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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 CH3CCl2CH3 (Propane, 2,2-dichloro-)
1A1 C2V
1910171554
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 INChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N
B3LYPultrafine/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3485 |
|
0.0000 |
0.3485 |
0.0000 |
| Cl2 |
1.4811 |
0.0000 |
-0.7229 |
|
1.4811 |
-0.7229 |
0.0000 |
| Cl3 |
-1.4811 |
0.0000 |
-0.7229 |
|
-1.4811 |
-0.7229 |
0.0000 |
| C4 |
0.0000 |
1.2757 |
1.1792 |
|
0.0000 |
1.1792 |
1.2757 |
| C5 |
0.0000 |
-1.2757 |
1.1792 |
|
0.0000 |
1.1792 |
-1.2757 |
| H6 |
0.0000 |
2.1600 |
0.5387 |
|
0.0000 |
0.5387 |
2.1600 |
| H7 |
0.0000 |
-2.1600 |
0.5387 |
|
0.0000 |
0.5387 |
-2.1600 |
| H8 |
-0.8911 |
1.2975 |
1.8147 |
|
-0.8911 |
1.8147 |
1.2975 |
| H9 |
0.8911 |
1.2975 |
1.8147 |
|
0.8911 |
1.8147 |
1.2975 |
| H10 |
0.8911 |
-1.2975 |
1.8147 |
|
0.8911 |
1.8147 |
-1.2975 |
| H11 |
-0.8911 |
-1.2975 |
1.8147 |
|
-0.8911 |
1.8147 |
-1.2975 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8280 |
1.8280 |
1.5223 |
1.5223 |
2.1683 |
2.1683 |
2.1511 |
2.1511 |
2.1511 |
2.1511 |
| Cl2 |
1.8280 |
| 2.9622 |
2.7275 |
2.7275 |
2.9070 |
2.9070 |
3.7081 |
2.9104 |
2.9104 |
3.7081 |
| Cl3 |
1.8280 |
2.9622 |
| 2.7275 |
2.7275 |
2.9070 |
2.9070 |
2.9104 |
3.7081 |
3.7081 |
2.9104 |
| C4 |
1.5223 |
2.7275 |
2.7275 |
| 2.5515 |
1.0918 |
3.4949 |
1.0947 |
1.0947 |
2.7963 |
2.7963 |
| C5 |
1.5223 |
2.7275 |
2.7275 |
2.5515 |
| 3.4949 |
1.0918 |
2.7963 |
2.7963 |
1.0947 |
1.0947 |
| H6 |
2.1683 |
2.9070 |
2.9070 |
1.0918 |
3.4949 |
| 4.3199 |
1.7794 |
1.7794 |
3.7916 |
3.7916 |
| H7 |
2.1683 |
2.9070 |
2.9070 |
3.4949 |
1.0918 |
4.3199 |
| 3.7916 |
3.7916 |
1.7794 |
1.7794 |
| H8 |
2.1511 |
3.7081 |
2.9104 |
1.0947 |
2.7963 |
1.7794 |
3.7916 |
| 1.7823 |
3.1480 |
2.5949 |
| H9 |
2.1511 |
2.9104 |
3.7081 |
1.0947 |
2.7963 |
1.7794 |
3.7916 |
1.7823 |
| 2.5949 |
3.1480 |
| H10 |
2.1511 |
2.9104 |
3.7081 |
2.7963 |
1.0947 |
3.7916 |
1.7794 |
3.1480 |
2.5949 |
| 1.7823 |
| H11 |
2.1511 |
3.7081 |
2.9104 |
2.7963 |
1.0947 |
3.7916 |
1.7794 |
2.5949 |
3.1480 |
1.7823 |
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Maximum atom distance is 4.3199Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.239 |
|
Cl2 |
C1 |
C4 |
108.651 |
|
Cl2 |
C1 |
C5 |
108.651 |
|
Cl3 |
C1 |
C4 |
108.651 |
|
Cl3 |
C1 |
C5 |
108.651 |
|
C4 |
C1 |
C5 |
113.861 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
111.013 |
|
C1 |
C4 |
H8 |
109.474 |
|
C1 |
C4 |
H9 |
109.474 |
|
C1 |
C5 |
H7 |
111.013 |
|
C1 |
C5 |
H10 |
109.474 |
|
C1 |
C5 |
H11 |
109.474 |
|
H6 |
C4 |
H8 |
108.932 |
|
H6 |
C4 |
H9 |
108.932 |
|
H7 |
C5 |
H10 |
108.932 |
|
H7 |
C5 |
H11 |
108.932 |
|
H8 |
C4 |
H9 |
108.984 |
|
H10 |
C5 |
H11 |
108.984 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.