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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
MP2/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3499 |
-0.2671 |
0.0000 |
|
1.2002 |
0.6731 |
0.0000 |
| Cl2 |
-2.6493 |
0.9621 |
0.0000 |
|
2.8171 |
-0.0918 |
0.0000 |
| C3 |
0.0000 |
0.4150 |
0.0000 |
|
0.1289 |
-0.3945 |
0.0000 |
| C4 |
3.2164 |
-1.3202 |
0.0000 |
|
-3.4674 |
0.2560 |
0.0000 |
| C5 |
2.2843 |
-0.1301 |
0.0000 |
|
-2.2117 |
-0.5857 |
0.0000 |
| O6 |
0.9528 |
-0.6290 |
0.0000 |
|
-1.1010 |
0.3020 |
0.0000 |
| H7 |
4.2572 |
-0.9847 |
0.0000 |
|
-4.3525 |
-0.3861 |
0.0000 |
| H8 |
-1.4728 |
-0.8816 |
0.8911 |
|
1.1262 |
1.2954 |
0.8911 |
| H9 |
-1.4728 |
-0.8816 |
-0.8911 |
|
1.1262 |
1.2954 |
-0.8911 |
| H10 |
0.1032 |
1.0539 |
-0.8900 |
|
0.2291 |
-1.0338 |
-0.8900 |
| H11 |
0.1032 |
1.0539 |
0.8900 |
|
0.2291 |
-1.0338 |
0.8900 |
| H12 |
3.0449 |
-1.9341 |
-0.8866 |
|
-3.4950 |
0.8928 |
-0.8866 |
| H13 |
3.0449 |
-1.9341 |
0.8866 |
|
-3.4950 |
0.8928 |
0.8866 |
| H14 |
2.4515 |
0.4992 |
0.8878 |
|
-2.1753 |
-1.2359 |
0.8878 |
| H15 |
2.4515 |
0.4992 |
-0.8878 |
|
-2.1753 |
-1.2359 |
-0.8878 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7887 |
1.5124 |
4.6862 |
3.6367 |
2.3309 |
5.6528 |
1.0894 |
1.0894 |
2.1560 |
2.1560 |
4.7832 |
4.7832 |
3.9782 |
3.9782 |
| Cl2 |
1.7887 |
| 2.7052 |
6.2941 |
5.0530 |
3.9378 |
7.1756 |
2.3616 |
2.3616 |
2.8943 |
2.8943 |
6.4496 |
6.4496 |
5.1981 |
5.1981 |
| C3 |
1.5124 |
2.7052 |
| 3.6546 |
2.3484 |
1.4134 |
4.4814 |
2.1551 |
2.1551 |
1.1004 |
1.1004 |
3.9466 |
3.9466 |
2.6087 |
2.6087 |
| C4 |
4.6862 |
6.2941 |
3.6546 |
|
1.5117 |
2.3668 |
1.0935 |
4.7933 |
4.7933 |
4.0150 |
4.0150 |
1.0919 |
1.0919 |
2.1642 |
2.1642 |
| C5 |
3.6367 |
5.0530 |
2.3484 |
1.5117 |
|
1.4218 |
2.1501 |
3.9338 |
3.9338 |
2.6364 |
2.6364 |
2.1492 |
2.1492 |
1.1010 |
1.1010 |
| O6 |
2.3309 |
3.9378 |
1.4134 |
2.3668 |
1.4218 |
| 3.3235 |
2.5965 |
2.5965 |
2.0846 |
2.0846 |
2.6204 |
2.6204 |
2.0754 |
2.0754 |
| H7 |
5.6528 |
7.1756 |
4.4814 |
1.0935 |
2.1501 |
3.3235 |
| 5.7998 |
5.7998 |
4.7120 |
4.7120 |
1.7768 |
1.7768 |
2.5001 |
2.5001 |
| H8 |
1.0894 |
2.3616 |
2.1551 |
4.7933 |
3.9338 |
2.5965 |
5.7998 |
| 1.7822 |
3.0663 |
2.4960 |
4.9677 |
4.6387 |
4.1602 |
4.5246 |
| H9 |
1.0894 |
2.3616 |
2.1551 |
4.7933 |
3.9338 |
2.5965 |
5.7998 |
1.7822 |
| 2.4960 |
3.0663 |
4.6387 |
4.9677 |
4.5246 |
4.1602 |
| H10 |
2.1560 |
2.8943 |
1.1004 |
4.0150 |
2.6364 |
2.0846 |
4.7120 |
3.0663 |
2.4960 |
| 1.7799 |
4.1930 |
4.5538 |
2.9971 |
2.4129 |
| H11 |
2.1560 |
2.8943 |
1.1004 |
4.0150 |
2.6364 |
2.0846 |
4.7120 |
2.4960 |
3.0663 |
1.7799 |
| 4.5538 |
4.1930 |
2.4129 |
2.9971 |
| H12 |
4.7832 |
6.4496 |
3.9466 |
1.0919 |
2.1492 |
2.6204 |
1.7768 |
4.9677 |
4.6387 |
4.1930 |
4.5538 |
| 1.7733 |
3.0695 |
2.5046 |
| H13 |
4.7832 |
6.4496 |
3.9466 |
1.0919 |
2.1492 |
2.6204 |
1.7768 |
4.6387 |
4.9677 |
4.5538 |
4.1930 |
1.7733 |
| 2.5046 |
3.0695 |
| H14 |
3.9782 |
5.1981 |
2.6087 |
2.1642 |
1.1010 |
2.0754 |
2.5001 |
4.1602 |
4.5246 |
2.9971 |
2.4129 |
3.0695 |
2.5046 |
| 1.7756 |
| H15 |
3.9782 |
5.1981 |
2.6087 |
2.1642 |
1.1010 |
2.0754 |
2.5001 |
4.5246 |
4.1602 |
2.4129 |
2.9971 |
2.5046 |
3.0695 |
1.7756 |
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Maximum atom distance is 7.1756Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
105.581 |
|
Cl2 |
C1 |
C3 |
109.785 |
|
C3 |
O6 |
C5 |
111.846 |
|
C4 |
C5 |
O6 |
107.529 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.217 |
|
C1 |
C3 |
H11 |
110.217 |
|
Cl2 |
C1 |
H8 |
107.798 |
|
Cl2 |
C1 |
H9 |
107.798 |
|
C3 |
C1 |
H8 |
110.801 |
|
C3 |
C1 |
H9 |
110.801 |
|
C4 |
C5 |
H14 |
110.873 |
|
C4 |
C5 |
H15 |
110.873 |
|
C5 |
C4 |
H7 |
110.203 |
|
C5 |
C4 |
H12 |
110.226 |
|
C5 |
C4 |
H13 |
110.226 |
|
O6 |
C3 |
H10 |
111.443 |
|
O6 |
C3 |
H11 |
111.443 |
|
O6 |
C5 |
H14 |
110.048 |
|
O6 |
C5 |
H15 |
110.048 |
|
H7 |
C4 |
H12 |
108.781 |
|
H7 |
C4 |
H13 |
108.781 |
|
H8 |
C1 |
H9 |
109.762 |
|
H10 |
C3 |
H11 |
107.952 |
|
H12 |
C4 |
H13 |
108.579 |
|
H14 |
C5 |
H15 |
107.486 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.