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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/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3530 |
-0.2821 |
0.0000 |
|
1.1991 |
0.6871 |
0.0000 |
| Cl2 |
-2.6925 |
0.9375 |
0.0000 |
|
2.8505 |
-0.0578 |
0.0000 |
| C3 |
0.0000 |
0.4139 |
0.0000 |
|
0.1282 |
-0.3936 |
0.0000 |
| C4 |
3.2592 |
-1.2955 |
0.0000 |
|
-3.5002 |
0.2227 |
0.0000 |
| C5 |
2.3079 |
-0.1117 |
0.0000 |
|
-2.2291 |
-0.6084 |
0.0000 |
| O6 |
0.9756 |
-0.6079 |
0.0000 |
|
-1.1159 |
0.2759 |
0.0000 |
| H7 |
4.2976 |
-0.9502 |
0.0000 |
|
-4.3806 |
-0.4272 |
0.0000 |
| H8 |
-1.4747 |
-0.9000 |
0.8899 |
|
1.1235 |
1.3124 |
0.8899 |
| H9 |
-1.4747 |
-0.9000 |
-0.8899 |
|
1.1235 |
1.3124 |
-0.8899 |
| H10 |
0.0933 |
1.0579 |
-0.8887 |
|
0.2388 |
-1.0348 |
-0.8887 |
| H11 |
0.0933 |
1.0579 |
0.8887 |
|
0.2388 |
-1.0348 |
0.8887 |
| H12 |
3.0995 |
-1.9159 |
-0.8864 |
|
-3.5404 |
0.8620 |
-0.8864 |
| H13 |
3.0995 |
-1.9159 |
0.8864 |
|
-3.5404 |
0.8620 |
0.8864 |
| H14 |
2.4747 |
0.5219 |
0.8869 |
|
-2.1915 |
-1.2624 |
0.8869 |
| H15 |
2.4747 |
0.5219 |
-0.8869 |
|
-2.1915 |
-1.2624 |
-0.8869 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8115 |
1.5215 |
4.7222 |
3.6648 |
2.3512 |
5.6899 |
1.0902 |
1.0902 |
2.1626 |
2.1626 |
4.8249 |
4.8249 |
4.0105 |
4.0105 |
| Cl2 |
1.8115 |
| 2.7429 |
6.3568 |
5.1093 |
3.9803 |
7.2405 |
2.3773 |
2.3773 |
2.9267 |
2.9267 |
6.5173 |
6.5173 |
5.2592 |
5.2592 |
| C3 |
1.5215 |
2.7429 |
| 3.6803 |
2.3670 |
1.4128 |
4.5089 |
2.1663 |
2.1663 |
1.1014 |
1.1014 |
3.9775 |
3.9775 |
2.6310 |
2.6310 |
| C4 |
4.7222 |
6.3568 |
3.6803 |
|
1.5187 |
2.3849 |
1.0943 |
4.8330 |
4.8330 |
4.0436 |
4.0436 |
1.0936 |
1.0936 |
2.1691 |
2.1691 |
| C5 |
3.6648 |
5.1093 |
2.3670 |
1.5187 |
|
1.4217 |
2.1591 |
3.9650 |
3.9650 |
2.6574 |
2.6574 |
2.1604 |
2.1604 |
1.1026 |
1.1026 |
| O6 |
2.3512 |
3.9803 |
1.4128 |
2.3849 |
1.4217 |
| 3.3396 |
2.6232 |
2.6232 |
2.0840 |
2.0840 |
2.6472 |
2.6472 |
2.0761 |
2.0761 |
| H7 |
5.6899 |
7.2405 |
4.5089 |
1.0943 |
2.1591 |
3.3396 |
| 5.8407 |
5.8407 |
4.7432 |
4.7432 |
1.7759 |
1.7759 |
2.5052 |
2.5052 |
| H8 |
1.0902 |
2.3773 |
2.1663 |
4.8330 |
3.9650 |
2.6232 |
5.8407 |
| 1.7798 |
3.0750 |
2.5084 |
5.0110 |
4.6856 |
4.1975 |
4.5581 |
| H9 |
1.0902 |
2.3773 |
2.1663 |
4.8330 |
3.9650 |
2.6232 |
5.8407 |
1.7798 |
| 2.5084 |
3.0750 |
4.6856 |
5.0110 |
4.5581 |
4.1975 |
| H10 |
2.1626 |
2.9267 |
1.1014 |
4.0436 |
2.6574 |
2.0840 |
4.7432 |
3.0750 |
2.5084 |
| 1.7774 |
4.2285 |
4.5860 |
3.0184 |
2.4409 |
| H11 |
2.1626 |
2.9267 |
1.1014 |
4.0436 |
2.6574 |
2.0840 |
4.7432 |
2.5084 |
3.0750 |
1.7774 |
| 4.5860 |
4.2285 |
2.4409 |
3.0184 |
| H12 |
4.8249 |
6.5173 |
3.9775 |
1.0936 |
2.1604 |
2.6472 |
1.7759 |
5.0110 |
4.6856 |
4.2285 |
4.5860 |
| 1.7728 |
3.0785 |
2.5165 |
| H13 |
4.8249 |
6.5173 |
3.9775 |
1.0936 |
2.1604 |
2.6472 |
1.7759 |
4.6856 |
5.0110 |
4.5860 |
4.2285 |
1.7728 |
| 2.5165 |
3.0785 |
| H14 |
4.0105 |
5.2592 |
2.6310 |
2.1691 |
1.1026 |
2.0761 |
2.5052 |
4.1975 |
4.5581 |
3.0184 |
2.4409 |
3.0785 |
2.5165 |
| 1.7738 |
| H15 |
4.0105 |
5.2592 |
2.6310 |
2.1691 |
1.1026 |
2.0761 |
2.5052 |
4.5581 |
4.1975 |
2.4409 |
3.0184 |
2.5165 |
3.0785 |
1.7738 |
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Maximum atom distance is 7.2405Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
106.452 |
|
Cl2 |
C1 |
C3 |
110.463 |
|
C3 |
O6 |
C5 |
113.247 |
|
C4 |
C5 |
O6 |
108.358 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.048 |
|
C1 |
C3 |
H11 |
110.048 |
|
Cl2 |
C1 |
H8 |
107.399 |
|
Cl2 |
C1 |
H9 |
107.399 |
|
C3 |
C1 |
H8 |
111.012 |
|
C3 |
C1 |
H9 |
111.012 |
|
C4 |
C5 |
H14 |
110.679 |
|
C4 |
C5 |
H15 |
110.679 |
|
C5 |
C4 |
H7 |
110.387 |
|
C5 |
C4 |
H12 |
110.529 |
|
C5 |
C4 |
H13 |
110.529 |
|
O6 |
C3 |
H10 |
111.367 |
|
O6 |
C3 |
H11 |
111.367 |
|
O6 |
C5 |
H14 |
110.018 |
|
O6 |
C5 |
H15 |
110.018 |
|
H7 |
C4 |
H12 |
108.515 |
|
H7 |
C4 |
H13 |
108.515 |
|
H8 |
C1 |
H9 |
109.423 |
|
H10 |
C3 |
H11 |
107.579 |
|
H12 |
C4 |
H13 |
108.295 |
|
H14 |
C5 |
H15 |
107.094 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.