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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
B3LYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3516 |
-0.2538 |
0.0000 |
|
1.2161 |
0.6422 |
0.0000 |
| Cl2 |
-2.7031 |
0.9747 |
0.0000 |
|
2.8705 |
-0.1317 |
0.0000 |
| C3 |
0.0000 |
0.4590 |
0.0000 |
|
0.1357 |
-0.4385 |
0.0000 |
| C4 |
3.2404 |
-1.3854 |
0.0000 |
|
-3.5052 |
0.3652 |
0.0000 |
| C5 |
2.3540 |
-0.1401 |
0.0000 |
|
-2.2902 |
-0.5623 |
0.0000 |
| O6 |
0.9729 |
-0.6220 |
0.0000 |
|
-1.1133 |
0.3064 |
0.0000 |
| H7 |
4.2987 |
-1.1059 |
0.0000 |
|
-4.4334 |
-0.2149 |
0.0000 |
| H8 |
-1.4595 |
-0.8668 |
0.8933 |
|
1.1378 |
1.2597 |
0.8933 |
| H9 |
-1.4595 |
-0.8668 |
-0.8933 |
|
1.1378 |
1.2597 |
-0.8933 |
| H10 |
0.0935 |
1.0938 |
-0.8921 |
|
0.2342 |
-1.0725 |
-0.8921 |
| H11 |
0.0935 |
1.0938 |
0.8921 |
|
0.2342 |
-1.0725 |
0.8921 |
| H12 |
3.0271 |
-1.9873 |
-0.8877 |
|
-3.4794 |
1.0032 |
-0.8877 |
| H13 |
3.0271 |
-1.9873 |
0.8877 |
|
-3.4794 |
1.0032 |
0.8877 |
| H14 |
2.5465 |
0.4773 |
0.8903 |
|
-2.2914 |
-1.2090 |
0.8903 |
| H15 |
2.5465 |
0.4773 |
-0.8903 |
|
-2.2914 |
-1.2090 |
-0.8903 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8264 |
1.5281 |
4.7295 |
3.7074 |
2.3535 |
5.7142 |
1.0888 |
1.0888 |
2.1680 |
2.1680 |
4.7923 |
4.7923 |
4.0648 |
4.0648 |
| Cl2 |
1.8264 |
| 2.7519 |
6.3950 |
5.1786 |
4.0078 |
7.3044 |
2.3950 |
2.3950 |
2.9379 |
2.9379 |
6.5112 |
6.5112 |
5.3478 |
5.3478 |
| C3 |
1.5281 |
2.7519 |
| 3.7286 |
2.4291 |
1.4543 |
4.5746 |
2.1647 |
2.1647 |
1.0989 |
1.0989 |
3.9919 |
3.9919 |
2.6977 |
2.6977 |
| C4 |
4.7295 |
6.3950 |
3.7286 |
|
1.5286 |
2.3927 |
1.0945 |
4.8121 |
4.8121 |
4.1044 |
4.1044 |
1.0935 |
1.0935 |
2.1781 |
2.1781 |
| C5 |
3.7074 |
5.1786 |
2.4291 |
1.5286 |
|
1.4628 |
2.1712 |
3.9836 |
3.9836 |
2.7256 |
2.7256 |
2.1571 |
2.1571 |
1.1004 |
1.1004 |
| O6 |
2.3535 |
4.0078 |
1.4543 |
2.3927 |
1.4628 |
| 3.3608 |
2.6027 |
2.6027 |
2.1244 |
2.1244 |
2.6214 |
2.6214 |
2.1160 |
2.1160 |
| H7 |
5.7142 |
7.3044 |
4.5746 |
1.0945 |
2.1712 |
3.3608 |
| 5.8319 |
5.8319 |
4.8289 |
4.8289 |
1.7838 |
1.7838 |
2.5237 |
2.5237 |
| H8 |
1.0888 |
2.3950 |
2.1647 |
4.8121 |
3.9836 |
2.6027 |
5.8319 |
| 1.7866 |
3.0731 |
2.5012 |
4.9554 |
4.6243 |
4.2254 |
4.5865 |
| H9 |
1.0888 |
2.3950 |
2.1647 |
4.8121 |
3.9836 |
2.6027 |
5.8319 |
1.7866 |
| 2.5012 |
3.0731 |
4.6243 |
4.9554 |
4.5865 |
4.2254 |
| H10 |
2.1680 |
2.9379 |
1.0989 |
4.1044 |
2.7256 |
2.1244 |
4.8289 |
3.0731 |
2.5012 |
| 1.7843 |
4.2543 |
4.6116 |
3.0943 |
2.5293 |
| H11 |
2.1680 |
2.9379 |
1.0989 |
4.1044 |
2.7256 |
2.1244 |
4.8289 |
2.5012 |
3.0731 |
1.7843 |
| 4.6116 |
4.2543 |
2.5293 |
3.0943 |
| H12 |
4.7923 |
6.5112 |
3.9919 |
1.0935 |
2.1571 |
2.6214 |
1.7838 |
4.9554 |
4.6243 |
4.2543 |
4.6116 |
| 1.7754 |
3.0768 |
2.5110 |
| H13 |
4.7923 |
6.5112 |
3.9919 |
1.0935 |
2.1571 |
2.6214 |
1.7838 |
4.6243 |
4.9554 |
4.6116 |
4.2543 |
1.7754 |
| 2.5110 |
3.0768 |
| H14 |
4.0648 |
5.3478 |
2.6977 |
2.1781 |
1.1004 |
2.1160 |
2.5237 |
4.2254 |
4.5865 |
3.0943 |
2.5293 |
3.0768 |
2.5110 |
| 1.7807 |
| H15 |
4.0648 |
5.3478 |
2.6977 |
2.1781 |
1.1004 |
2.1160 |
2.5237 |
4.5865 |
4.2254 |
2.5293 |
3.0943 |
2.5110 |
3.0768 |
1.7807 |
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Maximum atom distance is 7.3044Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
104.183 |
|
Cl2 |
C1 |
C3 |
109.926 |
|
C3 |
O6 |
C5 |
112.755 |
|
C4 |
C5 |
O6 |
106.211 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.162 |
|
C1 |
C3 |
H11 |
110.162 |
|
Cl2 |
C1 |
H8 |
107.785 |
|
Cl2 |
C1 |
H9 |
107.785 |
|
C3 |
C1 |
H8 |
110.503 |
|
C3 |
C1 |
H9 |
110.503 |
|
C4 |
C5 |
H14 |
110.835 |
|
C4 |
C5 |
H15 |
110.835 |
|
C5 |
C4 |
H7 |
110.643 |
|
C5 |
C4 |
H12 |
109.586 |
|
C5 |
C4 |
H13 |
109.586 |
|
O6 |
C3 |
H10 |
111.870 |
|
O6 |
C3 |
H11 |
111.870 |
|
O6 |
C5 |
H14 |
110.485 |
|
O6 |
C5 |
H15 |
110.485 |
|
H7 |
C4 |
H12 |
109.222 |
|
H7 |
C4 |
H13 |
109.222 |
|
H8 |
C1 |
H9 |
110.260 |
|
H10 |
C3 |
H11 |
108.549 |
|
H12 |
C4 |
H13 |
108.546 |
|
H14 |
C5 |
H15 |
108.012 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.