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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3559 |
-0.2642 |
0.0000 |
|
1.2026 |
0.6796 |
0.0000 |
| Cl2 |
-2.6634 |
0.9562 |
0.0000 |
|
2.8291 |
-0.0645 |
0.0000 |
| C3 |
0.0000 |
0.4084 |
0.0000 |
|
0.1292 |
-0.3875 |
0.0000 |
| C4 |
3.2303 |
-1.3238 |
0.0000 |
|
-3.4832 |
0.2339 |
0.0000 |
| C5 |
2.2920 |
-0.1378 |
0.0000 |
|
-2.2178 |
-0.5943 |
0.0000 |
| O6 |
0.9659 |
-0.5978 |
0.0000 |
|
-1.1054 |
0.2615 |
0.0000 |
| H7 |
4.2620 |
-0.9926 |
0.0000 |
|
-4.3571 |
-0.4067 |
0.0000 |
| H8 |
-1.4849 |
-0.8720 |
0.8781 |
|
1.1328 |
1.2970 |
0.8781 |
| H9 |
-1.4849 |
-0.8720 |
-0.8781 |
|
1.1328 |
1.2970 |
-0.8781 |
| H10 |
0.1087 |
1.0365 |
-0.8776 |
|
0.2248 |
-1.0177 |
-0.8776 |
| H11 |
0.1087 |
1.0365 |
0.8776 |
|
0.2248 |
-1.0177 |
0.8776 |
| H12 |
3.0667 |
-1.9356 |
-0.8772 |
|
-3.5215 |
0.8661 |
-0.8772 |
| H13 |
3.0667 |
-1.9356 |
0.8772 |
|
-3.5215 |
0.8661 |
0.8772 |
| H14 |
2.4543 |
0.4831 |
0.8765 |
|
-2.1754 |
-1.2347 |
0.8765 |
| H15 |
2.4543 |
0.4831 |
-0.8765 |
|
-2.1754 |
-1.2347 |
-0.8765 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7886 |
1.5136 |
4.7070 |
3.6500 |
2.3456 |
5.6649 |
1.0757 |
1.0757 |
2.1464 |
2.1464 |
4.8085 |
4.8085 |
3.9804 |
3.9804 |
| Cl2 |
1.7886 |
| 2.7191 |
6.3194 |
5.0747 |
3.9480 |
7.1944 |
2.3457 |
2.3457 |
2.9088 |
2.9088 |
6.4781 |
6.4781 |
5.2137 |
5.2137 |
| C3 |
1.5136 |
2.7191 |
| 3.6655 |
2.3562 |
1.3948 |
4.4864 |
2.1484 |
2.1484 |
1.0847 |
1.0847 |
3.9584 |
3.9584 |
2.6072 |
2.6072 |
| C4 |
4.7070 |
6.3194 |
3.6655 |
|
1.5124 |
2.3780 |
1.0836 |
4.8176 |
4.8176 |
4.0108 |
4.0108 |
1.0819 |
1.0819 |
2.1530 |
2.1530 |
| C5 |
3.6500 |
5.0747 |
2.3562 |
1.5124 |
|
1.4036 |
2.1475 |
3.9465 |
3.9465 |
2.6298 |
2.6298 |
2.1452 |
2.1452 |
1.0863 |
1.0863 |
| O6 |
2.3456 |
3.9480 |
1.3948 |
2.3780 |
1.4036 |
| 3.3197 |
2.6178 |
2.6178 |
2.0435 |
2.0435 |
2.6405 |
2.6405 |
2.0376 |
2.0376 |
| H7 |
5.6649 |
7.1944 |
4.4864 |
1.0836 |
2.1475 |
3.3197 |
| 5.8149 |
5.8149 |
4.7051 |
4.7051 |
1.7571 |
1.7571 |
2.4927 |
2.4927 |
| H8 |
1.0757 |
2.3457 |
2.1484 |
4.8176 |
3.9465 |
2.6178 |
5.8149 |
| 1.7562 |
3.0438 |
2.4864 |
4.9930 |
4.6742 |
4.1658 |
4.5202 |
| H9 |
1.0757 |
2.3457 |
2.1484 |
4.8176 |
3.9465 |
2.6178 |
5.8149 |
1.7562 |
| 2.4864 |
3.0438 |
4.6742 |
4.9930 |
4.5202 |
4.1658 |
| H10 |
2.1464 |
2.9088 |
1.0847 |
4.0108 |
2.6298 |
2.0435 |
4.7051 |
3.0438 |
2.4864 |
| 1.7553 |
4.1932 |
4.5456 |
2.9808 |
2.4100 |
| H11 |
2.1464 |
2.9088 |
1.0847 |
4.0108 |
2.6298 |
2.0435 |
4.7051 |
2.4864 |
3.0438 |
1.7553 |
| 4.5456 |
4.1932 |
2.4100 |
2.9808 |
| H12 |
4.8085 |
6.4781 |
3.9584 |
1.0819 |
2.1452 |
2.6405 |
1.7571 |
4.9930 |
4.6742 |
4.1932 |
4.5456 |
| 1.7544 |
3.0497 |
2.4950 |
| H13 |
4.8085 |
6.4781 |
3.9584 |
1.0819 |
2.1452 |
2.6405 |
1.7571 |
4.6742 |
4.9930 |
4.5456 |
4.1932 |
1.7544 |
| 2.4950 |
3.0497 |
| H14 |
3.9804 |
5.2137 |
2.6072 |
2.1530 |
1.0863 |
2.0376 |
2.4927 |
4.1658 |
4.5202 |
2.9808 |
2.4100 |
3.0497 |
2.4950 |
| 1.7530 |
| H15 |
3.9804 |
5.2137 |
2.6072 |
2.1530 |
1.0863 |
2.0376 |
2.4927 |
4.5202 |
4.1658 |
2.4100 |
2.9808 |
2.4950 |
3.0497 |
1.7530 |
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Maximum atom distance is 7.1944Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
107.442 |
|
Cl2 |
C1 |
C3 |
110.586 |
|
C3 |
O6 |
C5 |
114.699 |
|
C4 |
C5 |
O6 |
109.220 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.310 |
|
C1 |
C3 |
H11 |
110.310 |
|
Cl2 |
C1 |
H8 |
107.327 |
|
Cl2 |
C1 |
H9 |
107.327 |
|
C3 |
C1 |
H8 |
111.015 |
|
C3 |
C1 |
H9 |
111.015 |
|
C4 |
C5 |
H14 |
110.825 |
|
C4 |
C5 |
H15 |
110.825 |
|
C5 |
C4 |
H7 |
110.551 |
|
C5 |
C4 |
H12 |
110.463 |
|
C5 |
C4 |
H13 |
110.463 |
|
O6 |
C3 |
H10 |
110.385 |
|
O6 |
C3 |
H11 |
110.385 |
|
O6 |
C5 |
H14 |
109.176 |
|
O6 |
C5 |
H15 |
109.176 |
|
H7 |
C4 |
H12 |
108.473 |
|
H7 |
C4 |
H13 |
108.473 |
|
H8 |
C1 |
H9 |
109.432 |
|
H10 |
C3 |
H11 |
108.021 |
|
H12 |
C4 |
H13 |
108.347 |
|
H14 |
C5 |
H15 |
107.579 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.