|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3612 |
-0.2604 |
0.0000 |
|
1.2170 |
0.6631 |
0.0000 |
| Cl2 |
-2.6397 |
0.9815 |
0.0000 |
|
2.8133 |
-0.1297 |
0.0000 |
| C3 |
0.0000 |
0.3997 |
0.0000 |
|
0.1219 |
-0.3807 |
0.0000 |
| C4 |
3.2195 |
-1.3245 |
0.0000 |
|
-3.4701 |
0.2796 |
0.0000 |
| C5 |
2.2753 |
-0.1431 |
0.0000 |
|
-2.2105 |
-0.5576 |
0.0000 |
| O6 |
0.9485 |
-0.6430 |
0.0000 |
|
-1.0994 |
0.3231 |
0.0000 |
| H7 |
4.2578 |
-0.9852 |
0.0000 |
|
-4.3555 |
-0.3602 |
0.0000 |
| H8 |
-1.4854 |
-0.8748 |
0.8900 |
|
1.1478 |
1.2862 |
0.8900 |
| H9 |
-1.4854 |
-0.8748 |
-0.8900 |
|
1.1478 |
1.2862 |
-0.8900 |
| H10 |
0.1115 |
1.0353 |
-0.8895 |
|
0.2096 |
-1.0200 |
-0.8895 |
| H11 |
0.1115 |
1.0353 |
0.8895 |
|
0.2096 |
-1.0200 |
0.8895 |
| H12 |
3.0530 |
-1.9399 |
-0.8853 |
|
-3.4992 |
0.9164 |
-0.8853 |
| H13 |
3.0530 |
-1.9399 |
0.8853 |
|
-3.4992 |
0.9164 |
0.8853 |
| H14 |
2.4352 |
0.4860 |
0.8876 |
|
-2.1710 |
-1.2055 |
0.8876 |
| H15 |
2.4352 |
0.4860 |
-0.8876 |
|
-2.1710 |
-1.2055 |
-0.8876 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7824 |
1.5129 |
4.7027 |
3.6384 |
2.3412 |
5.6656 |
1.0886 |
1.0886 |
2.1538 |
2.1538 |
4.8052 |
4.8052 |
3.9696 |
3.9696 |
| Cl2 |
1.7824 |
| 2.7031 |
6.2967 |
5.0420 |
3.9388 |
7.1725 |
2.3602 |
2.3602 |
2.8919 |
2.8919 |
6.4595 |
6.4595 |
5.1757 |
5.1757 |
| C3 |
1.5129 |
2.7031 |
| 3.6521 |
2.3391 |
1.4096 |
4.4774 |
2.1501 |
2.1501 |
1.0989 |
1.0989 |
3.9470 |
3.9470 |
2.5933 |
2.5933 |
| C4 |
4.7027 |
6.2967 |
3.6521 |
|
1.5124 |
2.3711 |
1.0923 |
4.8094 |
4.8094 |
4.0025 |
4.0025 |
1.0909 |
1.0909 |
2.1635 |
2.1635 |
| C5 |
3.6384 |
5.0420 |
2.3391 |
1.5124 |
|
1.4178 |
2.1540 |
3.9332 |
3.9332 |
2.6195 |
2.6195 |
2.1488 |
2.1488 |
1.0996 |
1.0996 |
| O6 |
2.3412 |
3.9388 |
1.4096 |
2.3711 |
1.4178 |
| 3.3270 |
2.6018 |
2.6018 |
2.0757 |
2.0757 |
2.6258 |
2.6258 |
2.0670 |
2.0670 |
| H7 |
5.6656 |
7.1725 |
4.4774 |
1.0923 |
2.1540 |
3.3270 |
| 5.8128 |
5.8128 |
4.6974 |
4.6974 |
1.7739 |
1.7739 |
2.5049 |
2.5049 |
| H8 |
1.0886 |
2.3602 |
2.1501 |
4.8094 |
3.9332 |
2.6018 |
5.8128 |
| 1.7800 |
3.0603 |
2.4897 |
4.9883 |
4.6617 |
4.1500 |
4.5147 |
| H9 |
1.0886 |
2.3602 |
2.1501 |
4.8094 |
3.9332 |
2.6018 |
5.8128 |
1.7800 |
| 2.4897 |
3.0603 |
4.6617 |
4.9883 |
4.5147 |
4.1500 |
| H10 |
2.1538 |
2.8919 |
1.0989 |
4.0025 |
2.6195 |
2.0757 |
4.6974 |
3.0603 |
2.4897 |
| 1.7790 |
4.1839 |
4.5447 |
2.9765 |
2.3877 |
| H11 |
2.1538 |
2.8919 |
1.0989 |
4.0025 |
2.6195 |
2.0757 |
4.6974 |
2.4897 |
3.0603 |
1.7790 |
| 4.5447 |
4.1839 |
2.3877 |
2.9765 |
| H12 |
4.8052 |
6.4595 |
3.9470 |
1.0909 |
2.1488 |
2.6258 |
1.7739 |
4.9883 |
4.6617 |
4.1839 |
4.5447 |
| 1.7705 |
3.0675 |
2.5033 |
| H13 |
4.8052 |
6.4595 |
3.9470 |
1.0909 |
2.1488 |
2.6258 |
1.7739 |
4.6617 |
4.9883 |
4.5447 |
4.1839 |
1.7705 |
| 2.5033 |
3.0675 |
| H14 |
3.9696 |
5.1757 |
2.5933 |
2.1635 |
1.0996 |
2.0670 |
2.5049 |
4.1500 |
4.5147 |
2.9765 |
2.3877 |
3.0675 |
2.5033 |
| 1.7752 |
| H15 |
3.9696 |
5.1757 |
2.5933 |
2.1635 |
1.0996 |
2.0670 |
2.5049 |
4.5147 |
4.1500 |
2.3877 |
2.9765 |
2.5033 |
3.0675 |
1.7752 |
|
Maximum atom distance is 7.1725Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
106.420 |
|
Cl2 |
C1 |
C3 |
109.961 |
|
C3 |
O6 |
C5 |
111.645 |
|
C4 |
C5 |
O6 |
107.987 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.100 |
|
C1 |
C3 |
H11 |
110.100 |
|
Cl2 |
C1 |
H8 |
108.149 |
|
Cl2 |
C1 |
H9 |
108.149 |
|
C3 |
C1 |
H8 |
110.420 |
|
C3 |
C1 |
H9 |
110.420 |
|
C4 |
C5 |
H14 |
110.859 |
|
C4 |
C5 |
H15 |
110.859 |
|
C5 |
C4 |
H7 |
110.539 |
|
C5 |
C4 |
H12 |
110.205 |
|
C5 |
C4 |
H13 |
110.205 |
|
O6 |
C3 |
H10 |
111.075 |
|
O6 |
C3 |
H11 |
111.075 |
|
O6 |
C5 |
H14 |
109.743 |
|
O6 |
C5 |
H15 |
109.743 |
|
H7 |
C4 |
H12 |
108.680 |
|
H7 |
C4 |
H13 |
108.680 |
|
H8 |
C1 |
H9 |
109.683 |
|
H10 |
C3 |
H11 |
108.080 |
|
H12 |
C4 |
H13 |
108.479 |
|
H14 |
C5 |
H15 |
107.649 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.