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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3877 |
-0.2183 |
0.0000 |
|
1.2499 |
0.6412 |
0.0000 |
| Cl2 |
-2.6150 |
1.0684 |
0.0000 |
|
2.8180 |
-0.1973 |
0.0000 |
| C3 |
0.0000 |
0.3902 |
0.0000 |
|
0.1220 |
-0.3707 |
0.0000 |
| C4 |
3.2048 |
-1.4174 |
0.0000 |
|
-3.4873 |
0.3444 |
0.0000 |
| C5 |
2.2797 |
-0.2147 |
0.0000 |
|
-2.2326 |
-0.5089 |
0.0000 |
| O6 |
0.9319 |
-0.6800 |
0.0000 |
|
-1.0978 |
0.3546 |
0.0000 |
| H7 |
4.2420 |
-1.0828 |
0.0000 |
|
-4.3679 |
-0.2977 |
0.0000 |
| H8 |
-1.5259 |
-0.8328 |
0.8855 |
|
1.1890 |
1.2682 |
0.8855 |
| H9 |
-1.5259 |
-0.8328 |
-0.8855 |
|
1.1890 |
1.2682 |
-0.8855 |
| H10 |
0.1250 |
1.0182 |
-0.8891 |
|
0.1996 |
-1.0062 |
-0.8891 |
| H11 |
0.1250 |
1.0182 |
0.8891 |
|
0.1996 |
-1.0062 |
0.8891 |
| H12 |
3.0328 |
-2.0240 |
-0.8870 |
|
-3.5136 |
0.9743 |
-0.8870 |
| H13 |
3.0328 |
-2.0240 |
0.8870 |
|
-3.5136 |
0.9743 |
0.8870 |
| H14 |
2.4568 |
0.3991 |
0.8900 |
|
-2.2088 |
-1.1472 |
0.8900 |
| H15 |
2.4568 |
0.3991 |
-0.8900 |
|
-2.2088 |
-1.1472 |
-0.8900 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7782 |
1.5152 |
4.7465 |
3.6674 |
2.3651 |
5.6957 |
1.0867 |
1.0867 |
2.1465 |
2.1465 |
4.8567 |
4.8567 |
3.9941 |
3.9941 |
| Cl2 |
1.7782 |
| 2.7015 |
6.3285 |
5.0602 |
3.9544 |
7.1866 |
2.3633 |
2.3633 |
2.8811 |
2.8811 |
6.4998 |
6.4998 |
5.1926 |
5.1926 |
| C3 |
1.5152 |
2.7015 |
| 3.6795 |
2.3586 |
1.4191 |
4.4905 |
2.1467 |
2.1467 |
1.0956 |
1.0956 |
3.9766 |
3.9766 |
2.6130 |
2.6130 |
| C4 |
4.7465 |
6.3285 |
3.6795 |
|
1.5174 |
2.3896 |
1.0898 |
4.8483 |
4.8483 |
4.0259 |
4.0259 |
1.0882 |
1.0882 |
2.1567 |
2.1567 |
| C5 |
3.6674 |
5.0602 |
2.3586 |
1.5174 |
|
1.4260 |
2.1457 |
3.9559 |
3.9559 |
2.6369 |
2.6369 |
2.1511 |
2.1511 |
1.0955 |
1.0955 |
| O6 |
2.3651 |
3.9544 |
1.4191 |
2.3896 |
1.4260 |
| 3.3346 |
2.6169 |
2.6169 |
2.0798 |
2.0798 |
2.6471 |
2.6471 |
2.0693 |
2.0693 |
| H7 |
5.6957 |
7.1866 |
4.4905 |
1.0898 |
2.1457 |
3.3346 |
| 5.8408 |
5.8408 |
4.7069 |
4.7069 |
1.7705 |
1.7705 |
2.4850 |
2.4850 |
| H8 |
1.0867 |
2.3633 |
2.1467 |
4.8483 |
3.9559 |
2.6169 |
5.8408 |
| 1.7710 |
3.0497 |
2.4803 |
5.0341 |
4.7118 |
4.1689 |
4.5312 |
| H9 |
1.0867 |
2.3633 |
2.1467 |
4.8483 |
3.9559 |
2.6169 |
5.8408 |
1.7710 |
| 2.4803 |
3.0497 |
4.7118 |
5.0341 |
4.5312 |
4.1689 |
| H10 |
2.1465 |
2.8811 |
1.0956 |
4.0259 |
2.6369 |
2.0798 |
4.7069 |
3.0497 |
2.4803 |
| 1.7782 |
4.2083 |
4.5678 |
2.9976 |
2.4126 |
| H11 |
2.1465 |
2.8811 |
1.0956 |
4.0259 |
2.6369 |
2.0798 |
4.7069 |
2.4803 |
3.0497 |
1.7782 |
| 4.5678 |
4.2083 |
2.4126 |
2.9976 |
| H12 |
4.8567 |
6.4998 |
3.9766 |
1.0882 |
2.1511 |
2.6471 |
1.7705 |
5.0341 |
4.7118 |
4.2083 |
4.5678 |
| 1.7740 |
3.0595 |
2.4906 |
| H13 |
4.8567 |
6.4998 |
3.9766 |
1.0882 |
2.1511 |
2.6471 |
1.7705 |
4.7118 |
5.0341 |
4.5678 |
4.2083 |
1.7740 |
| 2.4906 |
3.0595 |
| H14 |
3.9941 |
5.1926 |
2.6130 |
2.1567 |
1.0955 |
2.0693 |
2.4850 |
4.1689 |
4.5312 |
2.9976 |
2.4126 |
3.0595 |
2.4906 |
| 1.7800 |
| H15 |
3.9941 |
5.1926 |
2.6130 |
2.1567 |
1.0955 |
2.0693 |
2.4850 |
4.5312 |
4.1689 |
2.4126 |
2.9976 |
2.4906 |
3.0595 |
1.7800 |
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Maximum atom distance is 7.1866Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
107.368 |
|
Cl2 |
C1 |
C3 |
109.970 |
|
C3 |
O6 |
C5 |
111.999 |
|
C4 |
C5 |
O6 |
108.519 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
109.550 |
|
C1 |
C3 |
H11 |
109.550 |
|
Cl2 |
C1 |
H8 |
108.750 |
|
Cl2 |
C1 |
H9 |
108.750 |
|
C3 |
C1 |
H8 |
110.096 |
|
C3 |
C1 |
H9 |
110.096 |
|
C4 |
C5 |
H14 |
110.218 |
|
C4 |
C5 |
H15 |
110.218 |
|
C5 |
C4 |
H7 |
109.685 |
|
C5 |
C4 |
H12 |
110.206 |
|
C5 |
C4 |
H13 |
110.206 |
|
O6 |
C3 |
H10 |
110.937 |
|
O6 |
C3 |
H11 |
110.937 |
|
O6 |
C5 |
H14 |
109.608 |
|
O6 |
C5 |
H15 |
109.608 |
|
H7 |
C4 |
H12 |
108.759 |
|
H7 |
C4 |
H13 |
108.759 |
|
H8 |
C1 |
H9 |
109.146 |
|
H10 |
C3 |
H11 |
108.483 |
|
H12 |
C4 |
H13 |
109.191 |
|
H14 |
C5 |
H15 |
108.660 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.