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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/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2745 |
-1.2850 |
0.0000 |
|
-0.3375 |
1.7781 |
0.0000 |
| Cl2 |
1.2076 |
-3.1807 |
0.0000 |
|
-1.9379 |
2.7964 |
0.0000 |
| C3 |
-0.1539 |
-0.7277 |
0.0000 |
|
-0.6870 |
0.2852 |
0.0000 |
| C4 |
-0.9445 |
2.9621 |
0.0000 |
|
1.9066 |
-2.4557 |
0.0000 |
| C5 |
-1.2749 |
1.4639 |
0.0000 |
|
0.4847 |
-1.8797 |
0.0000 |
| O6 |
0.0000 |
0.7277 |
0.0000 |
|
0.5998 |
-0.4121 |
0.0000 |
| H7 |
-1.8686 |
3.5555 |
0.0000 |
|
1.8725 |
-3.5534 |
0.0000 |
| H8 |
1.8227 |
-1.0019 |
0.8990 |
|
0.2063 |
2.0697 |
0.8990 |
| H9 |
1.8227 |
-1.0019 |
-0.8990 |
|
0.2063 |
2.0697 |
-0.8990 |
| H10 |
-0.7007 |
-1.0617 |
-0.8959 |
|
-1.2719 |
0.0237 |
-0.8959 |
| H11 |
-0.7007 |
-1.0617 |
0.8959 |
|
-1.2719 |
0.0237 |
0.8959 |
| H12 |
-0.3595 |
3.2248 |
-0.8891 |
|
2.4544 |
-2.1224 |
-0.8891 |
| H13 |
-0.3595 |
3.2248 |
0.8891 |
|
2.4544 |
-2.1224 |
0.8891 |
| H14 |
-1.8572 |
1.1838 |
0.8948 |
|
-0.0759 |
-2.2011 |
0.8948 |
| H15 |
-1.8572 |
1.1838 |
-0.8948 |
|
-0.0759 |
-2.2011 |
-0.8948 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8969 |
1.5333 |
4.7918 |
3.7491 |
2.3823 |
5.7714 |
1.0904 |
1.0904 |
2.1804 |
2.1804 |
4.8784 |
4.8784 |
4.0869 |
4.0869 |
| Cl2 |
1.8969 |
| 2.8055 |
6.5088 |
5.2664 |
4.0907 |
7.4054 |
2.4360 |
2.4360 |
2.9890 |
2.9890 |
6.6541 |
6.6541 |
5.4076 |
5.4076 |
| C3 |
1.5333 |
2.8055 |
| 3.7735 |
2.4616 |
1.4636 |
4.6137 |
2.1888 |
2.1888 |
1.1015 |
1.1015 |
4.0565 |
4.0565 |
2.7121 |
2.7121 |
| C4 |
4.7918 |
6.5088 |
3.7735 |
|
1.5341 |
2.4258 |
1.0983 |
4.9171 |
4.9171 |
4.1295 |
4.1295 |
1.0962 |
1.0962 |
2.1899 |
2.1899 |
| C5 |
3.7491 |
5.2664 |
2.4616 |
1.5341 |
|
1.4722 |
2.1742 |
4.0600 |
4.0600 |
2.7407 |
2.7407 |
2.1746 |
2.1746 |
1.1037 |
1.1037 |
| O6 |
2.3823 |
4.0907 |
1.4636 |
2.4258 |
1.4722 |
| 3.3894 |
2.6687 |
2.6687 |
2.1203 |
2.1203 |
2.6749 |
2.6749 |
2.1113 |
2.1113 |
| H7 |
5.7714 |
7.4054 |
4.6137 |
1.0983 |
2.1742 |
3.3894 |
| 5.9333 |
5.9333 |
4.8462 |
4.8462 |
1.7824 |
1.7824 |
2.5349 |
2.5349 |
| H8 |
1.0904 |
2.4360 |
2.1888 |
4.9171 |
4.0600 |
2.6687 |
5.9333 |
| 1.7980 |
3.0973 |
2.5242 |
5.0818 |
4.7568 |
4.2801 |
4.6407 |
| H9 |
1.0904 |
2.4360 |
2.1888 |
4.9171 |
4.0600 |
2.6687 |
5.9333 |
1.7980 |
| 2.5242 |
3.0973 |
4.7568 |
5.0818 |
4.6407 |
4.2801 |
| H10 |
2.1804 |
2.9890 |
1.1015 |
4.1295 |
2.7407 |
2.1203 |
4.8462 |
3.0973 |
2.5242 |
| 1.7919 |
4.3001 |
4.6559 |
3.0962 |
2.5258 |
| H11 |
2.1804 |
2.9890 |
1.1015 |
4.1295 |
2.7407 |
2.1203 |
4.8462 |
2.5242 |
3.0973 |
1.7919 |
| 4.6559 |
4.3001 |
2.5258 |
3.0962 |
| H12 |
4.8784 |
6.6541 |
4.0565 |
1.0962 |
2.1746 |
2.6749 |
1.7824 |
5.0818 |
4.7568 |
4.3001 |
4.6559 |
| 1.7781 |
3.0969 |
2.5315 |
| H13 |
4.8784 |
6.6541 |
4.0565 |
1.0962 |
2.1746 |
2.6749 |
1.7824 |
4.7568 |
5.0818 |
4.6559 |
4.3001 |
1.7781 |
| 2.5315 |
3.0969 |
| H14 |
4.0869 |
5.4076 |
2.7121 |
2.1899 |
1.1037 |
2.1113 |
2.5349 |
4.2801 |
4.6407 |
3.0962 |
2.5258 |
3.0969 |
2.5315 |
| 1.7895 |
| H15 |
4.0869 |
5.4076 |
2.7121 |
2.1899 |
1.1037 |
2.1113 |
2.5349 |
4.6407 |
4.2801 |
2.5258 |
3.0962 |
2.5315 |
3.0969 |
1.7895 |
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Maximum atom distance is 7.4054Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
105.274 |
|
Cl2 |
C1 |
C3 |
109.290 |
|
C3 |
O6 |
C5 |
113.967 |
|
C4 |
C5 |
O6 |
107.569 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.623 |
|
C1 |
C3 |
H11 |
110.623 |
|
Cl2 |
C1 |
H8 |
106.096 |
|
Cl2 |
C1 |
H9 |
106.096 |
|
C3 |
C1 |
H8 |
111.965 |
|
C3 |
C1 |
H9 |
111.965 |
|
C4 |
C5 |
H14 |
111.190 |
|
C4 |
C5 |
H15 |
111.190 |
|
C5 |
C4 |
H7 |
110.271 |
|
C5 |
C4 |
H12 |
110.426 |
|
C5 |
C4 |
H13 |
110.426 |
|
O6 |
C3 |
H10 |
110.719 |
|
O6 |
C3 |
H11 |
110.719 |
|
O6 |
C5 |
H14 |
109.267 |
|
O6 |
C5 |
H15 |
109.267 |
|
H7 |
C4 |
H12 |
108.631 |
|
H7 |
C4 |
H13 |
108.631 |
|
H8 |
C1 |
H9 |
111.071 |
|
H10 |
C3 |
H11 |
108.861 |
|
H12 |
C4 |
H13 |
108.398 |
|
H14 |
C5 |
H15 |
108.327 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.