3790 |
1.0842 |
4.7810 |
4.7810 |
4.0864 |
4.0864 |
1.0820 |
1.0820 |
2.1582 |
2.1582 |
| C5 |
3.6836 |
5.2101 |
2.4400 |
1.5134 |
|
1.4342 |
2.1501 |
3.9799 |
3.9799 |
2.7287 |
2.7287 |
2.1438 |
2.1438 |
1.0859 |
1.0859 |
| O6 |
2.3267 |
4.0192 |
1.4237 |
2.3790 |
1.4342 |
| 3.3313 |
2.6134 |
2.6134 |
2.0727 |
2.0727 |
2.6254 |
2.6254 |
2.0664 |
2.0664 |
| H7 |
5.6563 |
7.3077 |
4.5607 |
1.0842 |
2.1501 |
3.3313 |
| 5.7959 |
5.7959 |
4.8139 |
4.8139 |
1.7598 |
1.7598 |
2.5041 |
2.5041 |
| H8 |
1.0734 |
2.4035 |
2.1556 |
4.7810 |
3.9799 |
2.6134 |
5.7959 |
| 1.7694 |
3.0513 |
2.4892 |
4.9249 |
4.5991 |
4.2199 |
4.5736 |
| H9 |
1.0734 |
2.4035 |
2.1556 |
4.7810 |
3.9799 |
2.6134 |
5.7959 |
1.7694 |
| 2.4892 |
3.0513 |
4.5991 |
4.9249 |
4.5736 |
4.2199 |
| H10 |
2.1485 |
2.9564 |
1.0837 |
4.0864 |
2.7287 |
2.0727 |
4.8139 |
3.0513 |
2.4892 |
| 1.7599 |
4.2409 |
4.5904 |
3.0897 |
2.5403 |
| H11 |
2.1485 |
2.9564 |
1.0837 |
4.0864 |
2.7287 |
2.0727 |
4.8139 |
2.4892 |
3.0513 |
1.7599 |
| 4.5904 |
4.2409 |
2.5403 |
3.0897 |
| H12 |
4.7386 |
6.5140 |
3.9807 |
1.0820 |
2.1438 |
2.6254 |
1.7598 |
4.9249 |
4.5991 |
4.2409 |
4.5904 |
| 1.7537 |
3.0517 |
2.4961 |
| H13 |
4.7386 |
6.5140 |
3.9807 |
1.0820 |
2.1438 |
2.6254 |
1.7598 |
4.5991 |
4.9249 |
4.5904 |
4.2409 |
1.7537 |
| 2.4961 |
3.0517 |
| H14 |
4.0397 |
5.3786 |
2.7026 |
2.1582 |
1.0859 |
2.0664 |
2.5041 |
4.2199 |
4.5736 |
3.0897 |
2.5403 |
3.0517 |
2.4961 |
| 1.7576 |
| H15 |
4.0397 |
5.3786 |
2.7026 |
2.1582 |
1.0859 |
2.0664 |
2.5041 |
4.5736 |
4.2199 |
2.5403 |
3.0897 |
2.4961 |
3.0517 |
1.7576 |
|
Maximum atom distance is 7.3077Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
104.973 |
|
Cl2 |
C1 |
C3 |
109.510 |
|
C3 |
O6 |
C5 |
117.242 |
|
C4 |
C5 |
O6 |
107.594 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.869 |
|
C1 |
C3 |
H11 |
110.869 |
|
Cl2 |
C1 |
H8 |
105.876 |
|
Cl2 |
C1 |
H9 |
105.876 |
|
C3 |
C1 |
H8 |
112.086 |
|
C3 |
C1 |
H9 |
112.086 |
|
C4 |
C5 |
H14 |
111.199 |
|
C4 |
C5 |
H15 |
111.199 |
|
C5 |
C4 |
H7 |
110.644 |
|
C5 |
C4 |
H12 |
110.275 |
|
C5 |
C4 |
H13 |
110.275 |
|
O6 |
C3 |
H10 |
110.776 |
|
O6 |
C3 |
H11 |
110.776 |
|
O6 |
C5 |
H14 |
109.385 |
|
O6 |
C5 |
H15 |
109.385 |
|
H7 |
C4 |
H12 |
108.658 |
|
H7 |
C4 |
H13 |
108.658 |
|
H8 |
C1 |
H9 |
111.016 |
|
H10 |
C3 |
H11 |
108.571 |
|
H12 |
C4 |
H13 |
108.268 |
|
H14 |
C5 |
H15 |
108.058 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.