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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3502 |
-0.2791 |
0.0000 |
|
1.1976 |
0.6830 |
0.0000 |
| Cl2 |
-2.6909 |
0.9422 |
0.0000 |
|
2.8503 |
-0.0636 |
0.0000 |
| C3 |
0.0000 |
0.4149 |
0.0000 |
|
0.1283 |
-0.3946 |
0.0000 |
| C4 |
3.2541 |
-1.3024 |
0.0000 |
|
-3.4974 |
0.2319 |
0.0000 |
| C5 |
2.3088 |
-0.1167 |
0.0000 |
|
-2.2317 |
-0.6032 |
0.0000 |
| O6 |
0.9745 |
-0.6073 |
0.0000 |
|
-1.1146 |
0.2761 |
0.0000 |
| H7 |
4.2941 |
-0.9654 |
0.0000 |
|
-4.3821 |
-0.4102 |
0.0000 |
| H8 |
-1.4748 |
-0.8938 |
0.8887 |
|
1.1260 |
1.3061 |
0.8887 |
| H9 |
-1.4748 |
-0.8938 |
-0.8887 |
|
1.1260 |
1.3061 |
-0.8887 |
| H10 |
0.0983 |
1.0550 |
-0.8883 |
|
0.2328 |
-1.0337 |
-0.8883 |
| H11 |
0.0983 |
1.0550 |
0.8883 |
|
0.2328 |
-1.0337 |
0.8883 |
| H12 |
3.0922 |
-1.9222 |
-0.8847 |
|
-3.5351 |
0.8715 |
-0.8847 |
| H13 |
3.0922 |
-1.9222 |
0.8847 |
|
-3.5351 |
0.8715 |
0.8847 |
| H14 |
2.4732 |
0.5144 |
0.8864 |
|
-2.1928 |
-1.2541 |
0.8864 |
| H15 |
2.4732 |
0.5144 |
-0.8864 |
|
-2.1928 |
-1.2541 |
-0.8864 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8135 |
1.5181 |
4.7167 |
3.6626 |
2.3478 |
5.6859 |
1.0878 |
1.0878 |
2.1603 |
2.1603 |
4.8184 |
4.8184 |
4.0041 |
4.0041 |
| Cl2 |
1.8135 |
| 2.7420 |
6.3546 |
5.1105 |
3.9794 |
7.2408 |
2.3747 |
2.3747 |
2.9294 |
2.9294 |
6.5139 |
6.5139 |
5.2570 |
5.2570 |
| C3 |
1.5181 |
2.7420 |
| 3.6795 |
2.3692 |
1.4124 |
4.5105 |
2.1628 |
2.1628 |
1.0993 |
1.0993 |
3.9758 |
3.9758 |
2.6291 |
2.6291 |
| C4 |
4.7167 |
6.3546 |
3.6795 |
|
1.5164 |
2.3832 |
1.0932 |
4.8290 |
4.8290 |
4.0380 |
4.0380 |
1.0923 |
1.0923 |
2.1670 |
2.1670 |
| C5 |
3.6626 |
5.1105 |
2.3692 |
1.5164 |
|
1.4216 |
2.1591 |
3.9635 |
3.9635 |
2.6548 |
2.6548 |
2.1579 |
2.1579 |
1.1004 |
1.1004 |
| O6 |
2.3478 |
3.9794 |
1.4124 |
2.3832 |
1.4216 |
| 3.3388 |
2.6213 |
2.6213 |
2.0785 |
2.0785 |
2.6450 |
2.6450 |
2.0712 |
2.0712 |
| H7 |
5.6859 |
7.2408 |
4.5105 |
1.0932 |
2.1591 |
3.3388 |
| 5.8374 |
5.8374 |
4.7408 |
4.7408 |
1.7728 |
1.7728 |
2.5082 |
2.5082 |
| H8 |
1.0878 |
2.3747 |
2.1628 |
4.8290 |
3.9635 |
2.6213 |
5.8374 |
| 1.7775 |
3.0709 |
2.5045 |
5.0060 |
4.6814 |
4.1916 |
4.5520 |
| H9 |
1.0878 |
2.3747 |
2.1628 |
4.8290 |
3.9635 |
2.6213 |
5.8374 |
1.7775 |
| 2.5045 |
3.0709 |
4.6814 |
5.0060 |
4.5520 |
4.1916 |
| H10 |
2.1603 |
2.9294 |
1.0993 |
4.0380 |
2.6548 |
2.0785 |
4.7408 |
3.0709 |
2.5045 |
| 1.7765 |
4.2222 |
4.5794 |
3.0135 |
2.4356 |
| H11 |
2.1603 |
2.9294 |
1.0993 |
4.0380 |
2.6548 |
2.0785 |
4.7408 |
2.5045 |
3.0709 |
1.7765 |
| 4.5794 |
4.2222 |
2.4356 |
3.0135 |
| H12 |
4.8184 |
6.5139 |
3.9758 |
1.0923 |
2.1579 |
2.6450 |
1.7728 |
5.0060 |
4.6814 |
4.2222 |
4.5794 |
| 1.7694 |
3.0752 |
2.5140 |
| H13 |
4.8184 |
6.5139 |
3.9758 |
1.0923 |
2.1579 |
2.6450 |
1.7728 |
4.6814 |
5.0060 |
4.5794 |
4.2222 |
1.7694 |
| 2.5140 |
3.0752 |
| H14 |
4.0041 |
5.2570 |
2.6291 |
2.1670 |
1.1004 |
2.0712 |
2.5082 |
4.1916 |
4.5520 |
3.0135 |
2.4356 |
3.0752 |
2.5140 |
| 1.7728 |
| H15 |
4.0041 |
5.2570 |
2.6291 |
2.1670 |
1.1004 |
2.0712 |
2.5082 |
4.5520 |
4.1916 |
2.4356 |
3.0135 |
2.5140 |
3.0752 |
1.7728 |
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Maximum atom distance is 7.2408Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
106.425 |
|
Cl2 |
C1 |
C3 |
110.464 |
|
C3 |
O6 |
C5 |
113.440 |
|
C4 |
C5 |
O6 |
108.376 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.228 |
|
C1 |
C3 |
H11 |
110.228 |
|
Cl2 |
C1 |
H8 |
107.209 |
|
Cl2 |
C1 |
H9 |
107.209 |
|
C3 |
C1 |
H8 |
111.114 |
|
C3 |
C1 |
H9 |
111.114 |
|
C4 |
C5 |
H14 |
110.810 |
|
C4 |
C5 |
H15 |
110.810 |
|
C5 |
C4 |
H7 |
110.611 |
|
C5 |
C4 |
H12 |
110.566 |
|
C5 |
C4 |
H13 |
110.566 |
|
O6 |
C3 |
H10 |
111.085 |
|
O6 |
C3 |
H11 |
111.085 |
|
O6 |
C5 |
H14 |
109.762 |
|
O6 |
C5 |
H15 |
109.762 |
|
H7 |
C4 |
H12 |
108.420 |
|
H7 |
C4 |
H13 |
108.420 |
|
H8 |
C1 |
H9 |
109.578 |
|
H10 |
C3 |
H11 |
107.811 |
|
H12 |
C4 |
H13 |
108.177 |
|
H14 |
C5 |
H15 |
107.316 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.