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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
TPSSh/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3592 |
-0.2690 |
0.0000 |
|
1.2218 |
0.6534 |
0.0000 |
| Cl2 |
-2.6822 |
0.9580 |
0.0000 |
|
2.8449 |
-0.1350 |
0.0000 |
| C3 |
0.0000 |
0.4206 |
0.0000 |
|
0.1225 |
-0.4023 |
0.0000 |
| C4 |
3.2459 |
-1.3331 |
0.0000 |
|
-3.4935 |
0.3295 |
0.0000 |
| C5 |
2.3112 |
-0.1327 |
0.0000 |
|
-2.2496 |
-0.5464 |
0.0000 |
| O6 |
0.9710 |
-0.6058 |
0.0000 |
|
-1.1053 |
0.2966 |
0.0000 |
| H7 |
4.2883 |
-0.9992 |
0.0000 |
|
-4.3934 |
-0.2935 |
0.0000 |
| H8 |
-1.4842 |
-0.8843 |
0.8915 |
|
1.1622 |
1.2784 |
0.8915 |
| H9 |
-1.4842 |
-0.8843 |
-0.8915 |
|
1.1622 |
1.2784 |
-0.8915 |
| H10 |
0.0959 |
1.0615 |
-0.8907 |
|
0.2175 |
-1.0434 |
-0.8907 |
| H11 |
0.0959 |
1.0615 |
0.8907 |
|
0.2175 |
-1.0434 |
0.8907 |
| H12 |
3.0769 |
-1.9496 |
-0.8877 |
|
-3.5114 |
0.9686 |
-0.8877 |
| H13 |
3.0769 |
-1.9496 |
0.8877 |
|
-3.5114 |
0.9686 |
0.8877 |
| H14 |
2.4883 |
0.4949 |
0.8890 |
|
-2.2361 |
-1.1984 |
0.8890 |
| H15 |
2.4883 |
0.4949 |
-0.8890 |
|
-2.2361 |
-1.1984 |
-0.8890 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8044 |
1.5241 |
4.7264 |
3.6729 |
2.3543 |
5.6945 |
1.0904 |
1.0904 |
2.1635 |
2.1635 |
4.8261 |
4.8261 |
4.0220 |
4.0220 |
| Cl2 |
1.8044 |
| 2.7355 |
6.3554 |
5.1111 |
3.9738 |
7.2401 |
2.3715 |
2.3715 |
2.9192 |
2.9192 |
6.5122 |
6.5122 |
5.2667 |
5.2667 |
| C3 |
1.5241 |
2.7355 |
| 3.6893 |
2.3765 |
1.4129 |
4.5173 |
2.1680 |
2.1680 |
1.1015 |
1.1015 |
3.9841 |
3.9841 |
2.6434 |
2.6434 |
| C4 |
4.7264 |
6.3554 |
3.6893 |
|
1.5214 |
2.3884 |
1.0946 |
4.8342 |
4.8342 |
4.0558 |
4.0558 |
1.0939 |
1.0939 |
2.1693 |
2.1693 |
| C5 |
3.6729 |
5.1111 |
2.3765 |
1.5214 |
|
1.4213 |
2.1587 |
3.9705 |
3.9705 |
2.6696 |
2.6696 |
2.1623 |
2.1623 |
1.1026 |
1.1026 |
| O6 |
2.3543 |
3.9738 |
1.4129 |
2.3884 |
1.4213 |
| 3.3406 |
2.6268 |
2.6268 |
2.0830 |
2.0830 |
2.6512 |
2.6512 |
2.0747 |
2.0747 |
| H7 |
5.6945 |
7.2401 |
4.5173 |
1.0946 |
2.1587 |
3.3406 |
| 5.8421 |
5.8421 |
4.7557 |
4.7557 |
1.7773 |
1.7773 |
2.5026 |
2.5026 |
| H8 |
1.0904 |
2.3715 |
2.1680 |
4.8342 |
3.9705 |
2.6268 |
5.8421 |
| 1.7829 |
3.0755 |
2.5065 |
5.0104 |
4.6839 |
4.2051 |
4.5665 |
| H9 |
1.0904 |
2.3715 |
2.1680 |
4.8342 |
3.9705 |
2.6268 |
5.8421 |
1.7829 |
| 2.5065 |
3.0755 |
4.6839 |
5.0104 |
4.5665 |
4.2051 |
| H10 |
2.1635 |
2.9192 |
1.1015 |
4.0558 |
2.6696 |
2.0830 |
4.7557 |
3.0755 |
2.5065 |
| 1.7814 |
4.2371 |
4.5952 |
3.0351 |
2.4586 |
| H11 |
2.1635 |
2.9192 |
1.1015 |
4.0558 |
2.6696 |
2.0830 |
4.7557 |
2.5065 |
3.0755 |
1.7814 |
| 4.5952 |
4.2371 |
2.4586 |
3.0351 |
| H12 |
4.8261 |
6.5122 |
3.9841 |
1.0939 |
2.1623 |
2.6512 |
1.7773 |
5.0104 |
4.6839 |
4.2371 |
4.5952 |
| 1.7753 |
3.0788 |
2.5144 |
| H13 |
4.8261 |
6.5122 |
3.9841 |
1.0939 |
2.1623 |
2.6512 |
1.7773 |
4.6839 |
5.0104 |
4.5952 |
4.2371 |
1.7753 |
| 2.5144 |
3.0788 |
| H14 |
4.0220 |
5.2667 |
2.6434 |
2.1693 |
1.1026 |
2.0747 |
2.5026 |
4.2051 |
4.5665 |
3.0351 |
2.4586 |
3.0788 |
2.5144 |
| 1.7781 |
| H15 |
4.0220 |
5.2667 |
2.6434 |
2.1693 |
1.1026 |
2.0747 |
2.5026 |
4.5665 |
4.2051 |
2.4586 |
3.0351 |
2.5144 |
3.0788 |
1.7781 |
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Maximum atom distance is 7.2401Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
106.508 |
|
Cl2 |
C1 |
C3 |
110.253 |
|
C3 |
O6 |
C5 |
113.968 |
|
C4 |
C5 |
O6 |
108.465 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
109.931 |
|
C1 |
C3 |
H11 |
109.931 |
|
Cl2 |
C1 |
H8 |
107.436 |
|
Cl2 |
C1 |
H9 |
107.436 |
|
C3 |
C1 |
H8 |
110.953 |
|
C3 |
C1 |
H9 |
110.953 |
|
C4 |
C5 |
H14 |
110.515 |
|
C4 |
C5 |
H15 |
110.515 |
|
C5 |
C4 |
H7 |
110.151 |
|
C5 |
C4 |
H12 |
110.475 |
|
C5 |
C4 |
H13 |
110.475 |
|
O6 |
C3 |
H10 |
111.275 |
|
O6 |
C3 |
H11 |
111.275 |
|
O6 |
C5 |
H14 |
109.935 |
|
O6 |
C5 |
H15 |
109.935 |
|
H7 |
C4 |
H12 |
108.603 |
|
H7 |
C4 |
H13 |
108.603 |
|
H8 |
C1 |
H9 |
109.685 |
|
H10 |
C3 |
H11 |
107.926 |
|
H12 |
C4 |
H13 |
108.477 |
|
H14 |
C5 |
H15 |
107.477 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.