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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
B97D3/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3477 |
-0.2949 |
0.0000 |
|
1.1986 |
0.6831 |
0.0000 |
| Cl2 |
-2.7191 |
1.0377 |
0.0000 |
|
2.9048 |
-0.1801 |
0.0000 |
| C3 |
0.0000 |
0.4199 |
0.0000 |
|
0.1251 |
-0.4008 |
0.0000 |
| C4 |
3.2718 |
-1.3842 |
0.0000 |
|
-3.5357 |
0.3461 |
0.0000 |
| C5 |
2.3569 |
-0.1549 |
0.0000 |
|
-2.2960 |
-0.5546 |
0.0000 |
| O6 |
0.9766 |
-0.6721 |
0.0000 |
|
-1.1326 |
0.3505 |
0.0000 |
| H7 |
4.3271 |
-1.0756 |
0.0000 |
|
-4.4510 |
-0.2630 |
0.0000 |
| H8 |
-1.4994 |
-0.8860 |
0.9050 |
|
1.1672 |
1.2926 |
0.9050 |
| H9 |
-1.4994 |
-0.8860 |
-0.9050 |
|
1.1672 |
1.2926 |
-0.9050 |
| H10 |
0.0928 |
1.0565 |
-0.8970 |
|
0.2263 |
-1.0361 |
-0.8970 |
| H11 |
0.0928 |
1.0565 |
0.8970 |
|
0.2263 |
-1.0361 |
0.8970 |
| H12 |
3.0711 |
-1.9916 |
-0.8924 |
|
-3.5251 |
0.9858 |
-0.8924 |
| H13 |
3.0711 |
-1.9916 |
0.8924 |
|
-3.5251 |
0.9858 |
0.8924 |
| H14 |
2.5347 |
0.4691 |
0.8955 |
|
-2.2797 |
-1.2032 |
0.8955 |
| H15 |
2.5347 |
0.4691 |
-0.8955 |
|
-2.2797 |
-1.2032 |
-0.8955 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.9121 |
1.5255 |
4.7463 |
3.7073 |
2.3548 |
5.7283 |
1.0915 |
1.0915 |
2.1693 |
2.1693 |
4.8168 |
4.8168 |
4.0570 |
4.0570 |
| Cl2 |
1.9121 |
| 2.7884 |
6.4620 |
5.2142 |
4.0721 |
7.3563 |
2.4510 |
2.4510 |
2.9516 |
2.9516 |
6.5954 |
6.5954 |
5.3598 |
5.3598 |
| C3 |
1.5255 |
2.7884 |
| 3.7362 |
2.4260 |
1.4650 |
4.5782 |
2.1846 |
2.1846 |
1.1038 |
1.1038 |
4.0054 |
4.0054 |
2.6887 |
2.6887 |
| C4 |
4.7463 |
6.4620 |
3.7362 |
|
1.5324 |
2.4031 |
1.0994 |
4.8818 |
4.8818 |
4.1070 |
4.1070 |
1.0980 |
1.0980 |
2.1863 |
2.1863 |
| C5 |
3.7073 |
5.2142 |
2.4260 |
1.5324 |
|
1.4740 |
2.1747 |
4.0280 |
4.0280 |
2.7199 |
2.7199 |
2.1633 |
2.1633 |
1.1058 |
1.1058 |
| O6 |
2.3548 |
4.0721 |
1.4650 |
2.4031 |
1.4740 |
| 3.3746 |
2.6449 |
2.6449 |
2.1387 |
2.1387 |
2.6313 |
2.6313 |
2.1288 |
2.1288 |
| H7 |
5.7283 |
7.3563 |
4.5782 |
1.0994 |
2.1747 |
3.3746 |
| 5.8994 |
5.8994 |
4.8248 |
4.8248 |
1.7925 |
1.7925 |
2.5299 |
2.5299 |
| H8 |
1.0915 |
2.4510 |
2.1846 |
4.8818 |
4.0280 |
2.6449 |
5.8994 |
| 1.8100 |
3.0912 |
2.5116 |
5.0341 |
4.7023 |
4.2556 |
4.6208 |
| H9 |
1.0915 |
2.4510 |
2.1846 |
4.8818 |
4.0280 |
2.6449 |
5.8994 |
1.8100 |
| 2.5116 |
3.0912 |
4.7023 |
5.0341 |
4.6208 |
4.2556 |
| H10 |
2.1693 |
2.9516 |
1.1038 |
4.1070 |
2.7199 |
2.1387 |
4.8248 |
3.0912 |
2.5116 |
| 1.7940 |
4.2615 |
4.6220 |
3.0856 |
2.5115 |
| H11 |
2.1693 |
2.9516 |
1.1038 |
4.1070 |
2.7199 |
2.1387 |
4.8248 |
2.5116 |
3.0912 |
1.7940 |
| 4.6220 |
4.2615 |
2.5115 |
3.0856 |
| H12 |
4.8168 |
6.5954 |
4.0054 |
1.0980 |
2.1633 |
2.6313 |
1.7925 |
5.0341 |
4.7023 |
4.2615 |
4.6220 |
| 1.7849 |
3.0886 |
2.5184 |
| H13 |
4.8168 |
6.5954 |
4.0054 |
1.0980 |
2.1633 |
2.6313 |
1.7925 |
4.7023 |
5.0341 |
4.6220 |
4.2615 |
1.7849 |
| 2.5184 |
3.0886 |
| H14 |
4.0570 |
5.3598 |
2.6887 |
2.1863 |
1.1058 |
2.1288 |
2.5299 |
4.2556 |
4.6208 |
3.0856 |
2.5115 |
3.0886 |
2.5184 |
| 1.7910 |
| H15 |
4.0570 |
5.3598 |
2.6887 |
2.1863 |
1.1058 |
2.1288 |
2.5299 |
4.6208 |
4.2556 |
2.5115 |
3.0856 |
2.5184 |
3.0886 |
1.7910 |
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Maximum atom distance is 7.3563Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
105.659 |
|
Cl2 |
C1 |
C3 |
110.016 |
|
C3 |
O6 |
C5 |
113.581 |
|
C4 |
C5 |
O6 |
107.486 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
109.530 |
|
C1 |
C3 |
H11 |
109.530 |
|
Cl2 |
C1 |
H8 |
108.275 |
|
Cl2 |
C1 |
H9 |
108.275 |
|
C3 |
C1 |
H8 |
110.217 |
|
C3 |
C1 |
H9 |
110.217 |
|
C4 |
C5 |
H14 |
110.297 |
|
C4 |
C5 |
H15 |
110.297 |
|
C5 |
C4 |
H7 |
110.562 |
|
C5 |
C4 |
H12 |
109.840 |
|
C5 |
C4 |
H13 |
109.840 |
|
O6 |
C3 |
H10 |
112.266 |
|
O6 |
C3 |
H11 |
112.266 |
|
O6 |
C5 |
H14 |
110.860 |
|
O6 |
C5 |
H15 |
110.860 |
|
H7 |
C4 |
H12 |
108.993 |
|
H7 |
C4 |
H13 |
108.993 |
|
H8 |
C1 |
H9 |
109.794 |
|
H10 |
C3 |
H11 |
107.560 |
|
H12 |
C4 |
H13 |
108.574 |
|
H14 |
C5 |
H15 |
107.067 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.