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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
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-1.3537 |
-0.2831 |
0.0000 |
| Cl2 |
-2.6921 |
0.9369 |
0.0000 |
| C3 |
0.0000 |
0.4134 |
0.0000 |
| C4 |
3.2601 |
-1.2939 |
0.0000 |
| C5 |
2.3066 |
-0.1107 |
0.0000 |
| O6 |
0.9754 |
-0.6077 |
0.0000 |
| H7 |
4.2989 |
-0.9462 |
0.0000 |
| H8 |
-1.4746 |
-0.9022 |
0.8902 |
| H9 |
-1.4746 |
-0.9022 |
-0.8902 |
| H10 |
0.0948 |
1.0570 |
-0.8895 |
| H11 |
0.0948 |
1.0570 |
0.8895 |
| H12 |
3.1009 |
-1.9150 |
-0.8874 |
| H13 |
3.1009 |
-1.9150 |
0.8874 |
| H14 |
2.4716 |
0.5233 |
0.8877 |
| H15 |
2.4716 |
0.5233 |
-0.8877 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8111 |
1.5223 |
4.7231 |
3.6643 |
2.3516 |
5.6913 |
1.0910 |
1.0910 |
2.1645 |
2.1645 |
4.8264 |
4.8264 |
4.0089 |
4.0089 |
| Cl2 |
1.8111 |
| 2.7426 |
6.3565 |
5.1073 |
3.9796 |
7.2402 |
2.3785 |
2.3785 |
2.9279 |
2.9279 |
6.5177 |
6.5177 |
5.2558 |
5.2558 |
| C3 |
1.5223 |
2.7426 |
| 3.6800 |
2.3654 |
1.4121 |
4.5088 |
2.1673 |
2.1673 |
1.1020 |
1.1020 |
3.9780 |
3.9780 |
2.6285 |
2.6285 |
| C4 |
4.7231 |
6.3565 |
3.6800 |
|
1.5195 |
2.3854 |
1.0955 |
4.8335 |
4.8335 |
4.0419 |
4.0419 |
1.0947 |
1.0947 |
2.1706 |
2.1706 |
| C5 |
3.6643 |
5.1073 |
2.3654 |
1.5195 |
|
1.4209 |
2.1604 |
3.9644 |
3.9644 |
2.6546 |
2.6546 |
2.1619 |
2.1619 |
1.1032 |
1.1032 |
| O6 |
2.3516 |
3.9796 |
1.4121 |
2.3854 |
1.4209 |
| 3.3407 |
2.6233 |
2.6233 |
2.0828 |
2.0828 |
2.6484 |
2.6484 |
2.0750 |
2.0750 |
| H7 |
5.6913 |
7.2402 |
4.5088 |
1.0955 |
2.1604 |
3.3407 |
| 5.8419 |
5.8419 |
4.7412 |
4.7412 |
1.7780 |
1.7780 |
2.5072 |
2.5072 |
| H8 |
1.0910 |
2.3785 |
2.1673 |
4.8335 |
3.9644 |
2.6233 |
5.8419 |
| 1.7804 |
3.0771 |
2.5102 |
5.0121 |
4.6862 |
4.1957 |
4.5569 |
| H9 |
1.0910 |
2.3785 |
2.1673 |
4.8335 |
3.9644 |
2.6233 |
5.8419 |
1.7804 |
| 2.5102 |
3.0771 |
4.6862 |
5.0121 |
4.5569 |
4.1957 |
| H10 |
2.1645 |
2.9279 |
1.1020 |
4.0419 |
2.6546 |
2.0828 |
4.7412 |
3.0771 |
2.5102 |
| 1.7790 |
4.2273 |
4.5855 |
3.0154 |
2.4360 |
| H11 |
2.1645 |
2.9279 |
1.1020 |
4.0419 |
2.6546 |
2.0828 |
4.7412 |
2.5102 |
3.0771 |
1.7790 |
| 4.5855 |
4.2273 |
2.4360 |
3.0154 |
| H12 |
4.8264 |
6.5177 |
3.9780 |
1.0947 |
2.1619 |
2.6484 |
1.7780 |
5.0121 |
4.6862 |
4.2273 |
4.5855 |
| 1.7747 |
3.0809 |
2.5181 |
| H13 |
4.8264 |
6.5177 |
3.9780 |
1.0947 |
2.1619 |
2.6484 |
1.7780 |
4.6862 |
5.0121 |
4.5855 |
4.2273 |
1.7747 |
| 2.5181 |
3.0809 |
| H14 |
4.0089 |
5.2558 |
2.6285 |
2.1706 |
1.1032 |
2.0750 |
2.5072 |
4.1957 |
4.5569 |
3.0154 |
2.4360 |
3.0809 |
2.5181 |
| 1.7753 |
| H15 |
4.0089 |
5.2558 |
2.6285 |
2.1706 |
1.1032 |
2.0750 |
2.5072 |
4.5569 |
4.1957 |
2.4360 |
3.0154 |
2.5181 |
3.0809 |
1.7753 |
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Maximum atom distance is 7.2402Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
106.465 |
|
Cl2 |
C1 |
C3 |
110.425 |
|
C3 |
O6 |
C5 |
113.216 |
|
C4 |
C5 |
O6 |
108.388 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.101 |
|
C1 |
C3 |
H11 |
110.101 |
|
Cl2 |
C1 |
H8 |
107.478 |
|
Cl2 |
C1 |
H9 |
107.478 |
|
C3 |
C1 |
H8 |
110.986 |
|
C3 |
C1 |
H9 |
110.986 |
|
C4 |
C5 |
H14 |
110.708 |
|
C4 |
C5 |
H15 |
110.708 |
|
C5 |
C4 |
H7 |
110.355 |
|
C5 |
C4 |
H12 |
110.519 |
|
C5 |
C4 |
H13 |
110.519 |
|
O6 |
C3 |
H10 |
111.281 |
|
O6 |
C3 |
H11 |
111.281 |
|
O6 |
C5 |
H14 |
109.946 |
|
O6 |
C5 |
H15 |
109.946 |
|
H7 |
C4 |
H12 |
108.538 |
|
H7 |
C4 |
H13 |
108.538 |
|
H8 |
C1 |
H9 |
109.359 |
|
H10 |
C3 |
H11 |
107.632 |
|
H12 |
C4 |
H13 |
108.304 |
|
H14 |
C5 |
H15 |
107.145 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.