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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
MP2/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3610 |
-0.2507 |
0.0000 |
|
1.2192 |
0.6547 |
0.0000 |
| Cl2 |
-2.6446 |
0.9928 |
0.0000 |
|
2.8215 |
-0.1370 |
0.0000 |
| C3 |
0.0000 |
0.4112 |
0.0000 |
|
0.1257 |
-0.3915 |
0.0000 |
| C4 |
3.2124 |
-1.3583 |
0.0000 |
|
-3.4739 |
0.3116 |
0.0000 |
| C5 |
2.2899 |
-0.1600 |
0.0000 |
|
-2.2292 |
-0.5475 |
0.0000 |
| O6 |
0.9510 |
-0.6324 |
0.0000 |
|
-1.0988 |
0.3115 |
0.0000 |
| H7 |
4.2520 |
-1.0300 |
0.0000 |
|
-4.3634 |
-0.3187 |
0.0000 |
| H8 |
-1.4864 |
-0.8624 |
0.8893 |
|
1.1517 |
1.2754 |
0.8893 |
| H9 |
-1.4864 |
-0.8624 |
-0.8893 |
|
1.1517 |
1.2754 |
-0.8893 |
| H10 |
0.1077 |
1.0467 |
-0.8882 |
|
0.2173 |
-1.0295 |
-0.8882 |
| H11 |
0.1077 |
1.0467 |
0.8882 |
|
0.2173 |
-1.0295 |
0.8882 |
| H12 |
3.0377 |
-1.9684 |
-0.8849 |
|
-3.4939 |
0.9459 |
-0.8849 |
| H13 |
3.0377 |
-1.9684 |
0.8849 |
|
-3.4939 |
0.9459 |
0.8849 |
| H14 |
2.4663 |
0.4636 |
0.8865 |
|
-2.2066 |
-1.1952 |
0.8865 |
| H15 |
2.4663 |
0.4636 |
-0.8865 |
|
-2.2066 |
-1.1952 |
-0.8865 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7872 |
1.5134 |
4.7056 |
3.6520 |
2.3432 |
5.6668 |
1.0866 |
1.0866 |
2.1516 |
2.1516 |
4.8043 |
4.8043 |
3.9930 |
3.9930 |
| Cl2 |
1.7872 |
| 2.7078 |
6.3113 |
5.0674 |
3.9459 |
7.1872 |
2.3610 |
2.3610 |
2.8927 |
2.8927 |
6.4684 |
6.4684 |
5.2142 |
5.2142 |
| C3 |
1.5134 |
2.7078 |
| 3.6675 |
2.3600 |
1.4119 |
4.4896 |
2.1499 |
2.1499 |
1.0975 |
1.0975 |
3.9589 |
3.9589 |
2.6213 |
2.6213 |
| C4 |
4.7056 |
6.3113 |
3.6675 |
|
1.5123 |
2.3751 |
1.0902 |
4.8079 |
4.8079 |
4.0264 |
4.0264 |
1.0889 |
1.0889 |
2.1592 |
2.1592 |
| C5 |
3.6520 |
5.0674 |
2.3600 |
1.5123 |
|
1.4198 |
2.1464 |
3.9426 |
3.9426 |
2.6470 |
2.6470 |
2.1477 |
2.1477 |
1.0981 |
1.0981 |
| O6 |
2.3432 |
3.9459 |
1.4119 |
2.3751 |
1.4198 |
| 3.3249 |
2.6047 |
2.6047 |
2.0783 |
2.0783 |
2.6310 |
2.6310 |
2.0696 |
2.0696 |
| H7 |
5.6668 |
7.1872 |
4.4896 |
1.0902 |
2.1464 |
3.3249 |
| 5.8093 |
5.8093 |
4.7198 |
4.7198 |
1.7715 |
1.7715 |
2.4911 |
2.4911 |
| H8 |
1.0866 |
2.3610 |
2.1499 |
4.8079 |
3.9426 |
2.6047 |
5.8093 |
| 1.7787 |
3.0570 |
2.4871 |
4.9838 |
4.6573 |
4.1691 |
4.5316 |
| H9 |
1.0866 |
2.3610 |
2.1499 |
4.8079 |
3.9426 |
2.6047 |
5.8093 |
1.7787 |
| 2.4871 |
3.0570 |
4.6573 |
4.9838 |
4.5316 |
4.1691 |
| H10 |
2.1516 |
2.8927 |
1.0975 |
4.0264 |
2.6470 |
2.0783 |
4.7198 |
3.0570 |
2.4871 |
| 1.7764 |
4.2042 |
4.5628 |
3.0087 |
2.4296 |
| H11 |
2.1516 |
2.8927 |
1.0975 |
4.0264 |
2.6470 |
2.0783 |
4.7198 |
2.4871 |
3.0570 |
1.7764 |
| 4.5628 |
4.2042 |
2.4296 |
3.0087 |
| H12 |
4.8043 |
6.4684 |
3.9589 |
1.0889 |
2.1477 |
2.6310 |
1.7715 |
4.9838 |
4.6573 |
4.2042 |
4.5628 |
| 1.7698 |
3.0625 |
2.4983 |
| H13 |
4.8043 |
6.4684 |
3.9589 |
1.0889 |
2.1477 |
2.6310 |
1.7715 |
4.6573 |
4.9838 |
4.5628 |
4.2042 |
1.7698 |
| 2.4983 |
3.0625 |
| H14 |
3.9930 |
5.2142 |
2.6213 |
2.1592 |
1.0981 |
2.0696 |
2.4911 |
4.1691 |
4.5316 |
3.0087 |
2.4296 |
3.0625 |
2.4983 |
| 1.7730 |
| H15 |
3.9930 |
5.2142 |
2.6213 |
2.1592 |
1.0981 |
2.0696 |
2.4911 |
4.5316 |
4.1691 |
2.4296 |
3.0087 |
2.4983 |
3.0625 |
1.7730 |
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Maximum atom distance is 7.1872Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
106.406 |
|
Cl2 |
C1 |
C3 |
109.974 |
|
C3 |
O6 |
C5 |
112.908 |
|
C4 |
C5 |
O6 |
108.157 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
109.972 |
|
C1 |
C3 |
H11 |
109.972 |
|
Cl2 |
C1 |
H8 |
107.984 |
|
Cl2 |
C1 |
H9 |
107.984 |
|
C3 |
C1 |
H8 |
110.487 |
|
C3 |
C1 |
H9 |
110.487 |
|
C4 |
C5 |
H14 |
110.609 |
|
C4 |
C5 |
H15 |
110.609 |
|
C5 |
C4 |
H7 |
110.066 |
|
C5 |
C4 |
H12 |
110.246 |
|
C5 |
C4 |
H13 |
110.246 |
|
O6 |
C3 |
H10 |
111.216 |
|
O6 |
C3 |
H11 |
111.216 |
|
O6 |
C5 |
H14 |
109.904 |
|
O6 |
C5 |
H15 |
109.904 |
|
H7 |
C4 |
H12 |
108.767 |
|
H7 |
C4 |
H13 |
108.767 |
|
H8 |
C1 |
H9 |
109.856 |
|
H10 |
C3 |
H11 |
108.064 |
|
H12 |
C4 |
H13 |
108.706 |
|
H14 |
C5 |
H15 |
107.661 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.