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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
wB97X-D/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3592 |
-0.2638 |
0.0000 |
|
1.2158 |
0.6623 |
0.0000 |
| Cl2 |
-2.6599 |
0.9688 |
0.0000 |
|
2.8283 |
-0.1194 |
0.0000 |
| C3 |
0.0000 |
0.4028 |
0.0000 |
|
0.1218 |
-0.3840 |
0.0000 |
| C4 |
3.2332 |
-1.3206 |
0.0000 |
|
-3.4811 |
0.2816 |
0.0000 |
| C5 |
2.2896 |
-0.1398 |
0.0000 |
|
-2.2248 |
-0.5588 |
0.0000 |
| O6 |
0.9607 |
-0.6238 |
0.0000 |
|
-1.1043 |
0.3042 |
0.0000 |
| H7 |
4.2689 |
-0.9811 |
0.0000 |
|
-4.3658 |
-0.3552 |
0.0000 |
| H8 |
-1.4886 |
-0.8765 |
0.8868 |
|
1.1540 |
1.2855 |
0.8868 |
| H9 |
-1.4886 |
-0.8765 |
-0.8868 |
|
1.1540 |
1.2855 |
-0.8868 |
| H10 |
0.1091 |
1.0388 |
-0.8863 |
|
0.2100 |
-1.0232 |
-0.8863 |
| H11 |
0.1091 |
1.0388 |
0.8863 |
|
0.2100 |
-1.0232 |
0.8863 |
| H12 |
3.0693 |
-1.9353 |
-0.8840 |
|
-3.5107 |
0.9170 |
-0.8840 |
| H13 |
3.0693 |
-1.9353 |
0.8840 |
|
-3.5107 |
0.9170 |
0.8840 |
| H14 |
2.4512 |
0.4884 |
0.8847 |
|
-2.1889 |
-1.2065 |
0.8847 |
| H15 |
2.4512 |
0.4884 |
-0.8847 |
|
-2.1889 |
-1.2065 |
-0.8847 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.7920 |
1.5139 |
4.7124 |
3.6509 |
2.3476 |
5.6736 |
1.0856 |
1.0856 |
2.1537 |
2.1537 |
4.8152 |
4.8152 |
3.9834 |
3.9834 |
| Cl2 |
1.7920 |
| 2.7195 |
6.3222 |
5.0722 |
3.9554 |
7.1980 |
2.3587 |
2.3587 |
2.9083 |
2.9083 |
6.4837 |
6.4837 |
5.2093 |
5.2093 |
| C3 |
1.5139 |
2.7195 |
| 3.6639 |
2.3531 |
1.4060 |
4.4876 |
2.1538 |
2.1538 |
1.0963 |
1.0963 |
3.9584 |
3.9584 |
2.6074 |
2.6074 |
| C4 |
4.7124 |
6.3222 |
3.6639 |
|
1.5115 |
2.3769 |
1.0900 |
4.8248 |
4.8248 |
4.0140 |
4.0140 |
1.0890 |
1.0890 |
2.1603 |
2.1603 |
| C5 |
3.6509 |
5.0722 |
2.3531 |
1.5115 |
|
1.4143 |
2.1506 |
3.9502 |
3.9502 |
2.6324 |
2.6324 |
2.1478 |
2.1478 |
1.0970 |
1.0970 |
| O6 |
2.3476 |
3.9554 |
1.4060 |
2.3769 |
1.4143 |
| 3.3275 |
2.6171 |
2.6171 |
2.0676 |
2.0676 |
2.6358 |
2.6358 |
2.0595 |
2.0595 |
| H7 |
5.6736 |
7.1980 |
4.4876 |
1.0900 |
2.1506 |
3.3275 |
| 5.8263 |
5.8263 |
4.7085 |
4.7085 |
1.7695 |
1.7695 |
2.4992 |
2.4992 |
| H8 |
1.0856 |
2.3587 |
2.1538 |
4.8248 |
3.9502 |
2.6171 |
5.8263 |
| 1.7735 |
3.0602 |
2.4942 |
5.0030 |
4.6792 |
4.1695 |
4.5303 |
| H9 |
1.0856 |
2.3587 |
2.1538 |
4.8248 |
3.9502 |
2.6171 |
5.8263 |
1.7735 |
| 2.4942 |
3.0602 |
4.6792 |
5.0030 |
4.5303 |
4.1695 |
| H10 |
2.1537 |
2.9083 |
1.0963 |
4.0140 |
2.6324 |
2.0676 |
4.7085 |
3.0602 |
2.4942 |
| 1.7726 |
4.1962 |
4.5543 |
2.9875 |
2.4059 |
| H11 |
2.1537 |
2.9083 |
1.0963 |
4.0140 |
2.6324 |
2.0676 |
4.7085 |
2.4942 |
3.0602 |
1.7726 |
| 4.5543 |
4.1962 |
2.4059 |
2.9875 |
| H12 |
4.8152 |
6.4837 |
3.9584 |
1.0890 |
2.1478 |
2.6358 |
1.7695 |
5.0030 |
4.6792 |
4.1962 |
4.5543 |
| 1.7679 |
3.0634 |
2.5012 |
| H13 |
4.8152 |
6.4837 |
3.9584 |
1.0890 |
2.1478 |
2.6358 |
1.7695 |
4.6792 |
5.0030 |
4.5543 |
4.1962 |
1.7679 |
| 2.5012 |
3.0634 |
| H14 |
3.9834 |
5.2093 |
2.6074 |
2.1603 |
1.0970 |
2.0595 |
2.4992 |
4.1695 |
4.5303 |
2.9875 |
2.4059 |
3.0634 |
2.5012 |
| 1.7694 |
| H15 |
3.9834 |
5.2093 |
2.6074 |
2.1603 |
1.0970 |
2.0595 |
2.4992 |
4.5303 |
4.1695 |
2.4059 |
2.9875 |
2.5012 |
3.0634 |
1.7694 |
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Maximum atom distance is 7.1980Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
106.972 |
|
Cl2 |
C1 |
C3 |
110.413 |
|
C3 |
O6 |
C5 |
113.089 |
|
C4 |
C5 |
O6 |
108.615 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.171 |
|
C1 |
C3 |
H11 |
110.171 |
|
Cl2 |
C1 |
H8 |
107.560 |
|
Cl2 |
C1 |
H9 |
107.560 |
|
C3 |
C1 |
H8 |
110.827 |
|
C3 |
C1 |
H9 |
110.827 |
|
C4 |
C5 |
H14 |
110.820 |
|
C4 |
C5 |
H15 |
110.820 |
|
C5 |
C4 |
H7 |
110.473 |
|
C5 |
C4 |
H12 |
110.302 |
|
C5 |
C4 |
H13 |
110.302 |
|
O6 |
C3 |
H10 |
110.829 |
|
O6 |
C3 |
H11 |
110.829 |
|
O6 |
C5 |
H14 |
109.534 |
|
O6 |
C5 |
H15 |
109.534 |
|
H7 |
C4 |
H12 |
108.593 |
|
H7 |
C4 |
H13 |
108.593 |
|
H8 |
C1 |
H9 |
109.544 |
|
H10 |
C3 |
H11 |
107.884 |
|
H12 |
C4 |
H13 |
108.522 |
|
H14 |
C5 |
H15 |
107.503 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.