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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
PBE1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3768 |
-0.2390 |
0.0000 |
|
1.2130 |
0.6938 |
0.0000 |
| Cl2 |
-2.6426 |
1.0034 |
0.0000 |
|
2.8264 |
-0.0430 |
0.0000 |
| C3 |
0.0000 |
0.4056 |
0.0000 |
|
0.1382 |
-0.3814 |
0.0000 |
| C4 |
3.2229 |
-1.3665 |
0.0000 |
|
-3.4957 |
0.1866 |
0.0000 |
| C5 |
2.2889 |
-0.1678 |
0.0000 |
|
-2.2091 |
-0.6221 |
0.0000 |
| O6 |
0.9495 |
-0.6409 |
0.0000 |
|
-1.1110 |
0.2791 |
0.0000 |
| H7 |
4.2639 |
-1.0291 |
0.0000 |
|
-4.3594 |
-0.4853 |
0.0000 |
| H8 |
-1.5024 |
-0.8640 |
0.8867 |
|
1.1181 |
1.3242 |
0.8867 |
| H9 |
-1.5024 |
-0.8640 |
-0.8867 |
|
1.1181 |
1.3242 |
-0.8867 |
| H10 |
0.1106 |
1.0426 |
-0.8907 |
|
0.2512 |
-1.0179 |
-0.8907 |
| H11 |
0.1106 |
1.0426 |
0.8907 |
|
0.2512 |
-1.0179 |
0.8907 |
| H12 |
3.0539 |
-1.9793 |
-0.8896 |
|
-3.5455 |
0.8204 |
-0.8896 |
| H13 |
3.0539 |
-1.9793 |
0.8896 |
|
-3.5455 |
0.8204 |
0.8896 |
| H14 |
2.4654 |
0.4528 |
0.8916 |
|
-2.1636 |
-1.2657 |
0.8916 |
| H15 |
2.4654 |
0.4528 |
-0.8916 |
|
-2.1636 |
-1.2657 |
-0.8916 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7737 |
1.5203 |
4.7359 |
3.6665 |
2.3608 |
5.6958 |
1.0921 |
1.0921 |
2.1560 |
2.1560 |
4.8426 |
4.8426 |
4.0046 |
4.0046 |
| Cl2 |
1.7737 |
| 2.7094 |
6.3262 |
5.0687 |
3.9505 |
7.1994 |
2.3609 |
2.3609 |
2.8940 |
2.8940 |
6.4914 |
6.4914 |
5.2144 |
5.2144 |
| C3 |
1.5203 |
2.7094 |
| 3.6780 |
2.3597 |
1.4130 |
4.4988 |
2.1576 |
2.1576 |
1.1006 |
1.1006 |
3.9756 |
3.9756 |
2.6221 |
2.6221 |
| C4 |
4.7359 |
6.3262 |
3.6780 |
|
1.5196 |
2.3864 |
1.0943 |
4.8340 |
4.8340 |
4.0353 |
4.0353 |
1.0934 |
1.0934 |
2.1630 |
2.1630 |
| C5 |
3.6665 |
5.0687 |
2.3597 |
1.5196 |
|
1.4206 |
2.1546 |
3.9554 |
3.9554 |
2.6464 |
2.6464 |
2.1582 |
2.1582 |
1.1006 |
1.1006 |
| O6 |
2.3608 |
3.9505 |
1.4130 |
2.3864 |
1.4206 |
| 3.3371 |
2.6168 |
2.6168 |
2.0811 |
2.0811 |
2.6479 |
2.6479 |
2.0711 |
2.0711 |
| H7 |
5.6958 |
7.1994 |
4.4988 |
1.0943 |
2.1546 |
3.3371 |
| 5.8364 |
5.8364 |
4.7260 |
4.7260 |
1.7772 |
1.7772 |
2.4951 |
2.4951 |
| H8 |
1.0921 |
2.3609 |
2.1576 |
4.8340 |
3.9554 |
2.6168 |
5.8364 |
| 1.7734 |
3.0653 |
2.4974 |
5.0158 |
4.6908 |
4.1806 |
4.5431 |
| H9 |
1.0921 |
2.3609 |
2.1576 |
4.8340 |
3.9554 |
2.6168 |
5.8364 |
1.7734 |
| 2.4974 |
3.0653 |
4.6908 |
5.0158 |
4.5431 |
4.1806 |
| H10 |
2.1560 |
2.8940 |
1.1006 |
4.0353 |
2.6464 |
2.0811 |
4.7260 |
3.0653 |
2.4974 |
| 1.7813 |
4.2184 |
4.5786 |
3.0116 |
2.4276 |
| H11 |
2.1560 |
2.8940 |
1.1006 |
4.0353 |
2.6464 |
2.0811 |
4.7260 |
2.4974 |
3.0653 |
1.7813 |
| 4.5786 |
4.2184 |
2.4276 |
3.0116 |
| H12 |
4.8426 |
6.4914 |
3.9756 |
1.0934 |
2.1582 |
2.6479 |
1.7772 |
5.0158 |
4.6908 |
4.2184 |
4.5786 |
| 1.7791 |
3.0715 |
2.5023 |
| H13 |
4.8426 |
6.4914 |
3.9756 |
1.0934 |
2.1582 |
2.6479 |
1.7772 |
4.6908 |
5.0158 |
4.5786 |
4.2184 |
1.7791 |
| 2.5023 |
3.0715 |
| H14 |
4.0046 |
5.2144 |
2.6221 |
2.1630 |
1.1006 |
2.0711 |
2.4951 |
4.1806 |
4.5431 |
3.0116 |
2.4276 |
3.0715 |
2.5023 |
| 1.7832 |
| H15 |
4.0046 |
5.2144 |
2.6221 |
2.1630 |
1.1006 |
2.0711 |
2.4951 |
4.5431 |
4.1806 |
2.4276 |
3.0116 |
2.5023 |
3.0715 |
1.7832 |
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Maximum atom distance is 7.1994Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
107.126 |
|
Cl2 |
C1 |
C3 |
110.443 |
|
C3 |
O6 |
C5 |
112.763 |
|
C4 |
C5 |
O6 |
108.473 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
109.659 |
|
C1 |
C3 |
H11 |
109.659 |
|
Cl2 |
C1 |
H8 |
108.593 |
|
Cl2 |
C1 |
H9 |
108.593 |
|
C3 |
C1 |
H8 |
110.292 |
|
C3 |
C1 |
H9 |
110.292 |
|
C4 |
C5 |
H14 |
110.258 |
|
C4 |
C5 |
H15 |
110.258 |
|
C5 |
C4 |
H7 |
109.968 |
|
C5 |
C4 |
H12 |
110.309 |
|
C5 |
C4 |
H13 |
110.309 |
|
O6 |
C3 |
H10 |
111.169 |
|
O6 |
C3 |
H11 |
111.169 |
|
O6 |
C5 |
H14 |
109.818 |
|
O6 |
C5 |
H15 |
109.818 |
|
H7 |
C4 |
H12 |
108.656 |
|
H7 |
C4 |
H13 |
108.656 |
|
H8 |
C1 |
H9 |
108.573 |
|
H10 |
C3 |
H11 |
108.052 |
|
H12 |
C4 |
H13 |
108.899 |
|
H14 |
C5 |
H15 |
108.213 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.