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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/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3123 |
-1.2674 |
0.0000 |
|
-0.3043 |
1.7988 |
0.0000 |
| Cl2 |
1.2744 |
-3.1633 |
0.0000 |
|
-1.8901 |
2.8387 |
0.0000 |
| C3 |
-0.1358 |
-0.7385 |
0.0000 |
|
-0.6861 |
0.3052 |
0.0000 |
| C4 |
-1.0207 |
2.9544 |
0.0000 |
|
1.8610 |
-2.5113 |
0.0000 |
| C5 |
-1.3168 |
1.4382 |
0.0000 |
|
0.4428 |
-1.8990 |
0.0000 |
| O6 |
0.0000 |
0.7387 |
0.0000 |
|
0.6095 |
-0.4174 |
0.0000 |
| H7 |
-1.9663 |
3.5236 |
0.0000 |
|
1.7965 |
-3.6131 |
0.0000 |
| H8 |
1.8487 |
-0.9674 |
0.9065 |
|
0.2462 |
2.0719 |
0.9065 |
| H9 |
1.8487 |
-0.9674 |
-0.9065 |
|
0.2462 |
2.0719 |
-0.9065 |
| H10 |
-0.6801 |
-1.0721 |
-0.9031 |
|
-1.2688 |
0.0446 |
-0.9031 |
| H11 |
-0.6801 |
-1.0721 |
0.9031 |
|
-1.2688 |
0.0446 |
0.9031 |
| H12 |
-0.4410 |
3.2261 |
-0.8953 |
|
2.4127 |
-2.1865 |
-0.8953 |
| H13 |
-0.4410 |
3.2261 |
0.8953 |
|
2.4127 |
-2.1865 |
0.8953 |
| H14 |
-1.8830 |
1.1339 |
0.9020 |
|
-0.1283 |
-2.1943 |
0.9020 |
| H15 |
-1.8830 |
1.1339 |
-0.9020 |
|
-0.1283 |
-2.1943 |
-0.9020 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8964 |
1.5417 |
4.8235 |
3.7726 |
2.3972 |
5.8054 |
1.0952 |
1.0952 |
2.1962 |
2.1962 |
4.9058 |
4.9058 |
4.0975 |
4.0975 |
| Cl2 |
1.8964 |
| 2.8051 |
6.5341 |
5.2809 |
4.1049 |
7.4309 |
2.4441 |
2.4441 |
3.0015 |
3.0015 |
6.6760 |
6.6760 |
5.4082 |
5.4082 |
| C3 |
1.5417 |
2.8051 |
| 3.7974 |
2.4764 |
1.4835 |
4.6386 |
2.1937 |
2.1937 |
1.1059 |
1.1059 |
4.0759 |
4.0759 |
2.7152 |
2.7152 |
| C4 |
4.8235 |
6.5341 |
3.7974 |
|
1.5448 |
2.4394 |
1.1037 |
4.9432 |
4.9432 |
4.1405 |
4.1405 |
1.1007 |
1.1007 |
2.2071 |
2.2071 |
| C5 |
3.7726 |
5.2809 |
2.4764 |
1.5448 |
|
1.4910 |
2.1842 |
4.0778 |
4.0778 |
2.7427 |
2.7427 |
2.1829 |
2.1829 |
1.1076 |
1.1076 |
| O6 |
2.3972 |
4.1049 |
1.4835 |
2.4394 |
1.4910 |
| 3.4091 |
2.6740 |
2.6740 |
2.1348 |
2.1348 |
2.6801 |
2.6801 |
2.1250 |
2.1250 |
| H7 |
5.8054 |
7.4309 |
4.6386 |
1.1037 |
2.1842 |
3.4091 |
| 5.9619 |
5.9619 |
4.8570 |
4.8570 |
1.7935 |
1.7935 |
2.5556 |
2.5556 |
| H8 |
1.0952 |
2.4441 |
2.1937 |
4.9432 |
4.0778 |
2.6740 |
5.9619 |
| 1.8130 |
3.1113 |
2.5309 |
5.1063 |
4.7778 |
4.2826 |
4.6488 |
| H9 |
1.0952 |
2.4441 |
2.1937 |
4.9432 |
4.0778 |
2.6740 |
5.9619 |
1.8130 |
| 2.5309 |
3.1113 |
4.7778 |
5.1063 |
4.6488 |
4.2826 |
| H10 |
2.1962 |
3.0015 |
1.1059 |
4.1405 |
2.7427 |
2.1348 |
4.8570 |
3.1113 |
2.5309 |
| 1.8061 |
4.3048 |
4.6654 |
3.0938 |
2.5126 |
| H11 |
2.1962 |
3.0015 |
1.1059 |
4.1405 |
2.7427 |
2.1348 |
4.8570 |
2.5309 |
3.1113 |
1.8061 |
| 4.6654 |
4.3048 |
2.5126 |
3.0938 |
| H12 |
4.9058 |
6.6760 |
4.0759 |
1.1007 |
2.1829 |
2.6801 |
1.7935 |
5.1063 |
4.7778 |
4.3048 |
4.6654 |
| 1.7906 |
3.1124 |
2.5410 |
| H13 |
4.9058 |
6.6760 |
4.0759 |
1.1007 |
2.1829 |
2.6801 |
1.7935 |
4.7778 |
5.1063 |
4.6654 |
4.3048 |
1.7906 |
| 2.5410 |
3.1124 |
| H14 |
4.0975 |
5.4082 |
2.7152 |
2.2071 |
1.1076 |
2.1250 |
2.5556 |
4.2826 |
4.6488 |
3.0938 |
2.5126 |
3.1124 |
2.5410 |
| 1.8040 |
| H15 |
4.0975 |
5.4082 |
2.7152 |
2.2071 |
1.1076 |
2.1250 |
2.5556 |
4.6488 |
4.2826 |
2.5126 |
3.0938 |
2.5410 |
3.1124 |
1.8040 |
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Maximum atom distance is 7.4309Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
104.808 |
|
Cl2 |
C1 |
C3 |
108.916 |
|
C3 |
O6 |
C5 |
112.724 |
|
C4 |
C5 |
O6 |
106.929 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
111.027 |
|
C1 |
C3 |
H11 |
111.027 |
|
Cl2 |
C1 |
H8 |
106.478 |
|
Cl2 |
C1 |
H9 |
106.478 |
|
C3 |
C1 |
H8 |
111.473 |
|
C3 |
C1 |
H9 |
111.473 |
|
C4 |
C5 |
H14 |
111.569 |
|
C4 |
C5 |
H15 |
111.569 |
|
C5 |
C4 |
H7 |
109.999 |
|
C5 |
C4 |
H12 |
110.072 |
|
C5 |
C4 |
H13 |
110.072 |
|
O6 |
C3 |
H10 |
110.207 |
|
O6 |
C3 |
H11 |
110.207 |
|
O6 |
C5 |
H14 |
108.820 |
|
O6 |
C5 |
H15 |
108.820 |
|
H7 |
C4 |
H12 |
108.902 |
|
H7 |
C4 |
H13 |
108.902 |
|
H8 |
C1 |
H9 |
111.732 |
|
H10 |
C3 |
H11 |
109.491 |
|
H12 |
C4 |
H13 |
108.861 |
|
H14 |
C5 |
H15 |
109.046 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.