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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
HSEh1PBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3856 |
-0.2181 |
0.0000 |
|
1.2363 |
0.6627 |
0.0000 |
| Cl2 |
-2.6161 |
1.0538 |
0.0000 |
|
2.8172 |
-0.1325 |
0.0000 |
| C3 |
0.0000 |
0.3950 |
0.0000 |
|
0.1302 |
-0.3729 |
0.0000 |
| C4 |
3.2026 |
-1.4123 |
0.0000 |
|
-3.4891 |
0.2776 |
0.0000 |
| C5 |
2.2801 |
-0.2099 |
0.0000 |
|
-2.2218 |
-0.5535 |
0.0000 |
| O6 |
0.9349 |
-0.6640 |
0.0000 |
|
-1.1015 |
0.3187 |
0.0000 |
| H7 |
4.2420 |
-1.0827 |
0.0000 |
|
-4.3618 |
-0.3762 |
0.0000 |
| H8 |
-1.5276 |
-0.8359 |
0.8850 |
|
1.1667 |
1.2928 |
0.8850 |
| H9 |
-1.5276 |
-0.8359 |
-0.8850 |
|
1.1667 |
1.2928 |
-0.8850 |
| H10 |
0.1237 |
1.0268 |
-0.8875 |
|
0.2216 |
-1.0102 |
-0.8875 |
| H11 |
0.1237 |
1.0268 |
0.8875 |
|
0.2216 |
-1.0102 |
0.8875 |
| H12 |
3.0297 |
-2.0209 |
-0.8875 |
|
-3.5266 |
0.9092 |
-0.8875 |
| H13 |
3.0297 |
-2.0209 |
0.8875 |
|
-3.5266 |
0.9092 |
0.8875 |
| H14 |
2.4592 |
0.4062 |
0.8893 |
|
-2.1878 |
-1.1942 |
0.8893 |
| H15 |
2.4592 |
0.4062 |
-0.8893 |
|
-2.1878 |
-1.1942 |
-0.8893 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7697 |
1.5152 |
4.7411 |
3.6657 |
2.3629 |
5.6936 |
1.0886 |
1.0886 |
2.1484 |
2.1484 |
4.8511 |
4.8511 |
3.9954 |
3.9954 |
| Cl2 |
1.7697 |
| 2.6977 |
6.3197 |
5.0566 |
3.9446 |
7.1831 |
2.3535 |
2.3535 |
2.8801 |
2.8801 |
6.4897 |
6.4897 |
5.1931 |
5.1931 |
| C3 |
1.5152 |
2.6977 |
| 3.6774 |
2.3590 |
1.4126 |
4.4920 |
2.1522 |
2.1522 |
1.0964 |
1.0964 |
3.9753 |
3.9753 |
2.6150 |
2.6150 |
| C4 |
4.7411 |
6.3197 |
3.6774 |
|
1.5155 |
2.3880 |
1.0904 |
4.8467 |
4.8467 |
4.0269 |
4.0269 |
1.0899 |
1.0899 |
2.1565 |
2.1565 |
| C5 |
3.6657 |
5.0566 |
2.3590 |
1.5155 |
|
1.4198 |
2.1473 |
3.9590 |
3.9590 |
2.6394 |
2.6394 |
2.1516 |
2.1516 |
1.0965 |
1.0965 |
| O6 |
2.3629 |
3.9446 |
1.4126 |
2.3880 |
1.4198 |
| 3.3335 |
2.6223 |
2.6223 |
2.0746 |
2.0746 |
2.6490 |
2.6490 |
2.0639 |
2.0639 |
| H7 |
5.6936 |
7.1831 |
4.4920 |
1.0904 |
2.1473 |
3.3335 |
| 5.8423 |
5.8423 |
4.7114 |
4.7114 |
1.7713 |
1.7713 |
2.4871 |
2.4871 |
| H8 |
1.0886 |
2.3535 |
2.1522 |
4.8467 |
3.9590 |
2.6223 |
5.8423 |
| 1.7700 |
3.0558 |
2.4893 |
5.0314 |
4.7089 |
4.1758 |
4.5371 |
| H9 |
1.0886 |
2.3535 |
2.1522 |
4.8467 |
3.9590 |
2.6223 |
5.8423 |
1.7700 |
| 2.4893 |
3.0558 |
4.7089 |
5.0314 |
4.5371 |
4.1758 |
| H10 |
2.1484 |
2.8801 |
1.0964 |
4.0269 |
2.6394 |
2.0746 |
4.7114 |
3.0558 |
2.4893 |
| 1.7749 |
4.2110 |
4.5698 |
2.9993 |
2.4165 |
| H11 |
2.1484 |
2.8801 |
1.0964 |
4.0269 |
2.6394 |
2.0746 |
4.7114 |
2.4893 |
3.0558 |
1.7749 |
| 4.5698 |
4.2110 |
2.4165 |
2.9993 |
| H12 |
4.8511 |
6.4897 |
3.9753 |
1.0899 |
2.1516 |
2.6490 |
1.7713 |
5.0314 |
4.7089 |
4.2110 |
4.5698 |
| 1.7750 |
3.0615 |
2.4932 |
| H13 |
4.8511 |
6.4897 |
3.9753 |
1.0899 |
2.1516 |
2.6490 |
1.7713 |
4.7089 |
5.0314 |
4.5698 |
4.2110 |
1.7750 |
| 2.4932 |
3.0615 |
| H14 |
3.9954 |
5.1931 |
2.6150 |
2.1565 |
1.0965 |
2.0639 |
2.4871 |
4.1758 |
4.5371 |
2.9993 |
2.4165 |
3.0615 |
2.4932 |
| 1.7785 |
| H15 |
3.9954 |
5.1931 |
2.6150 |
2.1565 |
1.0965 |
2.0639 |
2.4871 |
4.5371 |
4.1758 |
2.4165 |
2.9993 |
2.4932 |
3.0615 |
1.7785 |
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Maximum atom distance is 7.1831Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
107.569 |
|
Cl2 |
C1 |
C3 |
110.181 |
|
C3 |
O6 |
C5 |
112.786 |
|
C4 |
C5 |
O6 |
108.843 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
109.657 |
|
C1 |
C3 |
H11 |
109.657 |
|
Cl2 |
C1 |
H8 |
108.492 |
|
Cl2 |
C1 |
H9 |
108.492 |
|
C3 |
C1 |
H8 |
110.422 |
|
C3 |
C1 |
H9 |
110.422 |
|
C4 |
C5 |
H14 |
110.265 |
|
C4 |
C5 |
H15 |
110.265 |
|
C5 |
C4 |
H7 |
109.897 |
|
C5 |
C4 |
H12 |
110.272 |
|
C5 |
C4 |
H13 |
110.272 |
|
O6 |
C3 |
H10 |
110.933 |
|
O6 |
C3 |
H11 |
110.933 |
|
O6 |
C5 |
H14 |
109.538 |
|
O6 |
C5 |
H15 |
109.538 |
|
H7 |
C4 |
H12 |
108.662 |
|
H7 |
C4 |
H13 |
108.662 |
|
H8 |
C1 |
H9 |
108.776 |
|
H10 |
C3 |
H11 |
108.086 |
|
H12 |
C4 |
H13 |
109.037 |
|
H14 |
C5 |
H15 |
108.379 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.