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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
B3PW91/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3626 |
-0.2580 |
0.0000 |
|
1.2244 |
0.6512 |
0.0000 |
| Cl2 |
-2.6486 |
0.9890 |
0.0000 |
|
2.8228 |
-0.1574 |
0.0000 |
| C3 |
0.0000 |
0.3982 |
0.0000 |
|
0.1183 |
-0.3802 |
0.0000 |
| C4 |
3.2250 |
-1.3373 |
0.0000 |
|
-3.4767 |
0.3187 |
0.0000 |
| C5 |
2.2847 |
-0.1559 |
0.0000 |
|
-2.2278 |
-0.5300 |
0.0000 |
| O6 |
0.9539 |
-0.6339 |
0.0000 |
|
-1.0992 |
0.3218 |
0.0000 |
| H7 |
4.2615 |
-0.9960 |
0.0000 |
|
-4.3650 |
-0.3153 |
0.0000 |
| H8 |
-1.5024 |
-0.8706 |
0.8875 |
|
1.1759 |
1.2777 |
0.8875 |
| H9 |
-1.5024 |
-0.8706 |
-0.8875 |
|
1.1759 |
1.2777 |
-0.8875 |
| H10 |
0.1083 |
1.0378 |
-0.8865 |
|
0.2050 |
-1.0231 |
-0.8865 |
| H11 |
0.1083 |
1.0378 |
0.8865 |
|
0.2050 |
-1.0231 |
0.8865 |
| H12 |
3.0656 |
-1.9556 |
-0.8843 |
|
-3.5082 |
0.9563 |
-0.8843 |
| H13 |
3.0656 |
-1.9556 |
0.8843 |
|
-3.5082 |
0.9563 |
0.8843 |
| H14 |
2.4536 |
0.4744 |
0.8848 |
|
-2.2019 |
-1.1821 |
0.8848 |
| H15 |
2.4536 |
0.4744 |
-0.8848 |
|
-2.2019 |
-1.1821 |
-0.8848 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7913 |
1.5123 |
4.7128 |
3.6487 |
2.3468 |
5.6723 |
1.0874 |
1.0874 |
2.1513 |
2.1513 |
4.8241 |
4.8241 |
3.9853 |
3.9853 |
| Cl2 |
1.7913 |
| 2.7137 |
6.3175 |
5.0644 |
3.9512 |
7.1895 |
2.3578 |
2.3578 |
2.8962 |
2.8962 |
6.4887 |
6.4887 |
5.2039 |
5.2039 |
| C3 |
1.5123 |
2.7137 |
| 3.6623 |
2.3509 |
1.4054 |
4.4838 |
2.1574 |
2.1574 |
1.0985 |
1.0985 |
3.9648 |
3.9648 |
2.6094 |
2.6094 |
| C4 |
4.7128 |
6.3175 |
3.6623 |
|
1.5099 |
2.3775 |
1.0913 |
4.8326 |
4.8326 |
4.0176 |
4.0176 |
1.0907 |
1.0907 |
2.1588 |
2.1588 |
| C5 |
3.6487 |
5.0644 |
2.3509 |
1.5099 |
|
1.4139 |
2.1479 |
3.9548 |
3.9548 |
2.6358 |
2.6358 |
2.1518 |
2.1518 |
1.0994 |
1.0994 |
| O6 |
2.3468 |
3.9512 |
1.4054 |
2.3775 |
1.4139 |
| 3.3273 |
2.6225 |
2.6225 |
2.0725 |
2.0725 |
2.6434 |
2.6434 |
2.0640 |
2.0640 |
| H7 |
5.6723 |
7.1895 |
4.4838 |
1.0913 |
2.1479 |
3.3273 |
| 5.8332 |
5.8332 |
4.7087 |
4.7087 |
1.7700 |
1.7700 |
2.4926 |
2.4926 |
| H8 |
1.0874 |
2.3578 |
2.1574 |
4.8326 |
3.9548 |
2.6225 |
5.8332 |
| 1.7749 |
3.0632 |
2.4972 |
5.0182 |
4.6951 |
4.1785 |
4.5388 |
| H9 |
1.0874 |
2.3578 |
2.1574 |
4.8326 |
3.9548 |
2.6225 |
5.8332 |
1.7749 |
| 2.4972 |
3.0632 |
4.6951 |
5.0182 |
4.5388 |
4.1785 |
| H10 |
2.1513 |
2.8962 |
1.0985 |
4.0176 |
2.6358 |
2.0725 |
4.7087 |
3.0632 |
2.4972 |
| 1.7729 |
4.2078 |
4.5652 |
2.9926 |
2.4121 |
| H11 |
2.1513 |
2.8962 |
1.0985 |
4.0176 |
2.6358 |
2.0725 |
4.7087 |
2.4972 |
3.0632 |
1.7729 |
| 4.5652 |
4.2078 |
2.4121 |
2.9926 |
| H12 |
4.8241 |
6.4887 |
3.9648 |
1.0907 |
2.1518 |
2.6434 |
1.7700 |
5.0182 |
4.6951 |
4.2078 |
4.5652 |
| 1.7685 |
3.0674 |
2.5058 |
| H13 |
4.8241 |
6.4887 |
3.9648 |
1.0907 |
2.1518 |
2.6434 |
1.7700 |
4.6951 |
5.0182 |
4.5652 |
4.2078 |
1.7685 |
| 2.5058 |
3.0674 |
| H14 |
3.9853 |
5.2039 |
2.6094 |
2.1588 |
1.0994 |
2.0640 |
2.4926 |
4.1785 |
4.5388 |
2.9926 |
2.4121 |
3.0674 |
2.5058 |
| 1.7696 |
| H15 |
3.9853 |
5.2039 |
2.6094 |
2.1588 |
1.0994 |
2.0640 |
2.4926 |
4.5388 |
4.1785 |
2.4121 |
2.9926 |
2.5058 |
3.0674 |
1.7696 |
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Maximum atom distance is 7.1895Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
107.036 |
|
Cl2 |
C1 |
C3 |
110.169 |
|
C3 |
O6 |
C5 |
112.994 |
|
C4 |
C5 |
O6 |
108.764 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
109.964 |
|
C1 |
C3 |
H11 |
109.964 |
|
Cl2 |
C1 |
H8 |
107.449 |
|
Cl2 |
C1 |
H9 |
107.449 |
|
C3 |
C1 |
H8 |
111.118 |
|
C3 |
C1 |
H9 |
111.118 |
|
C4 |
C5 |
H14 |
110.664 |
|
C4 |
C5 |
H15 |
110.664 |
|
C5 |
C4 |
H7 |
110.290 |
|
C5 |
C4 |
H12 |
110.639 |
|
C5 |
C4 |
H13 |
110.639 |
|
O6 |
C3 |
H10 |
111.143 |
|
O6 |
C3 |
H11 |
111.143 |
|
O6 |
C5 |
H14 |
109.782 |
|
O6 |
C5 |
H15 |
109.782 |
|
H7 |
C4 |
H12 |
108.430 |
|
H7 |
C4 |
H13 |
108.430 |
|
H8 |
C1 |
H9 |
109.400 |
|
H10 |
C3 |
H11 |
107.605 |
|
H12 |
C4 |
H13 |
108.339 |
|
H14 |
C5 |
H15 |
107.175 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.