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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
MP2/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3612 |
-0.2735 |
0.0000 |
|
1.2053 |
0.6891 |
0.0000 |
| Cl2 |
-2.6607 |
0.9581 |
0.0000 |
|
2.8271 |
-0.0696 |
0.0000 |
| C3 |
0.0000 |
0.4021 |
0.0000 |
|
0.1269 |
-0.3815 |
0.0000 |
| C4 |
3.2416 |
-1.2991 |
0.0000 |
|
-3.4859 |
0.2097 |
0.0000 |
| C5 |
2.2839 |
-0.1215 |
0.0000 |
|
-2.2056 |
-0.6055 |
0.0000 |
| O6 |
0.9593 |
-0.6350 |
0.0000 |
|
-1.1106 |
0.2998 |
0.0000 |
| H7 |
4.2858 |
-0.9472 |
0.0000 |
|
-4.3658 |
-0.4537 |
0.0000 |
| H8 |
-1.4812 |
-0.8989 |
0.8965 |
|
1.1219 |
1.3204 |
0.8965 |
| H9 |
-1.4812 |
-0.8989 |
-0.8965 |
|
1.1219 |
1.3204 |
-0.8965 |
| H10 |
0.1015 |
1.0488 |
-0.8957 |
|
0.2347 |
-1.0273 |
-0.8957 |
| H11 |
0.1015 |
1.0488 |
0.8957 |
|
0.2347 |
-1.0273 |
0.8957 |
| H12 |
3.0776 |
-1.9218 |
-0.8934 |
|
-3.5268 |
0.8524 |
-0.8934 |
| H13 |
3.0776 |
-1.9218 |
0.8934 |
|
-3.5268 |
0.8524 |
0.8934 |
| H14 |
2.4449 |
0.5172 |
0.8937 |
|
-2.1567 |
-1.2623 |
0.8937 |
| H15 |
2.4449 |
0.5172 |
-0.8937 |
|
-2.1567 |
-1.2623 |
-0.8937 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7904 |
1.5196 |
4.7156 |
3.6483 |
2.3484 |
5.6871 |
1.0996 |
1.0996 |
2.1657 |
2.1657 |
4.8185 |
4.8185 |
3.9888 |
3.9888 |
| Cl2 |
1.7904 |
| 2.7181 |
6.3191 |
5.0611 |
3.9550 |
7.2031 |
2.3755 |
2.3755 |
2.9051 |
2.9051 |
6.4822 |
6.4822 |
5.2019 |
5.2019 |
| C3 |
1.5196 |
2.7181 |
| 3.6608 |
2.3432 |
1.4127 |
4.4932 |
2.1657 |
2.1657 |
1.1095 |
1.1095 |
3.9585 |
3.9585 |
2.6057 |
2.6057 |
| C4 |
4.7156 |
6.3191 |
3.6608 |
|
1.5178 |
2.3769 |
1.1020 |
4.8237 |
4.8237 |
4.0218 |
4.0218 |
1.1013 |
1.1013 |
2.1754 |
2.1754 |
| C5 |
3.6483 |
5.0611 |
2.3432 |
1.5178 |
|
1.4207 |
2.1655 |
3.9477 |
3.9477 |
2.6334 |
2.6334 |
2.1608 |
2.1608 |
1.1102 |
1.1102 |
| O6 |
2.3484 |
3.9550 |
1.4127 |
2.3769 |
1.4207 |
| 3.3412 |
2.6133 |
2.6133 |
2.0913 |
2.0913 |
2.6346 |
2.6346 |
2.0817 |
2.0817 |
| H7 |
5.6871 |
7.2031 |
4.4932 |
1.1020 |
2.1655 |
3.3412 |
| 5.8365 |
5.8365 |
4.7218 |
4.7218 |
1.7910 |
1.7910 |
2.5164 |
2.5164 |
| H8 |
1.0996 |
2.3755 |
2.1657 |
4.8237 |
3.9477 |
2.6133 |
5.8365 |
| 1.7929 |
3.0839 |
2.5097 |
5.0032 |
4.6721 |
4.1737 |
4.5414 |
| H9 |
1.0996 |
2.3755 |
2.1657 |
4.8237 |
3.9477 |
2.6133 |
5.8365 |
1.7929 |
| 2.5097 |
3.0839 |
4.6721 |
5.0032 |
4.5414 |
4.1737 |
| H10 |
2.1657 |
2.9051 |
1.1095 |
4.0218 |
2.6334 |
2.0913 |
4.7218 |
3.0839 |
2.5097 |
| 1.7914 |
4.2050 |
4.5697 |
2.9960 |
2.4029 |
| H11 |
2.1657 |
2.9051 |
1.1095 |
4.0218 |
2.6334 |
2.0913 |
4.7218 |
2.5097 |
3.0839 |
1.7914 |
| 4.5697 |
4.2050 |
2.4029 |
2.9960 |
| H12 |
4.8185 |
6.4822 |
3.9585 |
1.1013 |
2.1608 |
2.6346 |
1.7910 |
5.0032 |
4.6721 |
4.2050 |
4.5697 |
| 1.7868 |
3.0892 |
2.5197 |
| H13 |
4.8185 |
6.4822 |
3.9585 |
1.1013 |
2.1608 |
2.6346 |
1.7910 |
4.6721 |
5.0032 |
4.5697 |
4.2050 |
1.7868 |
| 2.5197 |
3.0892 |
| H14 |
3.9888 |
5.2019 |
2.6057 |
2.1754 |
1.1102 |
2.0817 |
2.5164 |
4.1737 |
4.5414 |
2.9960 |
2.4029 |
3.0892 |
2.5197 |
| 1.7875 |
| H15 |
3.9888 |
5.2019 |
2.6057 |
2.1754 |
1.1102 |
2.0817 |
2.5164 |
4.5414 |
4.1737 |
2.4029 |
2.9960 |
2.5197 |
3.0892 |
1.7875 |
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Maximum atom distance is 7.2031Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
106.372 |
|
Cl2 |
C1 |
C3 |
110.138 |
|
C3 |
O6 |
C5 |
111.579 |
|
C4 |
C5 |
O6 |
107.928 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
109.944 |
|
C1 |
C3 |
H11 |
109.944 |
|
Cl2 |
C1 |
H8 |
108.180 |
|
Cl2 |
C1 |
H9 |
108.180 |
|
C3 |
C1 |
H8 |
110.524 |
|
C3 |
C1 |
H9 |
110.524 |
|
C4 |
C5 |
H14 |
110.785 |
|
C4 |
C5 |
H15 |
110.785 |
|
C5 |
C4 |
H7 |
110.497 |
|
C5 |
C4 |
H12 |
110.168 |
|
C5 |
C4 |
H13 |
110.168 |
|
O6 |
C3 |
H10 |
111.460 |
|
O6 |
C3 |
H11 |
111.460 |
|
O6 |
C5 |
H14 |
110.066 |
|
O6 |
C5 |
H15 |
110.066 |
|
H7 |
C4 |
H12 |
108.763 |
|
H7 |
C4 |
H13 |
108.763 |
|
H8 |
C1 |
H9 |
109.228 |
|
H10 |
C3 |
H11 |
107.672 |
|
H12 |
C4 |
H13 |
108.431 |
|
H14 |
C5 |
H15 |
107.223 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.