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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
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3606 |
-0.2596 |
0.0000 |
|
1.2211 |
0.6541 |
0.0000 |
| Cl2 |
-2.6500 |
0.9858 |
0.0000 |
|
2.8234 |
-0.1495 |
0.0000 |
| C3 |
0.0000 |
0.4021 |
0.0000 |
|
0.1201 |
-0.3837 |
0.0000 |
| C4 |
3.2235 |
-1.3376 |
0.0000 |
|
-3.4758 |
0.3140 |
0.0000 |
| C5 |
2.2867 |
-0.1527 |
0.0000 |
|
-2.2280 |
-0.5371 |
0.0000 |
| O6 |
0.9546 |
-0.6310 |
0.0000 |
|
-1.0994 |
0.3172 |
0.0000 |
| H7 |
4.2625 |
-0.9996 |
0.0000 |
|
-4.3665 |
-0.3188 |
0.0000 |
| H8 |
-1.4959 |
-0.8728 |
0.8894 |
|
1.1671 |
1.2797 |
0.8894 |
| H9 |
-1.4959 |
-0.8728 |
-0.8894 |
|
1.1671 |
1.2797 |
-0.8894 |
| H10 |
0.1089 |
1.0397 |
-0.8889 |
|
0.2066 |
-1.0248 |
-0.8889 |
| H11 |
0.1089 |
1.0397 |
0.8889 |
|
0.2066 |
-1.0248 |
0.8889 |
| H12 |
3.0600 |
-1.9549 |
-0.8855 |
|
-3.5041 |
0.9520 |
-0.8855 |
| H13 |
3.0600 |
-1.9549 |
0.8855 |
|
-3.5041 |
0.9520 |
0.8855 |
| H14 |
2.4535 |
0.4765 |
0.8872 |
|
-2.1993 |
-1.1874 |
0.8872 |
| H15 |
2.4535 |
0.4765 |
-0.8872 |
|
-2.1993 |
-1.1874 |
-0.8872 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7926 |
1.5130 |
4.7092 |
3.6490 |
2.3448 |
5.6716 |
1.0887 |
1.0887 |
2.1536 |
2.1536 |
4.8167 |
4.8167 |
3.9846 |
3.9846 |
| Cl2 |
1.7926 |
| 2.7135 |
6.3163 |
5.0663 |
3.9505 |
7.1919 |
2.3616 |
2.3616 |
2.8990 |
2.8990 |
6.4835 |
6.4835 |
5.2050 |
5.2050 |
| C3 |
1.5130 |
2.7135 |
| 3.6630 |
2.3531 |
1.4066 |
4.4870 |
2.1574 |
2.1574 |
1.0994 |
1.0994 |
3.9627 |
3.9627 |
2.6101 |
2.6101 |
| C4 |
4.7092 |
6.3163 |
3.6630 |
|
1.5104 |
2.3764 |
1.0926 |
4.8249 |
4.8249 |
4.0178 |
4.0178 |
1.0917 |
1.0917 |
2.1612 |
2.1612 |
| C5 |
3.6490 |
5.0663 |
2.3531 |
1.5104 |
|
1.4154 |
2.1496 |
3.9520 |
3.9520 |
2.6373 |
2.6373 |
2.1517 |
2.1517 |
1.1004 |
1.1004 |
| O6 |
2.3448 |
3.9505 |
1.4066 |
2.3764 |
1.4154 |
| 3.3284 |
2.6181 |
2.6181 |
2.0729 |
2.0729 |
2.6400 |
2.6400 |
2.0641 |
2.0641 |
| H7 |
5.6716 |
7.1919 |
4.4870 |
1.0926 |
2.1496 |
3.3284 |
| 5.8281 |
5.8281 |
4.7119 |
4.7119 |
1.7727 |
1.7727 |
2.4977 |
2.4977 |
| H8 |
1.0887 |
2.3616 |
2.1574 |
4.8249 |
3.9520 |
2.6181 |
5.8281 |
| 1.7788 |
3.0653 |
2.4967 |
5.0078 |
4.6827 |
4.1736 |
4.5360 |
| H9 |
1.0887 |
2.3616 |
2.1574 |
4.8249 |
3.9520 |
2.6181 |
5.8281 |
1.7788 |
| 2.4967 |
3.0653 |
4.6827 |
5.0078 |
4.5360 |
4.1736 |
| H10 |
2.1536 |
2.8990 |
1.0994 |
4.0178 |
2.6373 |
2.0729 |
4.7119 |
3.0653 |
2.4967 |
| 1.7779 |
4.2044 |
4.5635 |
2.9949 |
2.4114 |
| H11 |
2.1536 |
2.8990 |
1.0994 |
4.0178 |
2.6373 |
2.0729 |
4.7119 |
2.4967 |
3.0653 |
1.7779 |
| 4.5635 |
4.2044 |
2.4114 |
2.9949 |
| H12 |
4.8167 |
6.4835 |
3.9627 |
1.0917 |
2.1517 |
2.6400 |
1.7727 |
5.0078 |
4.6827 |
4.2044 |
4.5635 |
| 1.7710 |
3.0695 |
2.5059 |
| H13 |
4.8167 |
6.4835 |
3.9627 |
1.0917 |
2.1517 |
2.6400 |
1.7727 |
4.6827 |
5.0078 |
4.5635 |
4.2044 |
1.7710 |
| 2.5059 |
3.0695 |
| H14 |
3.9846 |
5.2050 |
2.6101 |
2.1612 |
1.1004 |
2.0641 |
2.4977 |
4.1736 |
4.5360 |
2.9949 |
2.4114 |
3.0695 |
2.5059 |
| 1.7744 |
| H15 |
3.9846 |
5.2050 |
2.6101 |
2.1612 |
1.1004 |
2.0641 |
2.4977 |
4.5360 |
4.1736 |
2.4114 |
2.9949 |
2.5059 |
3.0695 |
1.7744 |
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Maximum atom distance is 7.1919Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
106.804 |
|
Cl2 |
C1 |
C3 |
110.060 |
|
C3 |
O6 |
C5 |
112.987 |
|
C4 |
C5 |
O6 |
108.580 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.042 |
|
C1 |
C3 |
H11 |
110.042 |
|
Cl2 |
C1 |
H8 |
107.574 |
|
Cl2 |
C1 |
H9 |
107.574 |
|
C3 |
C1 |
H8 |
110.981 |
|
C3 |
C1 |
H9 |
110.981 |
|
C4 |
C5 |
H14 |
110.765 |
|
C4 |
C5 |
H15 |
110.765 |
|
C5 |
C4 |
H7 |
110.313 |
|
C5 |
C4 |
H12 |
110.530 |
|
C5 |
C4 |
H13 |
110.530 |
|
O6 |
C3 |
H10 |
111.027 |
|
O6 |
C3 |
H11 |
111.027 |
|
O6 |
C5 |
H14 |
109.626 |
|
O6 |
C5 |
H15 |
109.626 |
|
H7 |
C4 |
H12 |
108.501 |
|
H7 |
C4 |
H13 |
108.501 |
|
H8 |
C1 |
H9 |
109.551 |
|
H10 |
C3 |
H11 |
107.912 |
|
H12 |
C4 |
H13 |
108.401 |
|
H14 |
C5 |
H15 |
107.467 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.