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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3509 |
-0.2773 |
0.0000 |
|
1.1956 |
0.6873 |
0.0000 |
| Cl2 |
-2.6685 |
0.9345 |
0.0000 |
|
2.8270 |
-0.0497 |
0.0000 |
| C3 |
0.0000 |
0.4091 |
0.0000 |
|
0.1284 |
-0.3884 |
0.0000 |
| C4 |
3.2384 |
-1.2880 |
0.0000 |
|
-3.4790 |
0.2064 |
0.0000 |
| C5 |
2.2875 |
-0.1125 |
0.0000 |
|
-2.2072 |
-0.6112 |
0.0000 |
| O6 |
0.9657 |
-0.6088 |
0.0000 |
|
-1.1080 |
0.2749 |
0.0000 |
| H7 |
4.2743 |
-0.9412 |
0.0000 |
|
-4.3537 |
-0.4481 |
0.0000 |
| H8 |
-1.4697 |
-0.8971 |
0.8880 |
|
1.1138 |
1.3130 |
0.8880 |
| H9 |
-1.4697 |
-0.8971 |
-0.8880 |
|
1.1138 |
1.3130 |
-0.8880 |
| H10 |
0.0943 |
1.0528 |
-0.8875 |
|
0.2409 |
-1.0291 |
-0.8875 |
| H11 |
0.0943 |
1.0528 |
0.8875 |
|
0.2409 |
-1.0291 |
0.8875 |
| H12 |
3.0800 |
-1.9076 |
-0.8851 |
|
-3.5232 |
0.8444 |
-0.8851 |
| H13 |
3.0800 |
-1.9076 |
0.8851 |
|
-3.5232 |
0.8444 |
0.8851 |
| H14 |
2.4531 |
0.5209 |
0.8855 |
|
-2.1656 |
-1.2646 |
0.8855 |
| H15 |
2.4531 |
0.5209 |
-0.8855 |
|
-2.1656 |
-1.2646 |
-0.8855 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7901 |
1.5153 |
4.6993 |
3.6421 |
2.3402 |
5.6643 |
1.0894 |
1.0894 |
2.1553 |
2.1553 |
4.8036 |
4.8036 |
3.9865 |
3.9865 |
| Cl2 |
1.7901 |
| 2.7198 |
6.3112 |
5.0654 |
3.9483 |
7.1917 |
2.3623 |
2.3623 |
2.9042 |
2.9042 |
6.4736 |
6.4736 |
5.2140 |
5.2140 |
| C3 |
1.5153 |
2.7198 |
| 3.6561 |
2.3462 |
1.4030 |
4.4825 |
2.1574 |
2.1574 |
1.1004 |
1.1004 |
3.9544 |
3.9544 |
2.6104 |
2.6104 |
| C4 |
4.6993 |
6.3112 |
3.6561 |
|
1.5120 |
2.3721 |
1.0925 |
4.8070 |
4.8070 |
4.0190 |
4.0190 |
1.0919 |
1.0919 |
2.1617 |
2.1617 |
| C5 |
3.6421 |
5.0654 |
2.3462 |
1.5120 |
|
1.4119 |
2.1527 |
3.9396 |
3.9396 |
2.6374 |
2.6374 |
2.1526 |
2.1526 |
1.1013 |
1.1013 |
| O6 |
2.3402 |
3.9483 |
1.4030 |
2.3721 |
1.4119 |
| 3.3253 |
2.6082 |
2.6082 |
2.0755 |
2.0755 |
2.6346 |
2.6346 |
2.0671 |
2.0671 |
| H7 |
5.6643 |
7.1917 |
4.4825 |
1.0925 |
2.1527 |
3.3253 |
| 5.8124 |
5.8124 |
4.7155 |
4.7155 |
1.7730 |
1.7730 |
2.4977 |
2.4977 |
| H8 |
1.0894 |
2.3623 |
2.1574 |
4.8070 |
3.9396 |
2.6082 |
5.8124 |
| 1.7761 |
3.0660 |
2.4995 |
4.9865 |
4.6606 |
4.1712 |
4.5326 |
| H9 |
1.0894 |
2.3623 |
2.1574 |
4.8070 |
3.9396 |
2.6082 |
5.8124 |
1.7761 |
| 2.4995 |
3.0660 |
4.6606 |
4.9865 |
4.5326 |
4.1712 |
| H10 |
2.1553 |
2.9042 |
1.1004 |
4.0190 |
2.6374 |
2.0755 |
4.7155 |
3.0660 |
2.4995 |
| 1.7749 |
4.2046 |
4.5630 |
2.9984 |
2.4181 |
| H11 |
2.1553 |
2.9042 |
1.1004 |
4.0190 |
2.6374 |
2.0755 |
4.7155 |
2.4995 |
3.0660 |
1.7749 |
| 4.5630 |
4.2046 |
2.4181 |
2.9984 |
| H12 |
4.8036 |
6.4736 |
3.9544 |
1.0919 |
2.1526 |
2.6346 |
1.7730 |
4.9865 |
4.6606 |
4.2046 |
4.5630 |
| 1.7701 |
3.0701 |
2.5082 |
| H13 |
4.8036 |
6.4736 |
3.9544 |
1.0919 |
2.1526 |
2.6346 |
1.7730 |
4.6606 |
4.9865 |
4.5630 |
4.2046 |
1.7701 |
| 2.5082 |
3.0701 |
| H14 |
3.9865 |
5.2140 |
2.6104 |
2.1617 |
1.1013 |
2.0671 |
2.4977 |
4.1712 |
4.5326 |
2.9984 |
2.4181 |
3.0701 |
2.5082 |
| 1.7709 |
| H15 |
3.9865 |
5.2140 |
2.6104 |
2.1617 |
1.1013 |
2.0671 |
2.4977 |
4.5326 |
4.1712 |
2.4181 |
2.9984 |
2.5082 |
3.0701 |
1.7709 |
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Maximum atom distance is 7.1917Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
106.559 |
|
Cl2 |
C1 |
C3 |
110.462 |
|
C3 |
O6 |
C5 |
112.914 |
|
C4 |
C5 |
O6 |
108.392 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
109.959 |
|
C1 |
C3 |
H11 |
109.959 |
|
Cl2 |
C1 |
H8 |
107.750 |
|
Cl2 |
C1 |
H9 |
107.750 |
|
C3 |
C1 |
H8 |
110.786 |
|
C3 |
C1 |
H9 |
110.786 |
|
C4 |
C5 |
H14 |
110.649 |
|
C4 |
C5 |
H15 |
110.649 |
|
C5 |
C4 |
H7 |
110.459 |
|
C5 |
C4 |
H12 |
110.485 |
|
C5 |
C4 |
H13 |
110.485 |
|
O6 |
C3 |
H10 |
111.434 |
|
O6 |
C3 |
H11 |
111.434 |
|
O6 |
C5 |
H14 |
110.059 |
|
O6 |
C5 |
H15 |
110.059 |
|
H7 |
C4 |
H12 |
108.522 |
|
H7 |
C4 |
H13 |
108.522 |
|
H8 |
C1 |
H9 |
109.206 |
|
H10 |
C3 |
H11 |
107.512 |
|
H12 |
C4 |
H13 |
108.299 |
|
H14 |
C5 |
H15 |
107.037 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.